From 782b645c7c7dd34a01ff849b0f105e7daadc9d0b Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 4 Jun 2020 22:14:25 +0530 Subject: [PATCH 01/76] added annotation class --- cobra/core/__init__.py | 1 + cobra/core/annotation.py | 159 +++++++++++++++++++++++++++++++++++++++ 2 files changed, 160 insertions(+) create mode 100644 cobra/core/annotation.py diff --git a/cobra/core/__init__.py b/cobra/core/__init__.py index 9ced664ae..22ef3fea3 100644 --- a/cobra/core/__init__.py +++ b/cobra/core/__init__.py @@ -13,3 +13,4 @@ from cobra.core.solution import Solution, LegacySolution, get_solution from cobra.core.species import Species from cobra.core.summary import MetaboliteSummary, ReactionSummary, Summary +from cobra.core.annotation import Annotation diff --git a/cobra/core/annotation.py b/cobra/core/annotation.py new file mode 100644 index 000000000..01ce35b9b --- /dev/null +++ b/cobra/core/annotation.py @@ -0,0 +1,159 @@ +import libsbml +import collections +from cobra.core.object import Object + +QUALIFIER_TYPES = ( + "is", "hasPart", "isPartOf", "isVersionOf", "hasVersion", + "isHomologTo", "isDescribedBy", "isEncodedBy", "encodes", + "occursIn", "hasProperty", "isPropertyOf", "hasTaxon", + "unknown", "bqm_is", "bqm_isDescribedBy", "bqm_isDerivedFrom", + "bqm_isInstanceOf", "bqm_hasInstance", "bqm_unknown", +) + +class Annotation: + """Annotation is a class used to hold the annotation + information of each component of SBML model derived from SBase + + """ + + def __init__(self): + self._cvTerms = [] + self.history = History() + self.listofKeyValue = [] + + + + + class MyDict(dict): + def __setitem__(self, key, value): + if key == 'resource': + if isinstance(value, list): + for item in value: + if not isinstance(item, list) or len(item) != 2: + raise TypeError("Each resource must be of the " + "form ['resource', 'provider']") + + super().__setitem__(key, value) + else: + raise TypeError("All the resources must be present inside a list") + elif key == "cvTerm": + if not isinstance(value, CVTerm): + raise TypeError("value must be of the form CVTerm") + else: + super().__setitem__(key, value) + else: + raise ValueError("Can't accept keys other than 'resource' and 'cvTerm'") + + + class CVTerm: + + def __init__(self): + self._qualifier = "" + self._groupResource = [] + + @property + def qualifier(self): + return getattr(self, "_qualifier", None) + + @qualifier.setter + def qualifier(self, value): + if value == self.qualifier: + pass + elif not isinstance(value, string_types): + raise TypeError("qualifier must be a string") + elif value not in QUALIFIER_TYPES: + raise ValueError("%s is not a valid qualifier", qualifier) + else: + self._qualifier = value + + @property + def groupResource(self): + return getattr(self, "_groupResource") + + + class History: + + def __init__(self): + self.creator = { + "first_name" : "", + "last_name" : "", + "email" : "", + "organization_name" : "" + } + self._created = libsbml.Date() + self._modified = [] + + @property + def created(self): + return self._created.getDateAsString() + + @created.setter + def created(self, value): + if not isinstance(value, str): + raise TypeError("date passed must be a string") + else: + result = self._created.setDateAsString(value) + if result != 0: + raise ValueError(libsbml.OperationReturnValue_toString(result)) + + @property + def modified(self): + return getattr(self, "_modified", []) + + @modified.setter + def modified(self, value): + if not isinstance(value, list): + raise TypeError("value passed must be a list") + else: + date = libsbml.Date() + modified_list = [] + for item in value: + if isinstance(item, str): + result = date.setDateAsString(item) + if result != 0: + raise ValueError(libsbml.OperationReturnValue_toString(result)) + modified_list.append(date.getDateAsString()) + else: + raise TypeError("%s must be of type string") + self._modified = modified_list + + def add_modified_date(self, date): + if not isinstance(date, str): + raise TypeError("date passed must be a string") + lib_date = libsbml.Date() + result = lib_date.setDateAsString(date) + if result != 0: + raise ValueError(libsbml.OperationReturnValue_toString(result)) + self._modified.append(lib_date.getDateAsString()) + + + + class KeyValuePairs(Object): + + def __init__(self, id=None, name=None): + Object.__init__(self, id, name) + self._key = '' + self._value = '' + self.uri = '' + + @property + def key(self): + return getattr(self, "_key", '') + + @key.setter + def key(self, inKey): + if not isinstance(inKey, string_types): + raise TypeError("the key must be of type string") + else: + self._key = inKey + + @property + def value(self): + return getattr(self, "_key", '') + + @value.setter + def value(self, inValue): + if not isinstance(inValue, string_types): + raise TypeError("the value must be of type string") + else: + self._value = inValue From 970997455636cbb0d39a4136b23a65039441a91a Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Fri, 5 Jun 2020 00:23:10 +0530 Subject: [PATCH 02/76] made some modifications --- cobra/core/annotation.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cobra/core/annotation.py b/cobra/core/annotation.py index 01ce35b9b..0f9dffd22 100644 --- a/cobra/core/annotation.py +++ b/cobra/core/annotation.py @@ -138,7 +138,7 @@ def __init__(self, id=None, name=None): @property def key(self): - return getattr(self, "_key", '') + return getattr(self, "_key", None) @key.setter def key(self, inKey): @@ -149,7 +149,7 @@ def key(self, inKey): @property def value(self): - return getattr(self, "_key", '') + return getattr(self, "_key", None) @value.setter def value(self, inValue): From a7af772c5731b2a0591f630874286c6e1c04c694 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Tue, 9 Jun 2020 18:13:15 +0530 Subject: [PATCH 03/76] made the complete metadata package --- cobra/core/__init__.py | 2 +- cobra/core/annotation.py | 159 ---------------------- cobra/core/meta_data/__init__.py | 8 ++ cobra/core/meta_data/cvTerm.py | 189 +++++++++++++++++++++++++++ cobra/core/meta_data/history.py | 176 +++++++++++++++++++++++++ cobra/core/meta_data/keyValuePair.py | 95 ++++++++++++++ cobra/core/meta_data/metaData.py | 100 ++++++++++++++ 7 files changed, 569 insertions(+), 160 deletions(-) delete mode 100644 cobra/core/annotation.py create mode 100644 cobra/core/meta_data/__init__.py create mode 100644 cobra/core/meta_data/cvTerm.py create mode 100644 cobra/core/meta_data/history.py create mode 100644 cobra/core/meta_data/keyValuePair.py create mode 100644 cobra/core/meta_data/metaData.py diff --git a/cobra/core/__init__.py b/cobra/core/__init__.py index 22ef3fea3..a52915fbb 100644 --- a/cobra/core/__init__.py +++ b/cobra/core/__init__.py @@ -13,4 +13,4 @@ from cobra.core.solution import Solution, LegacySolution, get_solution from cobra.core.species import Species from cobra.core.summary import MetaboliteSummary, ReactionSummary, Summary -from cobra.core.annotation import Annotation +from cobra.core.meta_data import * diff --git a/cobra/core/annotation.py b/cobra/core/annotation.py deleted file mode 100644 index 0f9dffd22..000000000 --- a/cobra/core/annotation.py +++ /dev/null @@ -1,159 +0,0 @@ -import libsbml -import collections -from cobra.core.object import Object - -QUALIFIER_TYPES = ( - "is", "hasPart", "isPartOf", "isVersionOf", "hasVersion", - "isHomologTo", "isDescribedBy", "isEncodedBy", "encodes", - "occursIn", "hasProperty", "isPropertyOf", "hasTaxon", - "unknown", "bqm_is", "bqm_isDescribedBy", "bqm_isDerivedFrom", - "bqm_isInstanceOf", "bqm_hasInstance", "bqm_unknown", -) - -class Annotation: - """Annotation is a class used to hold the annotation - information of each component of SBML model derived from SBase - - """ - - def __init__(self): - self._cvTerms = [] - self.history = History() - self.listofKeyValue = [] - - - - - class MyDict(dict): - def __setitem__(self, key, value): - if key == 'resource': - if isinstance(value, list): - for item in value: - if not isinstance(item, list) or len(item) != 2: - raise TypeError("Each resource must be of the " - "form ['resource', 'provider']") - - super().__setitem__(key, value) - else: - raise TypeError("All the resources must be present inside a list") - elif key == "cvTerm": - if not isinstance(value, CVTerm): - raise TypeError("value must be of the form CVTerm") - else: - super().__setitem__(key, value) - else: - raise ValueError("Can't accept keys other than 'resource' and 'cvTerm'") - - - class CVTerm: - - def __init__(self): - self._qualifier = "" - self._groupResource = [] - - @property - def qualifier(self): - return getattr(self, "_qualifier", None) - - @qualifier.setter - def qualifier(self, value): - if value == self.qualifier: - pass - elif not isinstance(value, string_types): - raise TypeError("qualifier must be a string") - elif value not in QUALIFIER_TYPES: - raise ValueError("%s is not a valid qualifier", qualifier) - else: - self._qualifier = value - - @property - def groupResource(self): - return getattr(self, "_groupResource") - - - class History: - - def __init__(self): - self.creator = { - "first_name" : "", - "last_name" : "", - "email" : "", - "organization_name" : "" - } - self._created = libsbml.Date() - self._modified = [] - - @property - def created(self): - return self._created.getDateAsString() - - @created.setter - def created(self, value): - if not isinstance(value, str): - raise TypeError("date passed must be a string") - else: - result = self._created.setDateAsString(value) - if result != 0: - raise ValueError(libsbml.OperationReturnValue_toString(result)) - - @property - def modified(self): - return getattr(self, "_modified", []) - - @modified.setter - def modified(self, value): - if not isinstance(value, list): - raise TypeError("value passed must be a list") - else: - date = libsbml.Date() - modified_list = [] - for item in value: - if isinstance(item, str): - result = date.setDateAsString(item) - if result != 0: - raise ValueError(libsbml.OperationReturnValue_toString(result)) - modified_list.append(date.getDateAsString()) - else: - raise TypeError("%s must be of type string") - self._modified = modified_list - - def add_modified_date(self, date): - if not isinstance(date, str): - raise TypeError("date passed must be a string") - lib_date = libsbml.Date() - result = lib_date.setDateAsString(date) - if result != 0: - raise ValueError(libsbml.OperationReturnValue_toString(result)) - self._modified.append(lib_date.getDateAsString()) - - - - class KeyValuePairs(Object): - - def __init__(self, id=None, name=None): - Object.__init__(self, id, name) - self._key = '' - self._value = '' - self.uri = '' - - @property - def key(self): - return getattr(self, "_key", None) - - @key.setter - def key(self, inKey): - if not isinstance(inKey, string_types): - raise TypeError("the key must be of type string") - else: - self._key = inKey - - @property - def value(self): - return getattr(self, "_key", None) - - @value.setter - def value(self, inValue): - if not isinstance(inValue, string_types): - raise TypeError("the value must be of type string") - else: - self._value = inValue diff --git a/cobra/core/meta_data/__init__.py b/cobra/core/meta_data/__init__.py new file mode 100644 index 000000000..a10d61c67 --- /dev/null +++ b/cobra/core/meta_data/__init__.py @@ -0,0 +1,8 @@ + + +from __future__ import absolute_import + +from cobra.core.meta_data.metaData import MetaData +from cobra.core.meta_data.cvTerm import CVTerm +from cobra.core.meta_data.history import History +from cobra.core.meta_data.keyValuePair import KeyValuePair diff --git a/cobra/core/meta_data/cvTerm.py b/cobra/core/meta_data/cvTerm.py new file mode 100644 index 000000000..8a02ecedd --- /dev/null +++ b/cobra/core/meta_data/cvTerm.py @@ -0,0 +1,189 @@ +# -*- coding: utf-8 -*- + +""" +Define the Controlled Vocabulary term class for refering to external +resources +""" + +from __future__ import absolute_import + + +class CVTerm(dict) : + """ + Class representation of Controlled Vocabulary term inside Annotation. + It will look similar to a dictionary, but will have restrictions on the + type of keys and values + + Parameters + ---------- + cvterm : dict + A dictionary that maps the provider to its corresponding CVList + + Attributes + ---------- + The providers are set as keys for accessing their CVLists + + """ + + def __init__(self, cvterm={}): + if not isinstance(cvterm, dict): + raise TypeError("The annotation data must be in a dict form") + else: + for key, value in cvterm.items(): + if not isinstance(key, str): + raise TypeError("the provider must be of type string") + if isinstance(value, list): + dict.__setitem__(self, key, self.CVList(value)) + else: + dict.__setitem__(self, key, value) + + def __getitem__(self,key): + return dict.__getitem__(self,key) + + def __setitem__(self, key, value): + """Make sure that key passed is of type string and value + passed confirms to CVList type (CVList or list) + """ + if not isinstance(key, str): + raise TypeError("The key passed must be a string") + if isinstance(value, list): + dict.__setitem__(self, key, self.CVList(value)) + elif isinstance(value, self.CVList): + dict.__setitem__(self, key, value) + else: + raise TypeError("The value passed does not confirm to CVList type") + + def __delitem__(self, key): + dict.__delitem__(self,key) + + def __iter__(self): + return dict.__iter__(self) + + def __len__(self): + return dict.__len__(self) + + def __contains__(self, x): + return dict.__contains__(self,x) + + + class CVList(list): + """ + Class representation of all sets of resources and their nested + annotation corresponding to a given qualifier. It have similar + structure like that of a list but has only restricted type of + entries (of type ExternalResources) within it + + Parameters + ---------- + cvlist : list + a list containing entries confirming to ExternalResources structure + + """ + + def __init__(self, cvlist=[]): + if not isinstance(cvlist, list): + raise TypeError("The resources passed must be inside a list") + for item in cvlist: + if isinstance(item, self.ExternalResources): + list.append(self, item) + elif isinstance(item, dict): + list.append(self, CVTerm.ExternalResources(item)) + else: + raise TypeError("All items must confirm to ExternalResources structure") + + def __len__(self): + return list.__len__(self) + + def __delitem__(self, index): + list.__delitem__(self, index) + + def insert(self, index, value): + list.insert(self, index, CVTerm.ExternalResources(value)) + + def append(self, value): + list.append(self, CVTerm.ExternalResources(value)) + + def __setitem__(self, index, value): + list.__setitem__(self, index, CVTerm.ExternalResources(value)) + + def __getitem__(self, index): + return list.__getitem__(self, index) + + + class ExternalResources(dict): + """ + Class representation of a single set of resources and its nested + annotation. Its a special type of dict with restricted keys and + values + + Parameters + ---------- + data : dict + A dictionary containing the resources and nested annotation + { + "resources" : [], + "nested_data" : CVTerm + } + + Allowed Keys + ---------- + "resources" : string + for accessing the mapped resources + "nested_data" : string + for accessing the nested annotation data + + """ + + ANNOTATION_KEYS = ['resources', 'nested_data'] + + def __init__(self, data={}): + self._resources = [] + self._nested_data = None + if not isinstance(data, dict): + raise TypeError("The value passed must be of type dict.") + for key, value in data.items(): + if key not in ANNOTATION_KEYS: + raise ValueError("Key '%s' is not allowed. Only allowed keys are 'resource', 'nested_data'." %key) + if key == 'resources': + if not isinstance(value, list): + raise TypeError("Resources must be put in a list") + dict.__setitem__(self, key, value) + if key == 'nested_data': + if isinstance(value, CVTerm): + dict.__setitem__(self, key, value) + elif isinstance(value, dict): + dict.__setitem__(self, key, CVTerm(value)) + else: + raise TypeError("The nested data structure does not have valid CVTerm format") + + def __getitem__(self,key): + if key not in ANNOTATION_KEYS: + raise ValueError("Key %s is not allowed. Allowed keys are 'resources', 'nested_data'." %key) + return dict.__getitem__(self,key) + + def __setitem__(self, key, value): + """Restricting the keys and values that can be set. + Only allowed keys are 'resources' and 'nested_data' + """ + if key not in ANNOTATION_KEYS: + raise ValueError("Key %s is not allowed. Allowed keys are 'resources', 'nested_data'." %key) + if key == 'resources': + if not isinstance(value, list): + raise TypeError("Resources must be put in a list") + dict.__setitem__(self, key, value) + elif key == 'nested_data': + if not isinstance(value,CVTerm): + raise TypeError("The value passed must be of type CVTerm.") + dict.__setitem__(self, key, value) + + def __delitem__(self, key): + dict.__delitem__(self,key) + + def __iter__(self): + return dict.__iter__(self) + + def __len__(self): + return dict.__len__(self) + + def __contains__(self, x): + return dict.__contains__(self,x) diff --git a/cobra/core/meta_data/history.py b/cobra/core/meta_data/history.py new file mode 100644 index 000000000..6cf0407c5 --- /dev/null +++ b/cobra/core/meta_data/history.py @@ -0,0 +1,176 @@ +# -*- coding: utf-8 -*- + +from __future__ import absolute_import + +import datetime + +# The possible keys inside creator dict +CREATOR_KEYS = ["first_name", "last_name", "email", "organization_name"] + +def validateDate(date_text): + """Validate if the date format is of type w3cdtf ISO 8601""" + try: + datetime.datetime.strptime(date_text, '%Y-%m-%dT%H:%M:%S%z') + except ValueError as e: + raise ValueError(str(e)) + return True + + +class History: + """ + Class representation of history of a given component i.e. creator, + created date and modification dates + + Parameters + ---------- + creator : dict + A dictionary containong details of creator's name, email and + organisation name + created : string + The date when component is created in W3CDTF ISO 8601 format + modified : list + A list of dates about the component modification + + Attributes + ---------- + creator : dict + A dictionary containong details of creator's name, email and + organisation name + created : string + The date when component is created in W3CDTF ISO 8601 format + modified : list + A list of dates about the component modification + + """ + + def __init__(self, creator={}, created=None, modified=[]): + self._creator = self.Creator(creator) + if isinstance(created, str): + validateDate(created) + self._created = created + elif created == None: + self._created = None + else: + raise TypeError("Only None and string type possible for created date") + self._modified = self.ModifiedHistory(modified) + + @property + def creator(self): + return self._creator + + @creator.setter + def creator(self, creator_dict): + self._creator = self.Creator(creator_dict) + + @property + def created(self): + return self._created + + @created.setter + def created(self, value): + if not isinstance(value, str): + raise TypeError("date passed must be a string") + else: + validateDate(value) + self._created = value + + @property + def modified(self): + return self._modified + + @modified.setter + def modified(self, value): + self._modified = self.ModifiedHistory(value) + + + class Creator(dict): + """A dictionary extension to store basic info of this component + creator + + Parameters + ---------- + creator_dict : dict containing info about creator + { + "first_name" : "abc", + "last_name" : "abc", + "email" : "abc", + "organization_name" : "abc" + } + """ + + def __init__(self, creator_dict={}): + if not isinstance(creator_dict, dict): + raise TypeError("The value passed must be of type dict.") + for key in CREATOR_KEYS: + if key not in creator_dict: + dict.__setitem__(self, key, None) + else: + if not isinstance(creator_dict[key], str): + raise TypeError("All the values passed must be of type string.") + else: + dict.__setitem__(self, key, creator_dict[key]) + + def __getitem__(self,key): + if key not in CREATOR_KEYS: + raise ValueError("Key %s is not allowed. Allowed keys are 'first_name', 'last_name', 'email', 'organization_name'." %key) + return dict.__getitem__(self,key) + + def __setitem__(self, key, value): + if key not in CREATOR_KEYS: + raise ValueError("Key %s is not allowed. Allowed keys are 'first_name', 'last_name', 'email', 'organization_name'." %key) + if not isinstance(value, str): + raise TypeError("Value passed must be of type string.") + dict.__setitem__(self,key,value) + + def __delitem__(self, key): + dict.__delitem__(self,key) + + def __iter__(self): + return dict.__iter__(self) + + def __len__(self): + return dict.__len__(self) + + def __contains__(self, x): + return dict.__contains__(self,x) + + + class ModifiedHistory(list): + """A list extension to store modification dates. Only Restricted + type of entries are possible. + + Parameters + ---------- + modifiedList : list containing modification dates in W3CDTF ISO + 8601 format + """ + + def __init__(self, modifiedList=[]): + if not isinstance(modifiedList, list): + raise TypeError("The dates passed must be inside a list") + for item in modifiedList: + if not isinstance(item, str): + raise ValueError("Each date must be of type string") + validateDate(item) + list.append(self, item) + + def __len__(self): + return list.__len__(self) + + def __delitem__(self, index): + list.__delitem__(self,index) + + def insert(self, index, value): + validateDate(value) + list.insert(self,index, value) + + def append(self, value): + validateDate(value) + list.append(self,value) + + def __setitem__(self, index, value): + validateDate(value) + list.__setitem__(self,index, value) + + def __getitem__(self, index): + return list.__getitem__(self,index) diff --git a/cobra/core/meta_data/keyValuePair.py b/cobra/core/meta_data/keyValuePair.py new file mode 100644 index 000000000..2946597cc --- /dev/null +++ b/cobra/core/meta_data/keyValuePair.py @@ -0,0 +1,95 @@ +# -*- coding: utf-8 -*- + +from __future__ import absolute_import + +from cobra.core.object import Object + + +class KeyValuePair(Object): + """ + Class representation of key-value pairs supported in fba-v3 + + Parameters + ---------- + data : dict + A dictionary containong data about key-value pairs + { + "id" : "abc", + "name" : "abc", + "key" : "abc", + "value" : "abc", + "uri" : "abc" + } + + Attributes + ---------- + id : string + The identifier to associate with this key-value pair + name : string + A human readable name for this key-value pair + key : string + The key by which we can refer to the value. Must be + unique in a given list of key-value pair + value : string + The value corresponding to that key + uri : string + The uri identifies a resource that defines the associated + key component + + """ + + def __init__(self, data={}): + if "id" in data: + id = data["id"] + else: + id = None + if "name" in data: + name = data["name"] + else: + name = None + Object.__init__(self, id, name) + if "key" in data: + self._key = data["key"] + else: + self._key = None + if "value" in data: + self._value = data["value"] + else: + self._value = None + if "uri" in data: + self._uri = data["uri"] + else: + self._uri = None + + @property + def key(self): + return getattr(self, "_key", None) + + @key.setter + def key(self, inKey): + if not isinstance(inKey, str): + raise TypeError("the key must be of type string") + else: + self._key = inKey + + @property + def value(self): + return getattr(self, "_key", None) + + @value.setter + def value(self, inValue): + if not isinstance(inValue, str): + raise TypeError("the value must be of type string") + else: + self._value = inValue + + @property + def uri(self): + return getattr(self, "_uri", None) + + @uri.setter + def uri(self, inUri): + if not isinstance(inUri, str): + raise TypeError("the uri must be of type string") + else: + self._uri = inUri diff --git a/cobra/core/meta_data/metaData.py b/cobra/core/meta_data/metaData.py new file mode 100644 index 000000000..498b3c873 --- /dev/null +++ b/cobra/core/meta_data/metaData.py @@ -0,0 +1,100 @@ +# -*- coding: utf-8 -*- + +from __future__ import absolute_import + +from cobra.core.meta_data.cvTerm import CVTerm +from cobra.core.meta_data.history import History +from cobra.core.meta_data.keyValuePair import KeyValuePair + + +class MetaData: + """Class representation of the meta-data of the component. + It is a combination of three classes i.e CVTerm, History + and KeyValuePair class. + + Parameters + ---------- + cvterm : dict, CVTerm + The cvterm holds data for external resources + history : dict, History + The history is holding the data about the creator, + created and modified dates. + listofKeyValue : list + Some key-value pairs which are not suitable to be + represented anywhere else in the model. + + """ + + def __init__(self, cvterm=None, history=None, listofKeyValue=None): + # setting the cvterm + if isinstance(cvterm, CVTerm): + self._cvTerms = cvterm + elif isinstance(cvterm, dict): + self._cvTerms = CVTerm(cvterm) + else: + self._cvTerms = CVTerm() + # setting the history of the component + if isinstance(history, History): + self._history = history + elif isinstance(history, dict): + if "creator" not in history: + history["creator"] = {} + if "created" not in history: + history["created"] = None + if "modified" not in history: + history["modified"] = [] + self._history = History(history["creator"], history["created"], history["modified"]) + else: + self._history = History() + # setting the list of key-value pair + if listofKeyValue is not None: + if isinstance(listofKeyValue, list): + keyValue = [] + for item in listofKeyValue: + if isinstance(item, dict): + keyValue.append(KeyValuePair(item)) + if isinstance(item, KeyValuePair): + keyValue.append(item) + else: + raise TypeError("Each entry of key-value pair must be a dict or KeyValuePair object") + self.listofKeyValue = keyValue + else: + raise TypeError("Key value pairs must be passed in a list") + else: + self.listofKeyValue = [] + + @property + def cvTerms(self): + return getattr(self, "_cvTerms", None) + + @cvTerms.setter + def cvTerms(self, value): + if value == self._cvTerms: + pass + elif isinstance(value, CVTerm): + self._cvTerms = value + elif isinstance(cvterm, dict): + self._cvTerms = CVTerm(cvterm) + else: + raise TypeError("This passed format for cvterm is not acceptable") + + @property + def history(self): + return getattr(self, "_history", None) + + @history.setter + def history(self, value): + if value == self._history: + pass + elif isinstance(value, History): + self._history = value + elif isinstance(history, dict): + if "creator" not in history: + history["creator"] = {} + if "created" not in history: + history["created"] = None + if "modified" not in history: + history["modified"] = [] + self._history = History(value["creator"], value["created"], value["modified"]) + else: + raise TypeError("This passed format for history is not acceptable") From a1914139c6036dbf29535f346fa2d08cb83af4b7 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Wed, 10 Jun 2020 18:10:46 +0530 Subject: [PATCH 04/76] modified meta_data classes --- cobra/core/meta_data/__init__.py | 2 +- cobra/core/meta_data/cvTerm.py | 55 ++++---- cobra/core/meta_data/history.py | 120 ++++++++++++++---- cobra/core/meta_data/keyValuePair.py | 183 ++++++++++++++++----------- cobra/core/meta_data/metaData.py | 64 ++++++---- 5 files changed, 275 insertions(+), 149 deletions(-) diff --git a/cobra/core/meta_data/__init__.py b/cobra/core/meta_data/__init__.py index a10d61c67..173d65d52 100644 --- a/cobra/core/meta_data/__init__.py +++ b/cobra/core/meta_data/__init__.py @@ -5,4 +5,4 @@ from cobra.core.meta_data.metaData import MetaData from cobra.core.meta_data.cvTerm import CVTerm from cobra.core.meta_data.history import History -from cobra.core.meta_data.keyValuePair import KeyValuePair +from cobra.core.meta_data.keyValuePair import ListOfKeyValue diff --git a/cobra/core/meta_data/cvTerm.py b/cobra/core/meta_data/cvTerm.py index 8a02ecedd..2a1a36c41 100644 --- a/cobra/core/meta_data/cvTerm.py +++ b/cobra/core/meta_data/cvTerm.py @@ -8,7 +8,7 @@ from __future__ import absolute_import -class CVTerm(dict) : +class CVTerm(dict): """ Class representation of Controlled Vocabulary term inside Annotation. It will look similar to a dictionary, but will have restrictions on the @@ -37,8 +37,8 @@ def __init__(self, cvterm={}): else: dict.__setitem__(self, key, value) - def __getitem__(self,key): - return dict.__getitem__(self,key) + def __getitem__(self, key): + return dict.__getitem__(self, key) def __setitem__(self, key, value): """Make sure that key passed is of type string and value @@ -54,7 +54,7 @@ def __setitem__(self, key, value): raise TypeError("The value passed does not confirm to CVList type") def __delitem__(self, key): - dict.__delitem__(self,key) + dict.__delitem__(self, key) def __iter__(self): return dict.__iter__(self) @@ -63,8 +63,7 @@ def __len__(self): return dict.__len__(self) def __contains__(self, x): - return dict.__contains__(self,x) - + return dict.__contains__(self, x) class CVList(list): """ @@ -84,12 +83,13 @@ def __init__(self, cvlist=[]): if not isinstance(cvlist, list): raise TypeError("The resources passed must be inside a list") for item in cvlist: - if isinstance(item, self.ExternalResources): + if isinstance(item, CVTerm.ExternalResources): list.append(self, item) elif isinstance(item, dict): list.append(self, CVTerm.ExternalResources(item)) else: - raise TypeError("All items must confirm to ExternalResources structure") + raise TypeError("All items must confirm to " + "ExternalResources structure") def __len__(self): return list.__len__(self) @@ -109,7 +109,6 @@ def __setitem__(self, index, value): def __getitem__(self, index): return list.__getitem__(self, index) - class ExternalResources(dict): """ Class representation of a single set of resources and its nested @@ -127,10 +126,10 @@ class ExternalResources(dict): Allowed Keys ---------- - "resources" : string - for accessing the mapped resources - "nested_data" : string - for accessing the nested annotation data + "resources" : string + for accessing the mapped resources + "nested_data" : string + for accessing the nested annotation data """ @@ -142,8 +141,10 @@ def __init__(self, data={}): if not isinstance(data, dict): raise TypeError("The value passed must be of type dict.") for key, value in data.items(): - if key not in ANNOTATION_KEYS: - raise ValueError("Key '%s' is not allowed. Only allowed keys are 'resource', 'nested_data'." %key) + if key not in self.ANNOTATION_KEYS: + raise ValueError("Key '%s' is not allowed. Only " + "allowed keys are 'resource', " + "'nested_data'." % key) if key == 'resources': if not isinstance(value, list): raise TypeError("Resources must be put in a list") @@ -154,30 +155,34 @@ def __init__(self, data={}): elif isinstance(value, dict): dict.__setitem__(self, key, CVTerm(value)) else: - raise TypeError("The nested data structure does not have valid CVTerm format") + raise TypeError("The nested data structure does " + "not have valid CVTerm format") - def __getitem__(self,key): - if key not in ANNOTATION_KEYS: - raise ValueError("Key %s is not allowed. Allowed keys are 'resources', 'nested_data'." %key) - return dict.__getitem__(self,key) + def __getitem__(self, key): + if key not in self.ANNOTATION_KEYS: + raise ValueError("Key %s is not allowed. Only allowed keys are" + " 'resources', 'nested_data'." % key) + return dict.__getitem__(self, key) def __setitem__(self, key, value): """Restricting the keys and values that can be set. Only allowed keys are 'resources' and 'nested_data' """ - if key not in ANNOTATION_KEYS: - raise ValueError("Key %s is not allowed. Allowed keys are 'resources', 'nested_data'." %key) + if key not in self.ANNOTATION_KEYS: + raise ValueError("Key %s is not allowed. Only allowed " + "keys are 'resources', 'nested_data'." + % key) if key == 'resources': if not isinstance(value, list): raise TypeError("Resources must be put in a list") dict.__setitem__(self, key, value) elif key == 'nested_data': - if not isinstance(value,CVTerm): + if not isinstance(value, CVTerm): raise TypeError("The value passed must be of type CVTerm.") dict.__setitem__(self, key, value) def __delitem__(self, key): - dict.__delitem__(self,key) + dict.__delitem__(self, key) def __iter__(self): return dict.__iter__(self) @@ -186,4 +191,4 @@ def __len__(self): return dict.__len__(self) def __contains__(self, x): - return dict.__contains__(self,x) + return dict.__contains__(self, x) diff --git a/cobra/core/meta_data/history.py b/cobra/core/meta_data/history.py index 6cf0407c5..5a11f9275 100644 --- a/cobra/core/meta_data/history.py +++ b/cobra/core/meta_data/history.py @@ -4,9 +4,11 @@ import datetime + # The possible keys inside creator dict CREATOR_KEYS = ["first_name", "last_name", "email", "organization_name"] + def validateDate(date_text): """Validate if the date format is of type w3cdtf ISO 8601""" try: @@ -43,24 +45,29 @@ class History: """ - def __init__(self, creator={}, created=None, modified=[]): - self._creator = self.Creator(creator) + def __init__(self, creators=[], created=None, modified=[]): + if creators is None: + creators = [] + self._creators = self.ListOfCreators(creators) if isinstance(created, str): validateDate(created) self._created = created - elif created == None: + elif created is None: self._created = None else: - raise TypeError("Only None and string type possible for created date") + raise TypeError('Only None and string types are possible for ' + '"created" date attribute') + if modified is None: + modified = [] self._modified = self.ModifiedHistory(modified) @property - def creator(self): - return self._creator + def creators(self): + return self._creators - @creator.setter - def creator(self, creator_dict): - self._creator = self.Creator(creator_dict) + @creators.setter + def creators(self, creators_list): + self._creators = self.ListOfCreators(creators_list) @property def created(self): @@ -69,7 +76,7 @@ def created(self): @created.setter def created(self, value): if not isinstance(value, str): - raise TypeError("date passed must be a string") + raise TypeError("The date passed must be a string") else: validateDate(value) self._created = value @@ -82,6 +89,62 @@ def modified(self): def modified(self, value): self._modified = self.ModifiedHistory(value) + class ListOfCreators(list): + """A list extension to store each creator's info + + Parameters + ---------- + creators : list containing info about creators + """ + + def __init__(self, creators=[]): + if not isinstance(creators, list): + raise TypeError("The data passed for creators must be " + "inside a list") + else: + for item in creators: + if isinstance(item, History.Creator): + list.append(self, item) + elif isinstance(item, dict): + list.append(self, History.Creator(item)) + else: + raise TypeError("The data passed for creator " + "indexed %s has invalid format" + % creators.index(item, 0, + len(creators))) + + def __len__(self): + return list.__len__(self) + + def __delitem__(self, index): + list.__delitem__(self, index) + + def insert(self, index, value): + if isinstance(value, History.Creator): + list.insert(self, index, value) + elif isinstance(value, dict): + list.insert(self, index, History.Creator(value)) + else: + raise TypeError("The data passed has invalid format") + + def append(self, value): + if isinstance(value, History.Creator): + list.append(self, value) + elif isinstance(value, dict): + list.append(self, History.Creator(value)) + else: + raise TypeError("The data passed has invalid format") + + def __setitem__(self, index, value): + if isinstance(value, History.Creator): + list.__setitem__(self, index, value) + elif isinstance(value, dict): + list.__setitem__(self, index, History.Creator(value)) + else: + raise TypeError("The data passed has invalid format") + + def __getitem__(self, index): + return list.__getitem__(self, index) class Creator(dict): """A dictionary extension to store basic info of this component @@ -100,30 +163,36 @@ class Creator(dict): def __init__(self, creator_dict={}): if not isinstance(creator_dict, dict): - raise TypeError("The value passed must be of type dict.") + raise TypeError("The value passed for creator must " + "be of type dict.") for key in CREATOR_KEYS: if key not in creator_dict: dict.__setitem__(self, key, None) else: if not isinstance(creator_dict[key], str): - raise TypeError("All the values passed must be of type string.") + raise TypeError("All the values passed must " + "be of type string.") else: dict.__setitem__(self, key, creator_dict[key]) - def __getitem__(self,key): + def __getitem__(self, key): if key not in CREATOR_KEYS: - raise ValueError("Key %s is not allowed. Allowed keys are 'first_name', 'last_name', 'email', 'organization_name'." %key) - return dict.__getitem__(self,key) + raise ValueError("Key %s is not allowed. only allowed " + "keys are 'first_name', 'last_name', " + "'email', 'organization_name'." % key) + return dict.__getitem__(self, key) def __setitem__(self, key, value): if key not in CREATOR_KEYS: - raise ValueError("Key %s is not allowed. Allowed keys are 'first_name', 'last_name', 'email', 'organization_name'." %key) + raise ValueError("Key %s is not allowed. Only allowed " + "keys are 'first_name', 'last_name', " + "'email', 'organization_name'." % key) if not isinstance(value, str): raise TypeError("Value passed must be of type string.") - dict.__setitem__(self,key,value) + dict.__setitem__(self, key, value) def __delitem__(self, key): - dict.__delitem__(self,key) + dict.__delitem__(self, key) def __iter__(self): return dict.__iter__(self) @@ -132,8 +201,7 @@ def __len__(self): return dict.__len__(self) def __contains__(self, x): - return dict.__contains__(self,x) - + return dict.__contains__(self, x) class ModifiedHistory(list): """A list extension to store modification dates. Only Restricted @@ -144,7 +212,7 @@ class ModifiedHistory(list): modifiedList : list containing modification dates in W3CDTF ISO 8601 format """ - + def __init__(self, modifiedList=[]): if not isinstance(modifiedList, list): raise TypeError("The dates passed must be inside a list") @@ -158,19 +226,19 @@ def __len__(self): return list.__len__(self) def __delitem__(self, index): - list.__delitem__(self,index) + list.__delitem__(self, index) def insert(self, index, value): validateDate(value) - list.insert(self,index, value) + list.insert(self, index, value) def append(self, value): validateDate(value) - list.append(self,value) + list.append(self, value) def __setitem__(self, index, value): validateDate(value) - list.__setitem__(self,index, value) + list.__setitem__(self, index, value) def __getitem__(self, index): - return list.__getitem__(self,index) + return list.__getitem__(self, index) diff --git a/cobra/core/meta_data/keyValuePair.py b/cobra/core/meta_data/keyValuePair.py index 2946597cc..0930e4b1f 100644 --- a/cobra/core/meta_data/keyValuePair.py +++ b/cobra/core/meta_data/keyValuePair.py @@ -5,91 +5,128 @@ from cobra.core.object import Object -class KeyValuePair(Object): - """ - Class representation of key-value pairs supported in fba-v3 +class ListOfKeyValue(list): + """A list extension to store key-value pairs Parameters ---------- - data : dict - A dictionary containong data about key-value pairs - { - "id" : "abc", - "name" : "abc", - "key" : "abc", - "value" : "abc", - "uri" : "abc" - } - - Attributes - ---------- - id : string - The identifier to associate with this key-value pair - name : string - A human readable name for this key-value pair - key : string - The key by which we can refer to the value. Must be - unique in a given list of key-value pair - value : string - The value corresponding to that key - uri : string - The uri identifies a resource that defines the associated - key component - + creators : list key-value pair data """ - def __init__(self, data={}): - if "id" in data: - id = data["id"] + def __init__(self, keyvaluelist=[]): + if not isinstance(keyvaluelist, list): + raise TypeError("The data passed for ListOfKeyValue " + "must be inside a list") else: - id = None - if "name" in data: - name = data["name"] - else: - name = None - Object.__init__(self, id, name) - if "key" in data: - self._key = data["key"] + for item in keyvaluelist: + if isinstance(item, self.KeyValuePair): + list.append(self, item) + elif isinstance(item, dict): + list.append(self, self.KeyValuePair(item)) + else: + raise TypeError("The data passed for KeyValuepair " + "indexed %s has invalid format" + % keyvaluelist.index(item, 0, + len(keyvaluelist))) + + def __len__(self): + return list.__len__(self) + + def __delitem__(self, index): + list.__delitem__(self, index) + + def insert(self, index, value): + if isinstance(value, self.KeyValuePair): + list.insert(self, index, value) + elif isinstance(value, dict): + list.insert(self, index, self.KeyValuePair(value)) else: - self._key = None - if "value" in data: - self._value = data["value"] + raise TypeError("The data passed for KeyValuePair " + "has invalid format") + + def append(self, value): + if isinstance(value, self.KeyValuePair): + list.append(self, value) + elif isinstance(value, dict): + list.append(self, self.KeyValuePair(value)) else: - self._value = None - if "uri" in data: - self._uri = data["uri"] + raise TypeError("The data passed for KeyValuePair " + "has invalid format") + + def __setitem__(self, index, value): + if isinstance(value, self.KeyValuePair): + list.__setitem__(self, index, value) + elif isinstance(value, dict): + list.__setitem__(self, index, self.KeyValuePair(value)) else: - self._uri = None + raise TypeError("The data passed for KeyValuePair " + "has invalid format") - @property - def key(self): - return getattr(self, "_key", None) + def __getitem__(self, index): + return list.__getitem__(self, index) - @key.setter - def key(self, inKey): - if not isinstance(inKey, str): - raise TypeError("the key must be of type string") - else: - self._key = inKey + class KeyValuePair(dict): + """ + Class representation of key-value pairs supported in fba-v3 - @property - def value(self): - return getattr(self, "_key", None) + Parameters + ---------- + data : dict + A dictionary containing data about key-value pairs + { + "id" : "abc", + "name" : "abc", + "key" : "abc", + "value" : "abc", + "uri" : "abc" + } - @value.setter - def value(self, inValue): - if not isinstance(inValue, str): - raise TypeError("the value must be of type string") - else: - self._value = inValue + """ - @property - def uri(self): - return getattr(self, "_uri", None) + VALID_KEYS = ["id", "name", "key", "value", "uri"] - @uri.setter - def uri(self, inUri): - if not isinstance(inUri, str): - raise TypeError("the uri must be of type string") - else: - self._uri = inUri + def __init__(self, data={}): + for key, value in data.items(): + if key not in self.VALID_KEYS: + raise ValueError("'%s' is not allowed. Only possible " + "keys are : 'id', 'name', 'key', " + "'value', 'uri'" % key) + if not isinstance(key, str): + raise TypeError("All keys must be of type string") + if not isinstance(value, str): + raise TypeError("All values must be of type string") + dict.__setitem__(self, key, value) + for key in self.VALID_KEYS: + if key not in data: + dict.__setitem__(self, key, None) + + def __getitem__(self, key): + if key not in self.VALID_KEYS: + raise ValueError("Key %s is not allowed. Only allowed " + "keys are : 'id', 'name', 'key'," + " 'value', 'uri'" % key) + return dict.__getitem__(self, key) + + def __setitem__(self, key, value): + """Restricting the keys and values that can be set. + Only allowed keys are : 'id', 'name', 'key', 'value', 'uri'' + """ + if key not in self.VALID_KEYS: + raise ValueError("Key %s is not allowed. Only allowed" + " keys are : 'id', 'name', 'key'," + " 'value', 'uri'" % key) + if not isinstance(value, str): + raise TypeError("The value must be of type string") + dict.__setitem__(self, key, value) + + def __delitem__(self, key): + dict.__delitem__(self, key) + + def __iter__(self): + return dict.__iter__(self) + + def __len__(self): + return dict.__len__(self) + + def __contains__(self, x): + return dict.__contains__(self, x) diff --git a/cobra/core/meta_data/metaData.py b/cobra/core/meta_data/metaData.py index 498b3c873..8c84610be 100644 --- a/cobra/core/meta_data/metaData.py +++ b/cobra/core/meta_data/metaData.py @@ -4,7 +4,7 @@ from cobra.core.meta_data.cvTerm import CVTerm from cobra.core.meta_data.history import History -from cobra.core.meta_data.keyValuePair import KeyValuePair +from cobra.core.meta_data.keyValuePair import ListOfKeyValue class MetaData: @@ -27,41 +27,40 @@ class MetaData: def __init__(self, cvterm=None, history=None, listofKeyValue=None): # setting the cvterm - if isinstance(cvterm, CVTerm): + if cvterm is None: + self._cvTerms = CVTerm() + elif isinstance(cvterm, CVTerm): self._cvTerms = cvterm elif isinstance(cvterm, dict): self._cvTerms = CVTerm(cvterm) else: - self._cvTerms = CVTerm() + raise TypeError("Invalid format passed for cvterm") # setting the history of the component - if isinstance(history, History): + if history is None: + self._history = History() + elif isinstance(history, History): self._history = history elif isinstance(history, dict): if "creator" not in history: - history["creator"] = {} + history["creator"] = [] if "created" not in history: history["created"] = None if "modified" not in history: history["modified"] = [] - self._history = History(history["creator"], history["created"], history["modified"]) + self._history = History(history["creator"], + history["created"], history["modified"]) else: - self._history = History() + raise TypeError("Invalid format passed for history") # setting the list of key-value pair if listofKeyValue is not None: - if isinstance(listofKeyValue, list): - keyValue = [] - for item in listofKeyValue: - if isinstance(item, dict): - keyValue.append(KeyValuePair(item)) - if isinstance(item, KeyValuePair): - keyValue.append(item) - else: - raise TypeError("Each entry of key-value pair must be a dict or KeyValuePair object") - self.listofKeyValue = keyValue + if isinstance(listofKeyValue, ListOfKeyValue): + self._listofKeyValue = listofKeyValue + elif isinstance(listofKeyValue, list): + self._listofKeyValue = ListOfKeyValue(listofKeyValue) else: raise TypeError("Key value pairs must be passed in a list") else: - self.listofKeyValue = [] + self._listofKeyValue = ListOfKeyValue() @property def cvTerms(self): @@ -73,10 +72,10 @@ def cvTerms(self, value): pass elif isinstance(value, CVTerm): self._cvTerms = value - elif isinstance(cvterm, dict): + elif isinstance(value, dict): self._cvTerms = CVTerm(cvterm) else: - raise TypeError("This passed format for cvterm is not acceptable") + raise TypeError("This passed format for cvterm is invalid") @property def history(self): @@ -88,13 +87,30 @@ def history(self, value): pass elif isinstance(value, History): self._history = value - elif isinstance(history, dict): + elif isinstance(value, dict): if "creator" not in history: - history["creator"] = {} + history["creator"] = [] if "created" not in history: history["created"] = None if "modified" not in history: history["modified"] = [] - self._history = History(value["creator"], value["created"], value["modified"]) + self._history = History(value["creator"], + value["created"], value["modified"]) + else: + raise TypeError("This passed format for history is invalid") + + @property + def listofKeyValue(self): + return getattr(self, "_listofKeyValue", []) + + @listofKeyValue.setter + def listofKeyValue(self, value): + if value == self._listofKeyValue: + pass + elif isinstance(value, ListOfKeyValue): + self._listofKeyValue = value + elif isinstance(value, list): + self._listofKeyValue = ListOfKeyValue(value) else: - raise TypeError("This passed format for history is not acceptable") + raise TypeError("This passed format for listofKeyValue is " + "invalid") From 4ea5b3ee9ed05913ff2116a2d1e8dec951667d96 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 11 Jun 2020 13:08:22 +0530 Subject: [PATCH 05/76] modified classes to look exactly like dictionaries and lists --- cobra/core/meta_data/cvTerm.py | 8 +- cobra/core/meta_data/history.py | 86 +++++++++++------- cobra/core/meta_data/keyValuePair.py | 2 - cobra/core/meta_data/metaData.py | 128 ++++++++++++++------------- cobra/core/object.py | 15 +--- 5 files changed, 131 insertions(+), 108 deletions(-) diff --git a/cobra/core/meta_data/cvTerm.py b/cobra/core/meta_data/cvTerm.py index 2a1a36c41..3b9ceb6de 100644 --- a/cobra/core/meta_data/cvTerm.py +++ b/cobra/core/meta_data/cvTerm.py @@ -177,8 +177,12 @@ def __setitem__(self, key, value): raise TypeError("Resources must be put in a list") dict.__setitem__(self, key, value) elif key == 'nested_data': - if not isinstance(value, CVTerm): - raise TypeError("The value passed must be of type CVTerm.") + if isinstance(value, CVTerm): + dict.__setitem__(self, key, value) + elif isinstance(value, dict): + dict.__setitem__(self, key, CVTerm(value)) + else: + raise TypeError("The value passed has invalid format.") dict.__setitem__(self, key, value) def __delitem__(self, key): diff --git a/cobra/core/meta_data/history.py b/cobra/core/meta_data/history.py index 5a11f9275..c8505e1d0 100644 --- a/cobra/core/meta_data/history.py +++ b/cobra/core/meta_data/history.py @@ -18,10 +18,11 @@ def validateDate(date_text): return True -class History: +class History(dict): """ Class representation of history of a given component i.e. creator, - created date and modification dates + created date and modification dates. It is basically an extended + dictionary with some restrictions Parameters ---------- @@ -33,7 +34,7 @@ class History: modified : list A list of dates about the component modification - Attributes + Allowed Keys ---------- creator : dict A dictionary containong details of creator's name, email and @@ -45,49 +46,72 @@ class History: """ + VALID_KEYS = ["creators", "created", "modified"] + def __init__(self, creators=[], created=None, modified=[]): if creators is None: creators = [] - self._creators = self.ListOfCreators(creators) + dict.__setitem__(self, "creators", self.ListOfCreators(creators)) if isinstance(created, str): validateDate(created) - self._created = created + dict.__setitem__(self, "created", created) elif created is None: - self._created = None + dict.__setitem__(self, "created", None) else: raise TypeError('Only None and string types are possible for ' '"created" date attribute') if modified is None: modified = [] - self._modified = self.ModifiedHistory(modified) - - @property - def creators(self): - return self._creators - - @creators.setter - def creators(self, creators_list): - self._creators = self.ListOfCreators(creators_list) + dict.__setitem__(self, "modified", self.ModifiedHistory(modified)) + + def __getitem__(self, key): + if key not in self.VALID_KEYS: + raise ValueError("Key %s is not allowed. Only allowed " + "keys are : 'creators', 'created', 'modified'" + % key) + return dict.__getitem__(self, key) + + def __setitem__(self, key, value): + """Restricting the keys and values that can be set. + Only allowed keys are : 'id', 'name', 'key', 'value', 'uri'' + """ + if key not in self.VALID_KEYS: + raise ValueError("Key %s is not allowed. Only allowed" + " keys are : 'id', 'name', 'key'," + " 'value', 'uri'" % key) + if key == "creators": + if isinstance(value, self.ListOfCreators): + dict.__setitem__(self, key, value) + elif isinstance(value, list): + dict.__setitem__(self, key, self.ListOfCreators(value)) + else: + raise TypeError("The passed format for creators is invalid") + elif key == "created": + if not isinstance(value, str): + raise TypeError("The date passed must be a string") + else: + validateDate(value) + dict.__setitem__(self, key, value) + elif key == "modified": + if isinstance(value, self.ModifiedHistory): + dict.__setitem__(self, key, value) + elif isinstance(value, list): + dict.__setitem__(self, key, self.ModifiedHistory(value)) + else: + raise TypeError("The passed format for modification" + " history is invalid") - @property - def created(self): - return self._created + def __delitem__(self, key): + dict.__delitem__(self, key) - @created.setter - def created(self, value): - if not isinstance(value, str): - raise TypeError("The date passed must be a string") - else: - validateDate(value) - self._created = value + def __iter__(self): + return dict.__iter__(self) - @property - def modified(self): - return self._modified + def __len__(self): + return dict.__len__(self) - @modified.setter - def modified(self, value): - self._modified = self.ModifiedHistory(value) + def __contains__(self, x): + return dict.__contains__(self, x) class ListOfCreators(list): """A list extension to store each creator's info diff --git a/cobra/core/meta_data/keyValuePair.py b/cobra/core/meta_data/keyValuePair.py index 0930e4b1f..a54765d60 100644 --- a/cobra/core/meta_data/keyValuePair.py +++ b/cobra/core/meta_data/keyValuePair.py @@ -2,8 +2,6 @@ from __future__ import absolute_import -from cobra.core.object import Object - class ListOfKeyValue(list): """A list extension to store key-value pairs diff --git a/cobra/core/meta_data/metaData.py b/cobra/core/meta_data/metaData.py index 8c84610be..c1d64fbdd 100644 --- a/cobra/core/meta_data/metaData.py +++ b/cobra/core/meta_data/metaData.py @@ -7,7 +7,7 @@ from cobra.core.meta_data.keyValuePair import ListOfKeyValue -class MetaData: +class MetaData(dict): """Class representation of the meta-data of the component. It is a combination of three classes i.e CVTerm, History and KeyValuePair class. @@ -25,92 +25,100 @@ class MetaData: """ + VALID_KEYS = ["sbo", "cvTerms", "history", "listofKeyValue"] + def __init__(self, cvterm=None, history=None, listofKeyValue=None): # setting the cvterm if cvterm is None: - self._cvTerms = CVTerm() + dict.__setitem__(self, "cvTerms", CVTerm()) elif isinstance(cvterm, CVTerm): - self._cvTerms = cvterm + dict.__setitem__(self, "cvTerms", cvterm) elif isinstance(cvterm, dict): - self._cvTerms = CVTerm(cvterm) + dict.__setitem__(self, "cvTerms", CVTerm(cvterm)) else: raise TypeError("Invalid format passed for cvterm") # setting the history of the component if history is None: - self._history = History() + dict.__setitem__(self, "history", History()) elif isinstance(history, History): - self._history = history + dict.__setitem__(self, "history", history) elif isinstance(history, dict): - if "creator" not in history: - history["creator"] = [] + if "creators" not in history: + history["creators"] = [] if "created" not in history: history["created"] = None if "modified" not in history: history["modified"] = [] - self._history = History(history["creator"], - history["created"], history["modified"]) + dict.__setitem__(self, "history", History(history["creators"], + history["created"], + history["modified"])) else: raise TypeError("Invalid format passed for history") # setting the list of key-value pair if listofKeyValue is not None: if isinstance(listofKeyValue, ListOfKeyValue): - self._listofKeyValue = listofKeyValue + dict.__setitem__(self, "listofKeyValue", listofKeyValue) elif isinstance(listofKeyValue, list): - self._listofKeyValue = ListOfKeyValue(listofKeyValue) + dict.__setitem__(self, "listofKeyValue", + ListOfKeyValue(listofKeyValue)) else: raise TypeError("Key value pairs must be passed in a list") else: - self._listofKeyValue = ListOfKeyValue() + dict.__setitem__(self, "listofKeyValue", ListOfKeyValue()) - @property - def cvTerms(self): - return getattr(self, "_cvTerms", None) + def __getitem__(self, key): + if key not in self.VALID_KEYS: + raise ValueError("Key %s is not allowed. Only allowed " + "keys are : 'sbo', 'cvTerms', 'history', " + "'listofKeyValue'" % key) + return dict.__getitem__(self, key) - @cvTerms.setter - def cvTerms(self, value): - if value == self._cvTerms: - pass - elif isinstance(value, CVTerm): - self._cvTerms = value - elif isinstance(value, dict): - self._cvTerms = CVTerm(cvterm) - else: - raise TypeError("This passed format for cvterm is invalid") + def __setitem__(self, key, value): + """Restricting the keys and values that can be set. + Only allowed keys are : 'sbo', 'cvTerms', 'history', + 'listofKeyValue' + """ + if key not in self.VALID_KEYS: + raise ValueError("Key %s is not allowed. Only allowed " + "keys are : 'sbo', 'cvTerms', 'history', " + "'listofKeyValue'" % key) + if key == "cvTerms": + if isinstance(value, CVTerm): + dict.__setitem__(self, "cvTerms", value) + elif isinstance(value, dict): + dict.__setitem__(self, "cvTerms", CVTerm(value)) + else: + raise TypeError("This passed format for cvterm is invalid") + elif key == "history": + if isinstance(history, History): + dict.__setitem__(self, "history", history) + elif isinstance(history, dict): + if "creators" not in history: + history["creators"] = [] + if "created" not in history: + history["created"] = None + if "modified" not in history: + history["modified"] = [] + dict.__setitem__(self, "history", History(history["creators"], + history["created"], + history["modified"])) + elif key == "listofKeyValue": + if isinstance(listofKeyValue, ListOfKeyValue): + dict.__setitem__(self, "listofKeyValue", listofKeyValue) + elif isinstance(listofKeyValue, list): + dict.__setitem__(self, "listofKeyValue", + ListOfKeyValue(listofKeyValue)) + else: + raise TypeError("Key value pairs must be passed in a list") - @property - def history(self): - return getattr(self, "_history", None) + def __delitem__(self, key): + dict.__delitem__(self, key) - @history.setter - def history(self, value): - if value == self._history: - pass - elif isinstance(value, History): - self._history = value - elif isinstance(value, dict): - if "creator" not in history: - history["creator"] = [] - if "created" not in history: - history["created"] = None - if "modified" not in history: - history["modified"] = [] - self._history = History(value["creator"], - value["created"], value["modified"]) - else: - raise TypeError("This passed format for history is invalid") + def __iter__(self): + return dict.__iter__(self) - @property - def listofKeyValue(self): - return getattr(self, "_listofKeyValue", []) + def __len__(self): + return dict.__len__(self) - @listofKeyValue.setter - def listofKeyValue(self, value): - if value == self._listofKeyValue: - pass - elif isinstance(value, ListOfKeyValue): - self._listofKeyValue = value - elif isinstance(value, list): - self._listofKeyValue = ListOfKeyValue(value) - else: - raise TypeError("This passed format for listofKeyValue is " - "invalid") + def __contains__(self, x): + return dict.__contains__(self, x) diff --git a/cobra/core/object.py b/cobra/core/object.py index c96906ed2..dc3007016 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -3,7 +3,7 @@ from __future__ import absolute_import from six import string_types - +from cobra.core.meta_data import MetaData class Object(object): """Defines common behavior of object in cobra.core""" @@ -20,7 +20,7 @@ def __init__(self, id=None, name=""): self.name = name self.notes = {} - self._annotation = {} + self.annotation = MetaData() @property def id(self): @@ -40,17 +40,6 @@ def id(self, value): def _set_id_with_model(self, value): self._id = value - @property - def annotation(self): - return self._annotation - - @annotation.setter - def annotation(self, annotation): - if not isinstance(annotation, dict): - raise TypeError("Annotation must be a dict") - else: - self._annotation = annotation - def __getstate__(self): """To prevent excessive replication during deepcopy.""" state = self.__dict__.copy() From 7795ea6dbfd3be0089b4ef79e8b677cb431186b2 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 11 Jun 2020 13:15:38 +0530 Subject: [PATCH 06/76] modified imports and incorporated SBO term in metadata --- cobra/core/__init__.py | 6 +++--- cobra/core/meta_data/metaData.py | 2 ++ cobra/core/object.py | 2 ++ 3 files changed, 7 insertions(+), 3 deletions(-) diff --git a/cobra/core/__init__.py b/cobra/core/__init__.py index a52915fbb..f3cfc8d5e 100644 --- a/cobra/core/__init__.py +++ b/cobra/core/__init__.py @@ -5,12 +5,12 @@ from cobra.core.configuration import Configuration from cobra.core.dictlist import DictList from cobra.core.gene import Gene +from cobra.core.group import Group +from cobra.core.meta_data import * from cobra.core.metabolite import Metabolite from cobra.core.model import Model from cobra.core.object import Object from cobra.core.reaction import Reaction -from cobra.core.group import Group -from cobra.core.solution import Solution, LegacySolution, get_solution +from cobra.core.solution import LegacySolution, Solution, get_solution from cobra.core.species import Species from cobra.core.summary import MetaboliteSummary, ReactionSummary, Summary -from cobra.core.meta_data import * diff --git a/cobra/core/meta_data/metaData.py b/cobra/core/meta_data/metaData.py index c1d64fbdd..7c36eedfc 100644 --- a/cobra/core/meta_data/metaData.py +++ b/cobra/core/meta_data/metaData.py @@ -110,6 +110,8 @@ def __setitem__(self, key, value): ListOfKeyValue(listofKeyValue)) else: raise TypeError("Key value pairs must be passed in a list") + elif key == "sbo": + dict.__setitem__(self, "sbo", value) def __delitem__(self, key): dict.__delitem__(self, key) diff --git a/cobra/core/object.py b/cobra/core/object.py index dc3007016..731d2db94 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -3,8 +3,10 @@ from __future__ import absolute_import from six import string_types + from cobra.core.meta_data import MetaData + class Object(object): """Defines common behavior of object in cobra.core""" From 02345bb487938c228096cfee791c02a289de9d30 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Sat, 13 Jun 2020 09:51:13 +0530 Subject: [PATCH 07/76] made the classed to inherit from MutableSequence and MutableMapping --- cobra/core/__init__.py | 2 +- cobra/core/meta_data/__init__.py | 8 - cobra/core/metadata/__init__.py | 8 + .../cvTerm.py => metadata/cvterm.py} | 142 ++++++++++++------ cobra/core/{meta_data => metadata}/history.py | 133 +++++++++------- .../keyvaluepair.py} | 65 +++++--- .../metaData.py => metadata/metadata.py} | 68 +++++---- cobra/core/object.py | 2 +- 8 files changed, 263 insertions(+), 165 deletions(-) delete mode 100644 cobra/core/meta_data/__init__.py create mode 100644 cobra/core/metadata/__init__.py rename cobra/core/{meta_data/cvTerm.py => metadata/cvterm.py} (54%) rename cobra/core/{meta_data => metadata}/history.py (70%) rename cobra/core/{meta_data/keyValuePair.py => metadata/keyvaluepair.py} (71%) rename cobra/core/{meta_data/metaData.py => metadata/metadata.py} (64%) diff --git a/cobra/core/__init__.py b/cobra/core/__init__.py index f3cfc8d5e..58a5ee3f9 100644 --- a/cobra/core/__init__.py +++ b/cobra/core/__init__.py @@ -6,7 +6,7 @@ from cobra.core.dictlist import DictList from cobra.core.gene import Gene from cobra.core.group import Group -from cobra.core.meta_data import * +from cobra.core.metadata import * from cobra.core.metabolite import Metabolite from cobra.core.model import Model from cobra.core.object import Object diff --git a/cobra/core/meta_data/__init__.py b/cobra/core/meta_data/__init__.py deleted file mode 100644 index 173d65d52..000000000 --- a/cobra/core/meta_data/__init__.py +++ /dev/null @@ -1,8 +0,0 @@ - - -from __future__ import absolute_import - -from cobra.core.meta_data.metaData import MetaData -from cobra.core.meta_data.cvTerm import CVTerm -from cobra.core.meta_data.history import History -from cobra.core.meta_data.keyValuePair import ListOfKeyValue diff --git a/cobra/core/metadata/__init__.py b/cobra/core/metadata/__init__.py new file mode 100644 index 000000000..f464dddd9 --- /dev/null +++ b/cobra/core/metadata/__init__.py @@ -0,0 +1,8 @@ + + +from __future__ import absolute_import + +from cobra.core.metadata.cvterm import CVTerm +from cobra.core.metadata.history import History +from cobra.core.metadata.keyvaluepair import ListOfKeyValue +from cobra.core.metadata.metadata import MetaData diff --git a/cobra/core/meta_data/cvTerm.py b/cobra/core/metadata/cvterm.py similarity index 54% rename from cobra/core/meta_data/cvTerm.py rename to cobra/core/metadata/cvterm.py index 3b9ceb6de..05c0dd797 100644 --- a/cobra/core/meta_data/cvTerm.py +++ b/cobra/core/metadata/cvterm.py @@ -7,8 +7,10 @@ from __future__ import absolute_import +from collections.abc import MutableMapping, MutableSequence -class CVTerm(dict): + +class CVTerm(MutableMapping): """ Class representation of Controlled Vocabulary term inside Annotation. It will look similar to a dictionary, but will have restrictions on the @@ -17,7 +19,8 @@ class CVTerm(dict): Parameters ---------- cvterm : dict - A dictionary that maps the provider to its corresponding CVList + A dictionary type structure that maps the provider to its + corresponding CVList Attributes ---------- @@ -25,7 +28,10 @@ class CVTerm(dict): """ - def __init__(self, cvterm={}): + def __init__(self, cvterm=None): + if cvterm is None: + cvterm = {} + self._mapping = dict() if not isinstance(cvterm, dict): raise TypeError("The annotation data must be in a dict form") else: @@ -33,12 +39,15 @@ def __init__(self, cvterm={}): if not isinstance(key, str): raise TypeError("the provider must be of type string") if isinstance(value, list): - dict.__setitem__(self, key, self.CVList(value)) + self._mapping[key] = self.CVList(value) + elif isinstance(value, self.CVList): + self._mapping[key] = value else: - dict.__setitem__(self, key, value) + raise TypeError("the value passed for key '%s' " + "has invalid format" % key) def __getitem__(self, key): - return dict.__getitem__(self, key) + return self._mapping[key] def __setitem__(self, key, value): """Make sure that key passed is of type string and value @@ -47,25 +56,28 @@ def __setitem__(self, key, value): if not isinstance(key, str): raise TypeError("The key passed must be a string") if isinstance(value, list): - dict.__setitem__(self, key, self.CVList(value)) + self._mapping[key] = self.CVList(value) elif isinstance(value, self.CVList): - dict.__setitem__(self, key, value) + self._mapping[key] = key, value else: raise TypeError("The value passed does not confirm to CVList type") def __delitem__(self, key): - dict.__delitem__(self, key) + del self._mapping[key] def __iter__(self): - return dict.__iter__(self) + return iter(self._mapping) def __len__(self): - return dict.__len__(self) + return len(self._mapping) + + def __str__(self): + return str(self._mapping) - def __contains__(self, x): - return dict.__contains__(self, x) + def __repr__(self): + return '{}'.format(self._mapping) - class CVList(list): + class CVList(MutableSequence): """ Class representation of all sets of resources and their nested annotation corresponding to a given qualifier. It have similar @@ -79,37 +91,52 @@ class CVList(list): """ - def __init__(self, cvlist=[]): + def __init__(self, cvlist=None): + if cvlist is None: + cvlist = [] + self._sequence = list() if not isinstance(cvlist, list): raise TypeError("The resources passed must be inside a list") for item in cvlist: if isinstance(item, CVTerm.ExternalResources): - list.append(self, item) + self._sequence.append(item) elif isinstance(item, dict): - list.append(self, CVTerm.ExternalResources(item)) + self._sequence.append(CVTerm.ExternalResources(item)) else: raise TypeError("All items must confirm to " "ExternalResources structure") def __len__(self): - return list.__len__(self) + return len(self._sequence) def __delitem__(self, index): - list.__delitem__(self, index) + del self._sequence[index] def insert(self, index, value): - list.insert(self, index, CVTerm.ExternalResources(value)) + self._sequence.insert(index, CVTerm.ExternalResources(value)) def append(self, value): - list.append(self, CVTerm.ExternalResources(value)) + if isinstance(value, CVTerm.ExternalResources): + self._sequence.append(value) + elif isinstance(value, dict): + self._sequence.append(CVTerm.ExternalResources(value)) + else: + raise TypeError("The passed format for setting external" + " resources is invalid.") def __setitem__(self, index, value): - list.__setitem__(self, index, CVTerm.ExternalResources(value)) + self._sequence[index] = CVTerm.ExternalResources(value) def __getitem__(self, index): - return list.__getitem__(self, index) + return self._sequence[index] + + def __str__(self): + return str(self._sequence) + + def __repr__(self): + return '{}'.format(self._sequence) - class ExternalResources(dict): + class ExternalResources(MutableMapping): """ Class representation of a single set of resources and its nested annotation. Its a special type of dict with restricted keys and @@ -133,36 +160,47 @@ class ExternalResources(dict): """ - ANNOTATION_KEYS = ['resources', 'nested_data'] + ANNOTATION_KEYS = ['resources', 'nested_data', 'qualifier_type'] + QUALIFIER_RELATION = ['MODEL', 'BIOLOGICAL', 'UNKNOWN'] - def __init__(self, data={}): - self._resources = [] - self._nested_data = None + def __init__(self, data=None): + if data is None: + data = {} + self._mapping = dict() if not isinstance(data, dict): raise TypeError("The value passed must be of type dict.") for key, value in data.items(): if key not in self.ANNOTATION_KEYS: raise ValueError("Key '%s' is not allowed. Only " - "allowed keys are 'resource', " + "allowed keys are 'resources', " "'nested_data'." % key) if key == 'resources': if not isinstance(value, list): raise TypeError("Resources must be put in a list") - dict.__setitem__(self, key, value) - if key == 'nested_data': + self._mapping[key] = value + elif key == 'nested_data': if isinstance(value, CVTerm): - dict.__setitem__(self, key, value) + self._mapping[key] = value elif isinstance(value, dict): - dict.__setitem__(self, key, CVTerm(value)) + self._mapping[key] = CVTerm(value) else: raise TypeError("The nested data structure does " "not have valid CVTerm format") + elif key == "qualifier_type": + if not isinstance(value, int): + raise TypeError("The value passed for qualifier type " + "must be an integer") + if value == 0 or value == 1: + self._mapping[key] = self.QUALIFIER_RELATION[value] + else: + self._mapping[key] = self.QUALIFIER_RELATION[2] def __getitem__(self, key): if key not in self.ANNOTATION_KEYS: - raise ValueError("Key %s is not allowed. Only allowed keys are" - " 'resources', 'nested_data'." % key) - return dict.__getitem__(self, key) + raise ValueError("Key %s is not allowed. Only allowed " + "keys are : 'qualifier_type', 'resources', " + "'nested_data'" % key) + return self._mapping[key] def __setitem__(self, key, value): """Restricting the keys and values that can be set. @@ -170,29 +208,39 @@ def __setitem__(self, key, value): """ if key not in self.ANNOTATION_KEYS: raise ValueError("Key %s is not allowed. Only allowed " - "keys are 'resources', 'nested_data'." - % key) + "keys are : 'qualifier_type', 'resources', " + "'nested_data'" % key) if key == 'resources': if not isinstance(value, list): raise TypeError("Resources must be put in a list") - dict.__setitem__(self, key, value) + self._mapping[key] = value elif key == 'nested_data': if isinstance(value, CVTerm): - dict.__setitem__(self, key, value) + self._mapping[key] = value elif isinstance(value, dict): - dict.__setitem__(self, key, CVTerm(value)) + self._mapping[key] = CVTerm(value) else: raise TypeError("The value passed has invalid format.") - dict.__setitem__(self, key, value) + elif key == "qualifier_type": + if not isinstance(value, int): + raise TypeError("The value passed for qualifier type " + "must be an integer") + if value == 0 or value == 1: + self._mapping[key] = self.QUALIFIER_RELATION[value] + else: + self._mapping[key] = self.QUALIFIER_RELATION[2] def __delitem__(self, key): - dict.__delitem__(self, key) + del self._mapping[key] def __iter__(self): - return dict.__iter__(self) + return iter(self._mapping) def __len__(self): - return dict.__len__(self) + return len(self._mapping) + + def __str__(self): + return str(self._mapping) - def __contains__(self, x): - return dict.__contains__(self, x) + def __repr__(self): + return '{}'.format(self._mapping) diff --git a/cobra/core/meta_data/history.py b/cobra/core/metadata/history.py similarity index 70% rename from cobra/core/meta_data/history.py rename to cobra/core/metadata/history.py index c8505e1d0..032ae0249 100644 --- a/cobra/core/meta_data/history.py +++ b/cobra/core/metadata/history.py @@ -3,6 +3,7 @@ from __future__ import absolute_import import datetime +from collections.abc import MutableMapping, MutableSequence # The possible keys inside creator dict @@ -18,7 +19,7 @@ def validateDate(date_text): return True -class History(dict): +class History(MutableMapping): """ Class representation of history of a given component i.e. creator, created date and modification dates. It is basically an extended @@ -48,28 +49,29 @@ class History(dict): VALID_KEYS = ["creators", "created", "modified"] - def __init__(self, creators=[], created=None, modified=[]): + def __init__(self, creators=None, created=None, modified=None): if creators is None: creators = [] - dict.__setitem__(self, "creators", self.ListOfCreators(creators)) + if modified is None: + modified = [] + self._mapping = dict() + self._mapping["creators"] = self.ListOfCreators(creators) if isinstance(created, str): validateDate(created) - dict.__setitem__(self, "created", created) + self._mapping["created"] = created elif created is None: - dict.__setitem__(self, "created", None) + self._mapping["created"] = None else: raise TypeError('Only None and string types are possible for ' '"created" date attribute') - if modified is None: - modified = [] - dict.__setitem__(self, "modified", self.ModifiedHistory(modified)) + self._mapping["modified"] = self.ModifiedHistory(modified) def __getitem__(self, key): if key not in self.VALID_KEYS: raise ValueError("Key %s is not allowed. Only allowed " "keys are : 'creators', 'created', 'modified'" % key) - return dict.__getitem__(self, key) + return self._mapping[key] def __setitem__(self, key, value): """Restricting the keys and values that can be set. @@ -81,9 +83,9 @@ def __setitem__(self, key, value): " 'value', 'uri'" % key) if key == "creators": if isinstance(value, self.ListOfCreators): - dict.__setitem__(self, key, value) + self._mapping[key] = value elif isinstance(value, list): - dict.__setitem__(self, key, self.ListOfCreators(value)) + self._mapping[key] = self.ListOfCreators(value) else: raise TypeError("The passed format for creators is invalid") elif key == "created": @@ -91,29 +93,32 @@ def __setitem__(self, key, value): raise TypeError("The date passed must be a string") else: validateDate(value) - dict.__setitem__(self, key, value) + self._mapping[key] = value elif key == "modified": if isinstance(value, self.ModifiedHistory): - dict.__setitem__(self, key, value) + self._mapping[key] = value elif isinstance(value, list): - dict.__setitem__(self, key, self.ModifiedHistory(value)) + self._mapping[key] = self.ModifiedHistory(value) else: raise TypeError("The passed format for modification" " history is invalid") def __delitem__(self, key): - dict.__delitem__(self, key) + del self._mapping[key] def __iter__(self): - return dict.__iter__(self) + return iter(self._mapping) def __len__(self): - return dict.__len__(self) + return len(self._mapping) + + def __str__(self): + return str(self._mapping) - def __contains__(self, x): - return dict.__contains__(self, x) + def __repr__(self): + return '{}'.format(self._mapping) - class ListOfCreators(list): + class ListOfCreators(MutableSequence): """A list extension to store each creator's info Parameters @@ -121,16 +126,19 @@ class ListOfCreators(list): creators : list containing info about creators """ - def __init__(self, creators=[]): + def __init__(self, creators=None): + if creators is None: + creators = [] + self._sequence = list() if not isinstance(creators, list): raise TypeError("The data passed for creators must be " "inside a list") else: for item in creators: if isinstance(item, History.Creator): - list.append(self, item) + self._sequence.append(item) elif isinstance(item, dict): - list.append(self, History.Creator(item)) + self._sequence.append(History.Creator(item)) else: raise TypeError("The data passed for creator " "indexed %s has invalid format" @@ -138,39 +146,45 @@ def __init__(self, creators=[]): len(creators))) def __len__(self): - return list.__len__(self) + return len(self._sequence) def __delitem__(self, index): - list.__delitem__(self, index) + del self._sequence[index] def insert(self, index, value): if isinstance(value, History.Creator): - list.insert(self, index, value) + self._sequence.insert(index, value) elif isinstance(value, dict): - list.insert(self, index, History.Creator(value)) + self._sequence.insert(index, History.Creator(value)) else: raise TypeError("The data passed has invalid format") def append(self, value): if isinstance(value, History.Creator): - list.append(self, value) + self._sequence.append(value) elif isinstance(value, dict): - list.append(self, History.Creator(value)) + self._sequence.append(History.Creator(value)) else: raise TypeError("The data passed has invalid format") def __setitem__(self, index, value): if isinstance(value, History.Creator): - list.__setitem__(self, index, value) + self._sequence[index] = value elif isinstance(value, dict): - list.__setitem__(self, index, History.Creator(value)) + self._sequence[index] = History.Creator(value) else: raise TypeError("The data passed has invalid format") def __getitem__(self, index): - return list.__getitem__(self, index) + return self._sequence[index] - class Creator(dict): + def __str__(self): + return str(self._sequence) + + def __repr__(self): + return '{}'.format(self._sequence) + + class Creator(MutableMapping): """A dictionary extension to store basic info of this component creator @@ -185,26 +199,29 @@ class Creator(dict): } """ - def __init__(self, creator_dict={}): + def __init__(self, creator_dict=None): + if creator_dict is None: + creator_dict = {} + self._mapping = dict() if not isinstance(creator_dict, dict): raise TypeError("The value passed for creator must " "be of type dict.") for key in CREATOR_KEYS: if key not in creator_dict: - dict.__setitem__(self, key, None) + self._mapping[key] = None else: if not isinstance(creator_dict[key], str): raise TypeError("All the values passed must " "be of type string.") else: - dict.__setitem__(self, key, creator_dict[key]) + self._mapping[key] = creator_dict[key] def __getitem__(self, key): if key not in CREATOR_KEYS: raise ValueError("Key %s is not allowed. only allowed " "keys are 'first_name', 'last_name', " "'email', 'organization_name'." % key) - return dict.__getitem__(self, key) + return self._mapping[key] def __setitem__(self, key, value): if key not in CREATOR_KEYS: @@ -213,21 +230,24 @@ def __setitem__(self, key, value): "'email', 'organization_name'." % key) if not isinstance(value, str): raise TypeError("Value passed must be of type string.") - dict.__setitem__(self, key, value) + self._mapping[key] = value def __delitem__(self, key): - dict.__delitem__(self, key) + del self._mapping[key] def __iter__(self): - return dict.__iter__(self) + return iter(self._mapping) def __len__(self): - return dict.__len__(self) + return len(self._mapping) + + def __str__(self): + return str(self._mapping) - def __contains__(self, x): - return dict.__contains__(self, x) + def __repr__(self): + return '{}'.format(self._mapping) - class ModifiedHistory(list): + class ModifiedHistory(MutableSequence): """A list extension to store modification dates. Only Restricted type of entries are possible. @@ -237,32 +257,41 @@ class ModifiedHistory(list): 8601 format """ - def __init__(self, modifiedList=[]): + def __init__(self, modifiedList=None): + if modifiedList is None: + modifiedList = [] + self._sequence = list() if not isinstance(modifiedList, list): raise TypeError("The dates passed must be inside a list") for item in modifiedList: if not isinstance(item, str): raise ValueError("Each date must be of type string") validateDate(item) - list.append(self, item) + self._sequence.append(item) def __len__(self): - return list.__len__(self) + return len(self._sequence) def __delitem__(self, index): - list.__delitem__(self, index) + del self._sequence[index] def insert(self, index, value): validateDate(value) - list.insert(self, index, value) + self._sequence.insert(index, value) def append(self, value): validateDate(value) - list.append(self, value) + self._sequence.append(value) def __setitem__(self, index, value): validateDate(value) - list.__setitem__(self, index, value) + self._sequence[index] = value def __getitem__(self, index): - return list.__getitem__(self, index) + return self._sequence[index] + + def __str__(self): + return str(self._sequence) + + def __repr__(self): + return '{}'.format(self._sequence) diff --git a/cobra/core/meta_data/keyValuePair.py b/cobra/core/metadata/keyvaluepair.py similarity index 71% rename from cobra/core/meta_data/keyValuePair.py rename to cobra/core/metadata/keyvaluepair.py index a54765d60..fede7f5fe 100644 --- a/cobra/core/meta_data/keyValuePair.py +++ b/cobra/core/metadata/keyvaluepair.py @@ -2,8 +2,10 @@ from __future__ import absolute_import +from collections.abc import MutableMapping, MutableSequence -class ListOfKeyValue(list): + +class ListOfKeyValue(MutableSequence): """A list extension to store key-value pairs Parameters @@ -11,16 +13,19 @@ class ListOfKeyValue(list): creators : list key-value pair data """ - def __init__(self, keyvaluelist=[]): + def __init__(self, keyvaluelist=None): + if keyvaluelist is None: + keyvaluelist = [] + self._sequence = list() if not isinstance(keyvaluelist, list): raise TypeError("The data passed for ListOfKeyValue " "must be inside a list") else: for item in keyvaluelist: if isinstance(item, self.KeyValuePair): - list.append(self, item) + self._sequence.append(item) elif isinstance(item, dict): - list.append(self, self.KeyValuePair(item)) + self._sequence.append(self.KeyValuePair(item)) else: raise TypeError("The data passed for KeyValuepair " "indexed %s has invalid format" @@ -28,42 +33,48 @@ def __init__(self, keyvaluelist=[]): len(keyvaluelist))) def __len__(self): - return list.__len__(self) + return len(self._sequence) def __delitem__(self, index): - list.__delitem__(self, index) + del self._sequence[index] def insert(self, index, value): if isinstance(value, self.KeyValuePair): - list.insert(self, index, value) + self._sequence.insert(index, value) elif isinstance(value, dict): - list.insert(self, index, self.KeyValuePair(value)) + self._sequence.insert(index, self.KeyValuePair(value)) else: raise TypeError("The data passed for KeyValuePair " "has invalid format") def append(self, value): if isinstance(value, self.KeyValuePair): - list.append(self, value) + self._sequence.append(value) elif isinstance(value, dict): - list.append(self, self.KeyValuePair(value)) + self._sequence.append(self.KeyValuePair(value)) else: raise TypeError("The data passed for KeyValuePair " "has invalid format") def __setitem__(self, index, value): if isinstance(value, self.KeyValuePair): - list.__setitem__(self, index, value) + self._sequence[index] = value elif isinstance(value, dict): - list.__setitem__(self, index, self.KeyValuePair(value)) + self._sequence[index] = self.KeyValuePair(value) else: raise TypeError("The data passed for KeyValuePair " "has invalid format") def __getitem__(self, index): - return list.__getitem__(self, index) + return self._sequence[index] + + def __str__(self): + return str(self._sequence) - class KeyValuePair(dict): + def __repr__(self): + return '{}'.format(self._sequence) + + class KeyValuePair(MutableMapping): """ Class representation of key-value pairs supported in fba-v3 @@ -83,7 +94,10 @@ class KeyValuePair(dict): VALID_KEYS = ["id", "name", "key", "value", "uri"] - def __init__(self, data={}): + def __init__(self, data=None): + if data is None: + data = {} + self._mapping = dict() for key, value in data.items(): if key not in self.VALID_KEYS: raise ValueError("'%s' is not allowed. Only possible " @@ -93,17 +107,17 @@ def __init__(self, data={}): raise TypeError("All keys must be of type string") if not isinstance(value, str): raise TypeError("All values must be of type string") - dict.__setitem__(self, key, value) + self._mapping[key] = value for key in self.VALID_KEYS: if key not in data: - dict.__setitem__(self, key, None) + self._mapping[key] = None def __getitem__(self, key): if key not in self.VALID_KEYS: raise ValueError("Key %s is not allowed. Only allowed " "keys are : 'id', 'name', 'key'," " 'value', 'uri'" % key) - return dict.__getitem__(self, key) + return self._mapping[key] def __setitem__(self, key, value): """Restricting the keys and values that can be set. @@ -115,16 +129,19 @@ def __setitem__(self, key, value): " 'value', 'uri'" % key) if not isinstance(value, str): raise TypeError("The value must be of type string") - dict.__setitem__(self, key, value) + self._mapping[key] = value def __delitem__(self, key): - dict.__delitem__(self, key) + del self._mapping[key] def __iter__(self): - return dict.__iter__(self) + return iter(self._mapping) def __len__(self): - return dict.__len__(self) + return len(self._mapping) + + def __str__(self): + return str(self._mapping) - def __contains__(self, x): - return dict.__contains__(self, x) + def __repr__(self): + return '{}'.format(self._mapping) diff --git a/cobra/core/meta_data/metaData.py b/cobra/core/metadata/metadata.py similarity index 64% rename from cobra/core/meta_data/metaData.py rename to cobra/core/metadata/metadata.py index 7c36eedfc..2a246b4f3 100644 --- a/cobra/core/meta_data/metaData.py +++ b/cobra/core/metadata/metadata.py @@ -2,12 +2,14 @@ from __future__ import absolute_import -from cobra.core.meta_data.cvTerm import CVTerm -from cobra.core.meta_data.history import History -from cobra.core.meta_data.keyValuePair import ListOfKeyValue +from collections.abc import MutableMapping +from cobra.core.metadata.cvterm import CVTerm +from cobra.core.metadata.history import History +from cobra.core.metadata.keyvaluepair import ListOfKeyValue -class MetaData(dict): + +class MetaData(MutableMapping): """Class representation of the meta-data of the component. It is a combination of three classes i.e CVTerm, History and KeyValuePair class. @@ -28,20 +30,21 @@ class MetaData(dict): VALID_KEYS = ["sbo", "cvTerms", "history", "listofKeyValue"] def __init__(self, cvterm=None, history=None, listofKeyValue=None): + self._mapping = dict() # setting the cvterm if cvterm is None: - dict.__setitem__(self, "cvTerms", CVTerm()) + self._mapping["cvTerms"] = CVTerm() elif isinstance(cvterm, CVTerm): - dict.__setitem__(self, "cvTerms", cvterm) + self._mapping["cvTerms"] = cvterm elif isinstance(cvterm, dict): - dict.__setitem__(self, "cvTerms", CVTerm(cvterm)) + self._mapping["cvTerms"] = CVTerm(cvterm) else: raise TypeError("Invalid format passed for cvterm") # setting the history of the component if history is None: - dict.__setitem__(self, "history", History()) + self._mapping["history"] = History() elif isinstance(history, History): - dict.__setitem__(self, "history", history) + self._mapping["history"] = history elif isinstance(history, dict): if "creators" not in history: history["creators"] = [] @@ -49,29 +52,28 @@ def __init__(self, cvterm=None, history=None, listofKeyValue=None): history["created"] = None if "modified" not in history: history["modified"] = [] - dict.__setitem__(self, "history", History(history["creators"], - history["created"], - history["modified"])) + self._mapping["history"] = History(history["creators"], + history["created"], + history["modified"]) else: raise TypeError("Invalid format passed for history") # setting the list of key-value pair if listofKeyValue is not None: if isinstance(listofKeyValue, ListOfKeyValue): - dict.__setitem__(self, "listofKeyValue", listofKeyValue) + self._mapping["listofKeyValue"] = listofKeyValue elif isinstance(listofKeyValue, list): - dict.__setitem__(self, "listofKeyValue", - ListOfKeyValue(listofKeyValue)) + self._mapping["listofKeyValue"] = ListOfKeyValue(listofKeyValue) else: raise TypeError("Key value pairs must be passed in a list") else: - dict.__setitem__(self, "listofKeyValue", ListOfKeyValue()) + self._mapping["listofKeyValue"] = ListOfKeyValue() def __getitem__(self, key): if key not in self.VALID_KEYS: raise ValueError("Key %s is not allowed. Only allowed " "keys are : 'sbo', 'cvTerms', 'history', " "'listofKeyValue'" % key) - return dict.__getitem__(self, key) + return self._mapping[key] def __setitem__(self, key, value): """Restricting the keys and values that can be set. @@ -84,14 +86,14 @@ def __setitem__(self, key, value): "'listofKeyValue'" % key) if key == "cvTerms": if isinstance(value, CVTerm): - dict.__setitem__(self, "cvTerms", value) + self._mapping["cvTerms"] = value elif isinstance(value, dict): - dict.__setitem__(self, "cvTerms", CVTerm(value)) + self._mapping["cvTerms"] = CVTerm(value) else: raise TypeError("This passed format for cvterm is invalid") elif key == "history": if isinstance(history, History): - dict.__setitem__(self, "history", history) + self._mapping["history"] = history elif isinstance(history, dict): if "creators" not in history: history["creators"] = [] @@ -99,28 +101,30 @@ def __setitem__(self, key, value): history["created"] = None if "modified" not in history: history["modified"] = [] - dict.__setitem__(self, "history", History(history["creators"], - history["created"], - history["modified"])) + self._mapping["history"] = History(history["creators"], + history["created"], + history["modified"]) elif key == "listofKeyValue": if isinstance(listofKeyValue, ListOfKeyValue): - dict.__setitem__(self, "listofKeyValue", listofKeyValue) + self._mapping["listofKeyValue"] = listofKeyValue elif isinstance(listofKeyValue, list): - dict.__setitem__(self, "listofKeyValue", - ListOfKeyValue(listofKeyValue)) + self._mapping["listofKeyValue"] = ListOfKeyValue(listofKeyValue) else: raise TypeError("Key value pairs must be passed in a list") elif key == "sbo": - dict.__setitem__(self, "sbo", value) + self._mapping["sbo"] = value def __delitem__(self, key): - dict.__delitem__(self, key) + del self._mapping[key] def __iter__(self): - return dict.__iter__(self) + return iter(self._mapping) def __len__(self): - return dict.__len__(self) + return len(self._mapping) + + def __str__(self): + return str(self._mapping) - def __contains__(self, x): - return dict.__contains__(self, x) + def __repr__(self): + return '{}'.format(self._mapping) diff --git a/cobra/core/object.py b/cobra/core/object.py index 731d2db94..1a87e60a5 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -4,7 +4,7 @@ from six import string_types -from cobra.core.meta_data import MetaData +from cobra.core.metadata import MetaData class Object(object): From 4c6c1ca33f26e30e93b9e0e377da5d4ea671981f Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Mon, 15 Jun 2020 20:02:04 +0530 Subject: [PATCH 08/76] adding backward compatibility --- cobra/core/metadata/cvterm.py | 95 +++++++++++++++++++++++++++++---- cobra/core/metadata/metadata.py | 56 ++++++++++--------- 2 files changed, 115 insertions(+), 36 deletions(-) diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 05c0dd797..9c2f80984 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -7,9 +7,15 @@ from __future__ import absolute_import +import re +import warnings from collections.abc import MutableMapping, MutableSequence +URL_IDENTIFIERS_PATTERN = re.compile( + r"^https?://identifiers.org/(.+?)[:/](.+)") + + class CVTerm(MutableMapping): """ Class representation of Controlled Vocabulary term inside Annotation. @@ -28,10 +34,11 @@ class CVTerm(MutableMapping): """ - def __init__(self, cvterm=None): + def __init__(self, metadata=None, cvterm=None): if cvterm is None: cvterm = {} self._mapping = dict() + self.metadata = metadata if not isinstance(cvterm, dict): raise TypeError("The annotation data must be in a dict form") else: @@ -39,7 +46,7 @@ def __init__(self, cvterm=None): if not isinstance(key, str): raise TypeError("the provider must be of type string") if isinstance(value, list): - self._mapping[key] = self.CVList(value) + self._mapping[key] = self.CVList(self.metadata, key, value) elif isinstance(value, self.CVList): self._mapping[key] = value else: @@ -56,9 +63,9 @@ def __setitem__(self, key, value): if not isinstance(key, str): raise TypeError("The key passed must be a string") if isinstance(value, list): - self._mapping[key] = self.CVList(value) + self._mapping[key] = self.CVList(self.metadata, key, value) elif isinstance(value, self.CVList): - self._mapping[key] = key, value + self._mapping[key] = value else: raise TypeError("The value passed does not confirm to CVList type") @@ -91,17 +98,24 @@ class CVList(MutableSequence): """ - def __init__(self, cvlist=None): + def __init__(self, metadata=None, qualifier_key=None, cvlist=None): if cvlist is None: cvlist = [] + if qualifier_key is None: + self._qualifier_key = "is" + elif not isinstance(qualifier_key, str): + raise ("The qualifier key passed must be of type string") + else: + self._qualifier_key = qualifier_key self._sequence = list() + self.metadata = metadata if not isinstance(cvlist, list): raise TypeError("The resources passed must be inside a list") for item in cvlist: if isinstance(item, CVTerm.ExternalResources): self._sequence.append(item) elif isinstance(item, dict): - self._sequence.append(CVTerm.ExternalResources(item)) + self._sequence.append(CVTerm.ExternalResources(self.metadata, self._qualifier_key, item)) else: raise TypeError("All items must confirm to " "ExternalResources structure") @@ -113,19 +127,31 @@ def __delitem__(self, index): del self._sequence[index] def insert(self, index, value): - self._sequence.insert(index, CVTerm.ExternalResources(value)) + if isinstance(value, CVTerm.ExternalResources): + self._sequence.insert(index, value) + elif isinstance(value, dict): + self._sequence.insert(index, CVTerm.ExternalResources(self.metadata, self._qualifier_key, value)) + else: + raise TypeError("The passed format for setting external" + " resources is invalid.") def append(self, value): if isinstance(value, CVTerm.ExternalResources): self._sequence.append(value) elif isinstance(value, dict): - self._sequence.append(CVTerm.ExternalResources(value)) + self._sequence.append(CVTerm.ExternalResources(self.metadata, self._qualifier_key, value)) else: raise TypeError("The passed format for setting external" " resources is invalid.") def __setitem__(self, index, value): - self._sequence[index] = CVTerm.ExternalResources(value) + if isinstance(value, CVTerm.ExternalResources): + self._sequence[index] = value + elif isinstance(value, dict): + self._sequence[index] = CVTerm.ExternalResources(self.metadata, self._qualifier_key, value) + else: + raise TypeError("The passed format for setting external" + " resources is invalid.") def __getitem__(self, index): return self._sequence[index] @@ -163,10 +189,17 @@ class ExternalResources(MutableMapping): ANNOTATION_KEYS = ['resources', 'nested_data', 'qualifier_type'] QUALIFIER_RELATION = ['MODEL', 'BIOLOGICAL', 'UNKNOWN'] - def __init__(self, data=None): + def __init__(self, metadata=None, qualifier_key=None, data=None): if data is None: data = {} + if qualifier_key is None: + self.qualifier_key = "is" + elif not isinstance(qualifier_key, str): + raise TypeError("The qualifier key passed must be of type string") + else: + self.qualifier_key = qualifier_key self._mapping = dict() + self.metadata = metadata if not isinstance(data, dict): raise TypeError("The value passed must be of type dict.") for key, value in data.items(): @@ -178,6 +211,8 @@ def __init__(self, data=None): if not isinstance(value, list): raise TypeError("Resources must be put in a list") self._mapping[key] = value + for items in value: + self.set_annotation(items) elif key == 'nested_data': if isinstance(value, CVTerm): self._mapping[key] = value @@ -214,6 +249,8 @@ def __setitem__(self, key, value): if not isinstance(value, list): raise TypeError("Resources must be put in a list") self._mapping[key] = value + for items in value: + set_annotation(items) elif key == 'nested_data': if isinstance(value, CVTerm): self._mapping[key] = value @@ -244,3 +281,41 @@ def __str__(self): def __repr__(self): return '{}'.format(self._mapping) + + def set_annotation(self, resource=None): + if resource is None: + return + else: + data = self._parse_annotation_info(resource) + if data is None: + return + else: + provider, identifier = data + self.metadata["annotation"][provider].append((self.qualifier_key, identifier)) + + def _parse_annotation_info(self, uri): + """Parses provider and term from given identifiers annotation uri. + + Parameters + ---------- + uri : str + uri (identifiers.org url) + + Returns + ------- + (provider, identifier) if resolvable, None otherwise + """ + match = URL_IDENTIFIERS_PATTERN.match(uri) + if match: + provider, identifier = match.group(1), match.group(2) + if provider.isupper(): + identifier = "%s:%s" % (provider, identifier) + provider = provider.lower() + else: + print("WARNING : %s does not conform to " + "'http(s)://identifiers.org/collection/id' or" + "'http(s)://identifiers.org/COLLECTION:id, so " + "is not added to annotation dictionary." % uri) + return None + + return provider, identifier diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index 2a246b4f3..bfc93aada 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -2,6 +2,7 @@ from __future__ import absolute_import +from collections import defaultdict from collections.abc import MutableMapping from cobra.core.metadata.cvterm import CVTerm @@ -21,23 +22,24 @@ class MetaData(MutableMapping): history : dict, History The history is holding the data about the creator, created and modified dates. - listofKeyValue : list + listofkeyvalue : list Some key-value pairs which are not suitable to be represented anywhere else in the model. """ - VALID_KEYS = ["sbo", "cvTerms", "history", "listofKeyValue"] + VALID_KEYS = ["sbo", "cvterms", "history", "listofkeyvalue", "annotation"] - def __init__(self, cvterm=None, history=None, listofKeyValue=None): + def __init__(self, cvterm=None, history=None, listofkeyvalue=None): self._mapping = dict() + self._mapping["annotation"] = defaultdict(list) # setting the cvterm if cvterm is None: - self._mapping["cvTerms"] = CVTerm() + self._mapping["cvterms"] = CVTerm(self, None) elif isinstance(cvterm, CVTerm): - self._mapping["cvTerms"] = cvterm + self._mapping["cvterms"] = cvterm elif isinstance(cvterm, dict): - self._mapping["cvTerms"] = CVTerm(cvterm) + self._mapping["cvterms"] = CVTerm(self, cvterm) else: raise TypeError("Invalid format passed for cvterm") # setting the history of the component @@ -58,37 +60,37 @@ def __init__(self, cvterm=None, history=None, listofKeyValue=None): else: raise TypeError("Invalid format passed for history") # setting the list of key-value pair - if listofKeyValue is not None: - if isinstance(listofKeyValue, ListOfKeyValue): - self._mapping["listofKeyValue"] = listofKeyValue - elif isinstance(listofKeyValue, list): - self._mapping["listofKeyValue"] = ListOfKeyValue(listofKeyValue) + if listofkeyvalue is not None: + if isinstance(listofkeyvalue, ListOfKeyValue): + self._mapping["listofkeyvalue"] = listofkeyvalue + elif isinstance(listofkeyvalue, list): + self._mapping["listofkeyvalue"] = ListOfKeyValue(listofkeyvalue) else: raise TypeError("Key value pairs must be passed in a list") else: - self._mapping["listofKeyValue"] = ListOfKeyValue() + self._mapping["listofkeyvalue"] = ListOfKeyValue() def __getitem__(self, key): if key not in self.VALID_KEYS: raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'sbo', 'cvTerms', 'history', " - "'listofKeyValue'" % key) + "keys are : 'sbo', 'cvterms', 'history', " + "'listofkeyvalue', 'annotation'" % key) return self._mapping[key] def __setitem__(self, key, value): """Restricting the keys and values that can be set. - Only allowed keys are : 'sbo', 'cvTerms', 'history', - 'listofKeyValue' + Only allowed keys are : 'sbo', 'cvterms', 'history', + 'listofkeyvalue' """ if key not in self.VALID_KEYS: raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'sbo', 'cvTerms', 'history', " - "'listofKeyValue'" % key) - if key == "cvTerms": + "keys are : 'sbo', 'cvterms', 'history', " + "'listofkeyvalue', 'annotation'" % key) + if key == "cvterms": if isinstance(value, CVTerm): - self._mapping["cvTerms"] = value + self._mapping["cvterms"] = value elif isinstance(value, dict): - self._mapping["cvTerms"] = CVTerm(value) + self._mapping["cvterms"] = CVTerm(self, value) else: raise TypeError("This passed format for cvterm is invalid") elif key == "history": @@ -104,15 +106,17 @@ def __setitem__(self, key, value): self._mapping["history"] = History(history["creators"], history["created"], history["modified"]) - elif key == "listofKeyValue": - if isinstance(listofKeyValue, ListOfKeyValue): - self._mapping["listofKeyValue"] = listofKeyValue - elif isinstance(listofKeyValue, list): - self._mapping["listofKeyValue"] = ListOfKeyValue(listofKeyValue) + elif key == "listofkeyvalue": + if isinstance(listofkeyvalue, ListOfKeyValue): + self._mapping["listofkeyvalue"] = listofkeyvalue + elif isinstance(listofkeyvalue, list): + self._mapping["listofkeyvalue"] = ListOfKeyValue(listofkeyvalue) else: raise TypeError("Key value pairs must be passed in a list") elif key == "sbo": self._mapping["sbo"] = value + elif key == "annotation": + self._mapping["annotation"] = value def __delitem__(self, key): del self._mapping[key] From ff72c5575622a12aff1df0fcac03d6b2c96b8bd4 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Mon, 15 Jun 2020 21:32:14 +0530 Subject: [PATCH 09/76] added instance --- cobra/core/metadata/instance.py | 10 ++++++++++ 1 file changed, 10 insertions(+) create mode 100644 cobra/core/metadata/instance.py diff --git a/cobra/core/metadata/instance.py b/cobra/core/metadata/instance.py new file mode 100644 index 000000000..07290ab78 --- /dev/null +++ b/cobra/core/metadata/instance.py @@ -0,0 +1,10 @@ +from cobra.core.metadata import * +meta = MetaData() +meta["cvterms"] = {"is":[{"resources":["http://identifiers.org/chebi/CHEBI:17847"]}]} +print(meta["annotation"]) +print(meta["annotation"]["chebi"]) +meta["cvterms"]["isDescribedBy"] = [{"resources":["https://identifiers.org/pubmed/1111111", "https://identifiers.org/pubmed/111321"]}] +print(meta["annotation"]) +meta["cvterms"]["is"].append({"resources":["https://identifiers.org/pubmed/1111111", "https://identifiers.org/pubmed/111321"]}) +print(meta["annotation"]) +meta["cvterms"]["is"].append({"resources":["https://someotherurl.org/pubmed/1111111"]}) From 989ffe42126c2041b2ae6fe949a990455ad0946a Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Mon, 15 Jun 2020 19:14:43 +0200 Subject: [PATCH 10/76] work on annotation structure --- cobra/core/metadata/cvterm.py | 496 ++++++++++++----------- cobra/core/metadata/examples/__init__.py | 0 cobra/core/metadata/examples/instance.py | 51 +++ cobra/core/metadata/history.py | 15 + cobra/core/metadata/instance.py | 10 - cobra/core/metadata/keyvaluepair.py | 18 + cobra/core/metadata/metadata.py | 125 ++---- cobra/core/object.py | 10 +- 8 files changed, 371 insertions(+), 354 deletions(-) create mode 100644 cobra/core/metadata/examples/__init__.py create mode 100644 cobra/core/metadata/examples/instance.py delete mode 100644 cobra/core/metadata/instance.py diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 9c2f80984..e1b3e78fa 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -4,41 +4,81 @@ Define the Controlled Vocabulary term class for refering to external resources """ - from __future__ import absolute_import import re import warnings from collections.abc import MutableMapping, MutableSequence - +from enum import Enum + + +class Qualifier(Enum): + bqb_is = 1 + bqb_hasPart = 2 + bqb_isPartOf = 3 + bqb_isVersionOf = 4 + bqb_hasVersion = 5 + bqb_isHomologTo = 6 + bqb_isDescribedBy = 7 + bqb_isEncodedBy = 8 + bqb_encodes = 9 + bqb_occursIn = 10 + bqb_hasProperty = 11 + bqb_isPropertyOf = 12 + bqb_hasTaxon = 13 + bqb_unknown = 14 + bqm_is = 15 + bqm_isDescribedBy = 16 + bqm_isDerivedFrom = 17 + bqm_isInstanceOf = 18 + bqm_hasInstance = 19 + bqm_unknown = 20 URL_IDENTIFIERS_PATTERN = re.compile( r"^https?://identifiers.org/(.+?)[:/](.+)") -class CVTerm(MutableMapping): - """ - Class representation of Controlled Vocabulary term inside Annotation. - It will look similar to a dictionary, but will have restrictions on the - type of keys and values +class CVTerm(object): + """ Representation of a single CVTerm.""" + def __init__(self, qualifier: Qualifier=Qualifier.bqb_is, uri: str = None): + self.qualifier = qualifier + self.uri = uri - Parameters - ---------- - cvterm : dict - A dictionary type structure that maps the provider to its - corresponding CVList + def parse_provider_identifier(self): + """Parses provider and term from given identifiers annotation uri. - Attributes - ---------- - The providers are set as keys for accessing their CVLists + Parameters + ---------- + uri : str + uri (identifiers.org url) - """ + Returns + ------- + (provider, identifier) if resolvable, None otherwise + """ + match = URL_IDENTIFIERS_PATTERN.match(self.uri) + if match: + provider, identifier = match.group(1), match.group(2) + if provider.isupper(): + identifier = "%s:%s" % (provider, identifier) + provider = provider.lower() + else: + print("WARNING : %s does not conform to " + "'http(s)://identifiers.org/collection/id' or" + "'http(s)://identifiers.org/COLLECTION:id, so " + "is not added to annotation dictionary." % uri) + return None - def __init__(self, metadata=None, cvterm=None): - if cvterm is None: - cvterm = {} - self._mapping = dict() - self.metadata = metadata + return provider, identifier + +class CVTerms(object): + """Representation of all CVTerms of an object in their dependency structure. """ + + def __init__(self, data): + self._cvterms = {} + # FIXME: implement with code below + + # FIXME: refactor if not isinstance(cvterm, dict): raise TypeError("The annotation data must be in a dict form") else: @@ -53,21 +93,126 @@ def __init__(self, metadata=None, cvterm=None): raise TypeError("the value passed for key '%s' " "has invalid format" % key) + @staticmethod + def parse_cvterms(data) -> 'CVTerms': + """Tries to parse the CVterms.""" + if data is None: + return CVTerms(None) + elif isinstance(data, CVTerms): + return data + elif isinstance(data, dict): + return CVTerms(data) + else: + raise TypeError("Invalid format for CVTerms: '{}'".format(data)) + + +class ExternalResources(MutableMapping): + """ + Class representation of a single set of resources and its nested + annotation. Its a special type of dict with restricted keys and + values + + Parameters + ---------- + data : dict + A dictionary containing the resources and nested annotation + { + "resources" : [], + "nested_data" : CVTerm + } + + Allowed Keys + ---------- + "resources" : string + for accessing the mapped resources + "nested_data" : string + for accessing the nested annotation data + + """ + + + + + ANNOTATION_KEYS = ['resources', 'nested_data', 'qualifier_type'] + QUALIFIER_RELATION = ['MODEL', 'BIOLOGICAL', 'UNKNOWN'] + + def __init__(self, metadata=None, qualifier_key=None, data=None): + if data is None: + data = {} + if qualifier_key is None: + self.qualifier_key = "is" + elif not isinstance(qualifier_key, str): + raise TypeError("The qualifier key passed must be of type string") + else: + self.qualifier_key = qualifier_key + self._mapping = dict() + self.metadata = metadata + if not isinstance(data, dict): + raise TypeError("The value passed must be of type dict.") + for key, value in data.items(): + if key not in self.ANNOTATION_KEYS: + raise ValueError("Key '%s' is not allowed. Only " + "allowed keys are 'resources', " + "'nested_data'." % key) + if key == 'resources': + if not isinstance(value, list): + raise TypeError("Resources must be put in a list") + self._mapping[key] = value + for items in value: + self.set_annotation(items) + elif key == 'nested_data': + if isinstance(value, CVTerm): + self._mapping[key] = value + elif isinstance(value, dict): + self._mapping[key] = CVTerm(value) + else: + raise TypeError("The nested data structure does " + "not have valid CVTerm format") + elif key == "qualifier_type": + if not isinstance(value, int): + raise TypeError("The value passed for qualifier type " + "must be an integer") + if value == 0 or value == 1: + self._mapping[key] = self.QUALIFIER_RELATION[value] + else: + self._mapping[key] = self.QUALIFIER_RELATION[2] + def __getitem__(self, key): + if key not in self.ANNOTATION_KEYS: + raise ValueError("Key %s is not allowed. Only allowed " + "keys are : 'qualifier_type', 'resources', " + "'nested_data'" % key) return self._mapping[key] def __setitem__(self, key, value): - """Make sure that key passed is of type string and value - passed confirms to CVList type (CVList or list) + """Restricting the keys and values that can be set. + Only allowed keys are 'resources' and 'nested_data' """ - if not isinstance(key, str): - raise TypeError("The key passed must be a string") - if isinstance(value, list): - self._mapping[key] = self.CVList(self.metadata, key, value) - elif isinstance(value, self.CVList): + if key not in self.ANNOTATION_KEYS: + raise ValueError("Key %s is not allowed. Only allowed " + "keys are : 'qualifier_type', 'resources', " + "'nested_data'" % key) + if key == 'resources': + if not isinstance(value, list): + raise TypeError("Resources must be put in a list") self._mapping[key] = value - else: - raise TypeError("The value passed does not confirm to CVList type") + for items in value: + set_annotation(items) + elif key == 'nested_data': + if isinstance(value, CVTerm): + self._mapping[key] = value + elif isinstance(value, dict): + self._mapping[key] = CVTerm(value) + else: + raise TypeError("The value passed has invalid format.") + elif key == "qualifier_type": + if not isinstance(value, int): + raise TypeError("The value passed for qualifier type " + "must be an integer") + if value == 0 or value == 1: + self._mapping[key] = self.QUALIFIER_RELATION[value] + else: + self._mapping[key] = self.QUALIFIER_RELATION[2] def __delitem__(self, key): del self._mapping[key] @@ -84,238 +229,99 @@ def __str__(self): def __repr__(self): return '{}'.format(self._mapping) - class CVList(MutableSequence): - """ - Class representation of all sets of resources and their nested - annotation corresponding to a given qualifier. It have similar - structure like that of a list but has only restricted type of - entries (of type ExternalResources) within it - - Parameters - ---------- - cvlist : list - a list containing entries confirming to ExternalResources structure - - """ - - def __init__(self, metadata=None, qualifier_key=None, cvlist=None): - if cvlist is None: - cvlist = [] - if qualifier_key is None: - self._qualifier_key = "is" - elif not isinstance(qualifier_key, str): - raise ("The qualifier key passed must be of type string") + def set_annotation(self, resource=None): + if resource is None: + return + else: + data = self._parse_annotation_info(resource) + if data is None: + return else: - self._qualifier_key = qualifier_key - self._sequence = list() - self.metadata = metadata - if not isinstance(cvlist, list): - raise TypeError("The resources passed must be inside a list") - for item in cvlist: - if isinstance(item, CVTerm.ExternalResources): - self._sequence.append(item) - elif isinstance(item, dict): - self._sequence.append(CVTerm.ExternalResources(self.metadata, self._qualifier_key, item)) - else: - raise TypeError("All items must confirm to " - "ExternalResources structure") + provider, identifier = data + self.metadata["annotation"][provider].append((self.qualifier_key, identifier)) - def __len__(self): - return len(self._sequence) - def __delitem__(self, index): - del self._sequence[index] - def insert(self, index, value): - if isinstance(value, CVTerm.ExternalResources): - self._sequence.insert(index, value) - elif isinstance(value, dict): - self._sequence.insert(index, CVTerm.ExternalResources(self.metadata, self._qualifier_key, value)) - else: - raise TypeError("The passed format for setting external" - " resources is invalid.") +class CVList(MutableSequence): + """ + Class representation of all sets of resources and their nested + annotation corresponding to a given qualifier. It have similar + structure like that of a list but has only restricted type of + entries (of type ExternalResources) within it - def append(self, value): - if isinstance(value, CVTerm.ExternalResources): - self._sequence.append(value) - elif isinstance(value, dict): - self._sequence.append(CVTerm.ExternalResources(self.metadata, self._qualifier_key, value)) - else: - raise TypeError("The passed format for setting external" - " resources is invalid.") + Parameters + ---------- + cvlist : list + a list containing entries confirming to ExternalResources structure - def __setitem__(self, index, value): - if isinstance(value, CVTerm.ExternalResources): - self._sequence[index] = value - elif isinstance(value, dict): - self._sequence[index] = CVTerm.ExternalResources(self.metadata, self._qualifier_key, value) + """ + def __init__(self, metadata=None, qualifier_key=None, cvlist=None): + if cvlist is None: + cvlist = [] + if qualifier_key is None: + self._qualifier_key = "is" + elif not isinstance(qualifier_key, str): + raise ("The qualifier key passed must be of type string") + else: + self._qualifier_key = qualifier_key + self._sequence = list() + self.metadata = metadata + if not isinstance(cvlist, list): + raise TypeError("The resources passed must be inside a list") + for item in cvlist: + if isinstance(item, CVTerm.ExternalResources): + self._sequence.append(item) + elif isinstance(item, dict): + self._sequence.append(CVTerm.ExternalResources(self.metadata, self._qualifier_key, item)) else: - raise TypeError("The passed format for setting external" - " resources is invalid.") + raise TypeError("All items must confirm to " + "ExternalResources structure") - def __getitem__(self, index): - return self._sequence[index] - - def __str__(self): - return str(self._sequence) - - def __repr__(self): - return '{}'.format(self._sequence) + def __len__(self): + return len(self._sequence) - class ExternalResources(MutableMapping): - """ - Class representation of a single set of resources and its nested - annotation. Its a special type of dict with restricted keys and - values + def __delitem__(self, index): + del self._sequence[index] - Parameters - ---------- - data : dict - A dictionary containing the resources and nested annotation - { - "resources" : [], - "nested_data" : CVTerm - } - - Allowed Keys - ---------- - "resources" : string - for accessing the mapped resources - "nested_data" : string - for accessing the nested annotation data + def insert(self, index, value): + if isinstance(value, CVTerm.ExternalResources): + self._sequence.insert(index, value) + elif isinstance(value, dict): + self._sequence.insert(index, CVTerm.ExternalResources(self.metadata, self._qualifier_key, value)) + else: + raise TypeError("The passed format for setting external" + " resources is invalid.") + + def append(self, value): + if isinstance(value, CVTerm.ExternalResources): + self._sequence.append(value) + elif isinstance(value, dict): + self._sequence.append(CVTerm.ExternalResources(self.metadata, self._qualifier_key, value)) + else: + raise TypeError("The passed format for setting external" + " resources is invalid.") + + def __setitem__(self, index, value): + if isinstance(value, CVTerm.ExternalResources): + self._sequence[index] = value + elif isinstance(value, dict): + self._sequence[index] = CVTerm.ExternalResources(self.metadata, self._qualifier_key, value) + else: + raise TypeError("The passed format for setting external" + " resources is invalid.") - """ + def __getitem__(self, index): + return self._sequence[index] - ANNOTATION_KEYS = ['resources', 'nested_data', 'qualifier_type'] - QUALIFIER_RELATION = ['MODEL', 'BIOLOGICAL', 'UNKNOWN'] + def __str__(self): + return str(self._sequence) - def __init__(self, metadata=None, qualifier_key=None, data=None): - if data is None: - data = {} - if qualifier_key is None: - self.qualifier_key = "is" - elif not isinstance(qualifier_key, str): - raise TypeError("The qualifier key passed must be of type string") - else: - self.qualifier_key = qualifier_key - self._mapping = dict() - self.metadata = metadata - if not isinstance(data, dict): - raise TypeError("The value passed must be of type dict.") - for key, value in data.items(): - if key not in self.ANNOTATION_KEYS: - raise ValueError("Key '%s' is not allowed. Only " - "allowed keys are 'resources', " - "'nested_data'." % key) - if key == 'resources': - if not isinstance(value, list): - raise TypeError("Resources must be put in a list") - self._mapping[key] = value - for items in value: - self.set_annotation(items) - elif key == 'nested_data': - if isinstance(value, CVTerm): - self._mapping[key] = value - elif isinstance(value, dict): - self._mapping[key] = CVTerm(value) - else: - raise TypeError("The nested data structure does " - "not have valid CVTerm format") - elif key == "qualifier_type": - if not isinstance(value, int): - raise TypeError("The value passed for qualifier type " - "must be an integer") - if value == 0 or value == 1: - self._mapping[key] = self.QUALIFIER_RELATION[value] - else: - self._mapping[key] = self.QUALIFIER_RELATION[2] - - def __getitem__(self, key): - if key not in self.ANNOTATION_KEYS: - raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'qualifier_type', 'resources', " - "'nested_data'" % key) - return self._mapping[key] - - def __setitem__(self, key, value): - """Restricting the keys and values that can be set. - Only allowed keys are 'resources' and 'nested_data' - """ - if key not in self.ANNOTATION_KEYS: - raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'qualifier_type', 'resources', " - "'nested_data'" % key) - if key == 'resources': - if not isinstance(value, list): - raise TypeError("Resources must be put in a list") - self._mapping[key] = value - for items in value: - set_annotation(items) - elif key == 'nested_data': - if isinstance(value, CVTerm): - self._mapping[key] = value - elif isinstance(value, dict): - self._mapping[key] = CVTerm(value) - else: - raise TypeError("The value passed has invalid format.") - elif key == "qualifier_type": - if not isinstance(value, int): - raise TypeError("The value passed for qualifier type " - "must be an integer") - if value == 0 or value == 1: - self._mapping[key] = self.QUALIFIER_RELATION[value] - else: - self._mapping[key] = self.QUALIFIER_RELATION[2] + def __repr__(self): + return '{}'.format(self._sequence) - def __delitem__(self, key): - del self._mapping[key] - def __iter__(self): - return iter(self._mapping) - def __len__(self): - return len(self._mapping) - def __str__(self): - return str(self._mapping) - def __repr__(self): - return '{}'.format(self._mapping) - def set_annotation(self, resource=None): - if resource is None: - return - else: - data = self._parse_annotation_info(resource) - if data is None: - return - else: - provider, identifier = data - self.metadata["annotation"][provider].append((self.qualifier_key, identifier)) - - def _parse_annotation_info(self, uri): - """Parses provider and term from given identifiers annotation uri. - - Parameters - ---------- - uri : str - uri (identifiers.org url) - - Returns - ------- - (provider, identifier) if resolvable, None otherwise - """ - match = URL_IDENTIFIERS_PATTERN.match(uri) - if match: - provider, identifier = match.group(1), match.group(2) - if provider.isupper(): - identifier = "%s:%s" % (provider, identifier) - provider = provider.lower() - else: - print("WARNING : %s does not conform to " - "'http(s)://identifiers.org/collection/id' or" - "'http(s)://identifiers.org/COLLECTION:id, so " - "is not added to annotation dictionary." % uri) - return None - return provider, identifier diff --git a/cobra/core/metadata/examples/__init__.py b/cobra/core/metadata/examples/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/cobra/core/metadata/examples/instance.py b/cobra/core/metadata/examples/instance.py new file mode 100644 index 000000000..5c9904f79 --- /dev/null +++ b/cobra/core/metadata/examples/instance.py @@ -0,0 +1,51 @@ +from cobra.core.metadata import * +from cobra.core.species import Species +import pytest + + +def test_annotation(): + s = Species() + print(s.annotation) + s.annotation["chebi"] = ["1234", "23423432"] + s.annotation["sbo"] = ["SBO123"] + print(s.annotation) + + assert "chebi" in s.annotation + assert "sbo" in s.annotation + assert len(s.annotation) == 2 + for key in ["keys", "items", "values"]: + assert hasattr(s.annotation, key) + + # assert 0 == 1 + + +def test_metadata(): + s = Species() + + meta = MetaData() + + # history + + # keyValuePair + + # cvterms + meta["cvterms"] = { + "is": [{"resources": ["http://identifiers.org/chebi/CHEBI:17847"]}]} + print(meta["annotation"]) + print(meta["annotation"]["chebi"]) + meta["cvterms"]["isDescribedBy"] = [{"resources": [ + "https://identifiers.org/pubmed/1111111", + "https://identifiers.org/pubmed/111321"]}] + meta["cvterms"]["is"].append({"resources": [ + "https://identifiers.org/pubmed/1111111", + "https://identifiers.org/pubmed/111321"]}) + print(meta["annotation"]) + meta["cvterms"]["is"].append( + {"resources": ["https://someotherurl.org/pubmed/1111111"]}) + + s.annotation = meta + +# if __name__ == "__main__": + # example_metadata() + # example_annotation() +# pass diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index 032ae0249..0782d07d0 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -118,6 +118,21 @@ def __str__(self): def __repr__(self): return '{}'.format(self._mapping) + @staticmethod + def parse_history(data) -> 'History': + if data is None: + return History() + elif isinstance(data, History): + return data + elif isinstance(data, dict): + for key in ["creators", "created", "modified"]: + if key not in data: + data[key] = None + return History(**data) + else: + raise TypeError("Invalid format for History: '{}'".format(data)) + + class ListOfCreators(MutableSequence): """A list extension to store each creator's info diff --git a/cobra/core/metadata/instance.py b/cobra/core/metadata/instance.py deleted file mode 100644 index 07290ab78..000000000 --- a/cobra/core/metadata/instance.py +++ /dev/null @@ -1,10 +0,0 @@ -from cobra.core.metadata import * -meta = MetaData() -meta["cvterms"] = {"is":[{"resources":["http://identifiers.org/chebi/CHEBI:17847"]}]} -print(meta["annotation"]) -print(meta["annotation"]["chebi"]) -meta["cvterms"]["isDescribedBy"] = [{"resources":["https://identifiers.org/pubmed/1111111", "https://identifiers.org/pubmed/111321"]}] -print(meta["annotation"]) -meta["cvterms"]["is"].append({"resources":["https://identifiers.org/pubmed/1111111", "https://identifiers.org/pubmed/111321"]}) -print(meta["annotation"]) -meta["cvterms"]["is"].append({"resources":["https://someotherurl.org/pubmed/1111111"]}) diff --git a/cobra/core/metadata/keyvaluepair.py b/cobra/core/metadata/keyvaluepair.py index fede7f5fe..f9b74cf1d 100644 --- a/cobra/core/metadata/keyvaluepair.py +++ b/cobra/core/metadata/keyvaluepair.py @@ -4,6 +4,24 @@ from collections.abc import MutableMapping, MutableSequence +class KeyValueDict(object): + + def __init__(self, data): + self._keyValueDict = {} # FIXME: this is more complicated + # FIXME: implement with code below + + @staticmethod + def parse_keyValueDict(data) -> 'KeyValueDict': + """Tries to parse the KeyValueDict.""" + if data is None: + return KeyValueDict(None) + elif isinstance(data, KeyValueDict): + return data + elif isinstance(data, dict): + return KeyValueDict(data) + else: + raise TypeError("Invalid format for KeyValueDict: '{}'".format(data)) + class ListOfKeyValue(MutableSequence): """A list extension to store key-value pairs diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index bfc93aada..f03ca3f24 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -5,130 +5,59 @@ from collections import defaultdict from collections.abc import MutableMapping -from cobra.core.metadata.cvterm import CVTerm +from cobra.core.metadata.cvterm import CVTerms, CVTerm from cobra.core.metadata.history import History -from cobra.core.metadata.keyvaluepair import ListOfKeyValue +from cobra.core.metadata.keyvaluepair import ListOfKeyValue, KeyValueDict class MetaData(MutableMapping): - """Class representation of the meta-data of the component. - It is a combination of three classes i.e CVTerm, History - and KeyValuePair class. + """Class representation of the meta-data of an object. + + Meta-data consists of three components: + - CVTerms, storing resource:identifier annotation information (this is + exposed via the dict interface) + - History, storing the object history + - KeyValuePairs, a dictionary of optional information Parameters ---------- - cvterm : dict, CVTerm + cvterms : dict or CVTerms object The cvterm holds data for external resources history : dict, History The history is holding the data about the creator, created and modified dates. - listofkeyvalue : list + keyValueDict : dict or KeyValuePair Some key-value pairs which are not suitable to be represented anywhere else in the model. - """ + def __init__(self, cvterms: CVTerms = None, history: History = None, + keyValueDict: KeyValueDict = None): + + self.cvterms = CVTerms.parse_cvterms(cvterms) + self.history = History.parse_history(history) + self.keyValueDict = KeyValueDict.parse_keyValueDict(keyValueDict) - VALID_KEYS = ["sbo", "cvterms", "history", "listofkeyvalue", "annotation"] - - def __init__(self, cvterm=None, history=None, listofkeyvalue=None): - self._mapping = dict() - self._mapping["annotation"] = defaultdict(list) - # setting the cvterm - if cvterm is None: - self._mapping["cvterms"] = CVTerm(self, None) - elif isinstance(cvterm, CVTerm): - self._mapping["cvterms"] = cvterm - elif isinstance(cvterm, dict): - self._mapping["cvterms"] = CVTerm(self, cvterm) - else: - raise TypeError("Invalid format passed for cvterm") - # setting the history of the component - if history is None: - self._mapping["history"] = History() - elif isinstance(history, History): - self._mapping["history"] = history - elif isinstance(history, dict): - if "creators" not in history: - history["creators"] = [] - if "created" not in history: - history["created"] = None - if "modified" not in history: - history["modified"] = [] - self._mapping["history"] = History(history["creators"], - history["created"], - history["modified"]) - else: - raise TypeError("Invalid format passed for history") - # setting the list of key-value pair - if listofkeyvalue is not None: - if isinstance(listofkeyvalue, ListOfKeyValue): - self._mapping["listofkeyvalue"] = listofkeyvalue - elif isinstance(listofkeyvalue, list): - self._mapping["listofkeyvalue"] = ListOfKeyValue(listofkeyvalue) - else: - raise TypeError("Key value pairs must be passed in a list") - else: - self._mapping["listofkeyvalue"] = ListOfKeyValue() + # internal dictionary of annotations for backwards compatibility + # for resources a list of identifiers is stored + self._annotations = defaultdict(list) def __getitem__(self, key): - if key not in self.VALID_KEYS: - raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'sbo', 'cvterms', 'history', " - "'listofkeyvalue', 'annotation'" % key) - return self._mapping[key] + return self._annotations[key] def __setitem__(self, key, value): - """Restricting the keys and values that can be set. - Only allowed keys are : 'sbo', 'cvterms', 'history', - 'listofkeyvalue' - """ - if key not in self.VALID_KEYS: - raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'sbo', 'cvterms', 'history', " - "'listofkeyvalue', 'annotation'" % key) - if key == "cvterms": - if isinstance(value, CVTerm): - self._mapping["cvterms"] = value - elif isinstance(value, dict): - self._mapping["cvterms"] = CVTerm(self, value) - else: - raise TypeError("This passed format for cvterm is invalid") - elif key == "history": - if isinstance(history, History): - self._mapping["history"] = history - elif isinstance(history, dict): - if "creators" not in history: - history["creators"] = [] - if "created" not in history: - history["created"] = None - if "modified" not in history: - history["modified"] = [] - self._mapping["history"] = History(history["creators"], - history["created"], - history["modified"]) - elif key == "listofkeyvalue": - if isinstance(listofkeyvalue, ListOfKeyValue): - self._mapping["listofkeyvalue"] = listofkeyvalue - elif isinstance(listofkeyvalue, list): - self._mapping["listofkeyvalue"] = ListOfKeyValue(listofkeyvalue) - else: - raise TypeError("Key value pairs must be passed in a list") - elif key == "sbo": - self._mapping["sbo"] = value - elif key == "annotation": - self._mapping["annotation"] = value + self._annotations[key].append(value) def __delitem__(self, key): - del self._mapping[key] + del self._annotations[key] def __iter__(self): - return iter(self._mapping) + return iter(self._annotations) def __len__(self): - return len(self._mapping) + return len(self._annotations) def __str__(self): - return str(self._mapping) + return str(self._annotations) def __repr__(self): - return '{}'.format(self._mapping) + return '{}'.format(self._annotations) diff --git a/cobra/core/object.py b/cobra/core/object.py index 1a87e60a5..d7c0ebea6 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -22,7 +22,7 @@ def __init__(self, id=None, name=""): self.name = name self.notes = {} - self.annotation = MetaData() + self._annotation = MetaData() # {} @property def id(self): @@ -42,6 +42,14 @@ def id(self, value): def _set_id_with_model(self, value): self._id = value + @property + def annotation(self): + return self._annotation + + @annotation.setter + def annotation(self, annotation): + self._annotation = annotation + def __getstate__(self): """To prevent excessive replication during deepcopy.""" state = self.__dict__.copy() From a4eb840ff599f579f950bbd3cca042deb5abfe81 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Mon, 15 Jun 2020 19:19:39 +0200 Subject: [PATCH 11/76] adding json example --- cobra/core/metadata/cvterm.py | 5 +++ cobra/core/metadata/examples/cvterms.json | 41 +++++++++++++++++++++++ 2 files changed, 46 insertions(+) create mode 100644 cobra/core/metadata/examples/cvterms.json diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index e1b3e78fa..41febb446 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -3,6 +3,11 @@ """ Define the Controlled Vocabulary term class for refering to external resources + + + + + """ from __future__ import absolute_import diff --git a/cobra/core/metadata/examples/cvterms.json b/cobra/core/metadata/examples/cvterms.json new file mode 100644 index 000000000..31e97d321 --- /dev/null +++ b/cobra/core/metadata/examples/cvterms.json @@ -0,0 +1,41 @@ +cvterms = { + "hasPart" : [ + { + "resources" : [ + "https://identifiers.org/uniprot/P69905", + "https://www.uniprot.org/uniprot/P68871", + "https://identifiers.org/chebi/CHEBI:17627", + ], + "isDescribedBy" : [ + { + "resources" : [ + "https://identifiers.org/pubmed/1111111" + ] + }, + { + "resources" : [ + "https://identifiers.org/eco", "000000" + ] + } + ] + }, + { + "resources" : [ + ["https://identifiers.org/uniprot", "P69905"], + ["https://identifiers.org/uniprot", "P68871"], + ["https://identifiers.org/kegg.compound", "C00032"], + ] + }, + ], + + "hasVersion" : [ + { + "resources" : [ + "https://identifiers.org/uniprot/Q9UQM7", + "https://identifiers.org/uniprot", "Q13554"], + ] + "nested_data": [ + ... + ] + } +} From cf38e029b3967f82e9daedde3746d84e709909d6 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Mon, 15 Jun 2020 22:56:29 +0530 Subject: [PATCH 12/76] fixed instance2 --- cobra/core/metadata/examples/cvterms.json | 79 ++++++++++++----------- 1 file changed, 41 insertions(+), 38 deletions(-) diff --git a/cobra/core/metadata/examples/cvterms.json b/cobra/core/metadata/examples/cvterms.json index 31e97d321..4391c4062 100644 --- a/cobra/core/metadata/examples/cvterms.json +++ b/cobra/core/metadata/examples/cvterms.json @@ -1,41 +1,44 @@ -cvterms = { - "hasPart" : [ - { - "resources" : [ - "https://identifiers.org/uniprot/P69905", - "https://www.uniprot.org/uniprot/P68871", - "https://identifiers.org/chebi/CHEBI:17627", - ], - "isDescribedBy" : [ - { - "resources" : [ - "https://identifiers.org/pubmed/1111111" - ] - }, - { - "resources" : [ - "https://identifiers.org/eco", "000000" - ] - } +{ + cvterms : { + "hasPart" : [ + { + "resources" : [ + "https://identifiers.org/uniprot/P69905", + "https://www.uniprot.org/uniprot/P68871", + "https://identifiers.org/chebi/CHEBI:17627", + ], + "isDescribedBy" : [ + { + "resources" : [ + "https://identifiers.org/pubmed/1111111" + ] + }, + { + "resources" : [ + "https://identifiers.org/eco/000000" + ] + } + ] + }, + { + "resources" : [ + "https://identifiers.org/uniprot/P69905", + "https://identifiers.org/uniprot/P68871", + "https://identifiers.org/kegg.compound/C00032", + ] + }, + ], + + "hasVersion" : [ + { + "resources" : [ + "https://identifiers.org/uniprot/Q9UQM7", + "https://identifiers.org/uniprot/Q13554" ] - }, - { - "resources" : [ - ["https://identifiers.org/uniprot", "P69905"], - ["https://identifiers.org/uniprot", "P68871"], - ["https://identifiers.org/kegg.compound", "C00032"], + "nested_data": [ + ... ] - }, - ], - - "hasVersion" : [ - { - "resources" : [ - "https://identifiers.org/uniprot/Q9UQM7", - "https://identifiers.org/uniprot", "Q13554"], - ] - "nested_data": [ - ... - ] - } + } + ] + } } From 7d490a4e580b754d738326b9904b2389939d78a5 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Mon, 15 Jun 2020 20:01:55 +0200 Subject: [PATCH 13/76] work on cvterms --- cobra/core/metadata/cvterm.py | 10 ++--- cobra/core/metadata/examples/cvterms.json | 44 ------------------- .../core/metadata/examples/cvterms_flat.json | 26 +++++++++++ .../metadata/examples/cvterms_nested.json | 30 +++++++++++++ .../{instance.py => metadata_example.py} | 38 ++++++++-------- cobra/core/metadata/examples/test_metadata.py | 18 ++++++++ cobra/core/metadata/metadata.py | 3 ++ cobra/core/object.py | 2 +- 8 files changed, 102 insertions(+), 69 deletions(-) delete mode 100644 cobra/core/metadata/examples/cvterms.json create mode 100644 cobra/core/metadata/examples/cvterms_flat.json create mode 100644 cobra/core/metadata/examples/cvterms_nested.json rename cobra/core/metadata/examples/{instance.py => metadata_example.py} (56%) create mode 100644 cobra/core/metadata/examples/test_metadata.py diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 41febb446..3414a3ff0 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -4,10 +4,6 @@ Define the Controlled Vocabulary term class for refering to external resources - - - - """ from __future__ import absolute_import @@ -45,9 +41,9 @@ class Qualifier(Enum): class CVTerm(object): """ Representation of a single CVTerm.""" - def __init__(self, qualifier: Qualifier=Qualifier.bqb_is, uri: str = None): + def __init__(self, qualifier: Qualifier=Qualifier.bqb_is, resource: str = None): self.qualifier = qualifier - self.uri = uri + self.uri = resource def parse_provider_identifier(self): """Parses provider and term from given identifiers annotation uri. @@ -76,6 +72,7 @@ def parse_provider_identifier(self): return provider, identifier + class CVTerms(object): """Representation of all CVTerms of an object in their dependency structure. """ @@ -111,6 +108,7 @@ def parse_cvterms(data) -> 'CVTerms': raise TypeError("Invalid format for CVTerms: '{}'".format(data)) + class ExternalResources(MutableMapping): """ Class representation of a single set of resources and its nested diff --git a/cobra/core/metadata/examples/cvterms.json b/cobra/core/metadata/examples/cvterms.json deleted file mode 100644 index 4391c4062..000000000 --- a/cobra/core/metadata/examples/cvterms.json +++ /dev/null @@ -1,44 +0,0 @@ -{ - cvterms : { - "hasPart" : [ - { - "resources" : [ - "https://identifiers.org/uniprot/P69905", - "https://www.uniprot.org/uniprot/P68871", - "https://identifiers.org/chebi/CHEBI:17627", - ], - "isDescribedBy" : [ - { - "resources" : [ - "https://identifiers.org/pubmed/1111111" - ] - }, - { - "resources" : [ - "https://identifiers.org/eco/000000" - ] - } - ] - }, - { - "resources" : [ - "https://identifiers.org/uniprot/P69905", - "https://identifiers.org/uniprot/P68871", - "https://identifiers.org/kegg.compound/C00032", - ] - }, - ], - - "hasVersion" : [ - { - "resources" : [ - "https://identifiers.org/uniprot/Q9UQM7", - "https://identifiers.org/uniprot/Q13554" - ] - "nested_data": [ - ... - ] - } - ] - } -} diff --git a/cobra/core/metadata/examples/cvterms_flat.json b/cobra/core/metadata/examples/cvterms_flat.json new file mode 100644 index 000000000..c7cb16b4e --- /dev/null +++ b/cobra/core/metadata/examples/cvterms_flat.json @@ -0,0 +1,26 @@ +{ + "hasVersion": [ + { + "resources": [ + "https://identifiers.org/chebi/CHEBI:17345", + "https://identifiers.org/chebi/CHEBI:17552", + "https://identifiers.org/chebi/CHEBI:17627" + ] + }, + { + "resources": [ + "https://identifiers.org/kegg.compound/C00035", + "https://identifiers.org/kegg.compound/C00044", + "https://identifiers.org/kegg.compound/C00144" + ] + } + ], + "is": [ + { + "resources": [ + "https://identifiers.org/uniprot/Q9UQM7", + "https://identifiers.org/uniprot/Q13554" + ] + } + ] +} diff --git a/cobra/core/metadata/examples/cvterms_nested.json b/cobra/core/metadata/examples/cvterms_nested.json new file mode 100644 index 000000000..179b781a2 --- /dev/null +++ b/cobra/core/metadata/examples/cvterms_nested.json @@ -0,0 +1,30 @@ +{ + "hasPart": [ + { + "resources": [ + "https://identifiers.org/uniprot/P69905", + "https://identifiers.org/uniprot/P68871", + "https://identifiers.org/kegg.compound/C00032" + ] + }, + { + "resources": [ + "https://identifiers.org/uniprot/P69905", + "https://www.uniprot.org/uniprot/P68871", + "https://identifiers.org/chebi/CHEBI:17627" + ], + "isDescribedBy": [ + { + "resources": [ + "https://identifiers.org/pubmed/1111111" + ] + }, + { + "resources": [ + "https://identifiers.org/eco/000000" + ] + } + ] + } + ] +} diff --git a/cobra/core/metadata/examples/instance.py b/cobra/core/metadata/examples/metadata_example.py similarity index 56% rename from cobra/core/metadata/examples/instance.py rename to cobra/core/metadata/examples/metadata_example.py index 5c9904f79..24ae9602b 100644 --- a/cobra/core/metadata/examples/instance.py +++ b/cobra/core/metadata/examples/metadata_example.py @@ -1,34 +1,36 @@ +from pathlib import Path from cobra.core.metadata import * from cobra.core.species import Species import pytest +import json +from pprint import pprint +from cobra.core.metadata.cvterm import CVTerms -def test_annotation(): +def example_metadata(): s = Species() - print(s.annotation) - s.annotation["chebi"] = ["1234", "23423432"] - s.annotation["sbo"] = ["SBO123"] - print(s.annotation) - assert "chebi" in s.annotation - assert "sbo" in s.annotation - assert len(s.annotation) == 2 - for key in ["keys", "items", "values"]: - assert hasattr(s.annotation, key) + for json_example in ["cvterms_flat", "cvterms_nested"]: - # assert 0 == 1 + with open(Path(__file__).parent / f"{json_example}.json", "r") as f_cvterms: + cvterms_data = json.load(f_cvterms) + print("-" * 80) + pprint(cvterms_data) + print("-" * 80) + # FIXME: + cvterms = CVTerms(cvterms_data) + print(cvterms) + meta = MetaData(cvterms=cvterms) + return -def test_metadata(): - s = Species() - - meta = MetaData() # history # keyValuePair # cvterms + # FIXME: update example meta["cvterms"] = { "is": [{"resources": ["http://identifiers.org/chebi/CHEBI:17847"]}]} print(meta["annotation"]) @@ -45,7 +47,7 @@ def test_metadata(): s.annotation = meta -# if __name__ == "__main__": - # example_metadata() + +if __name__ == "__main__": + example_metadata() # example_annotation() -# pass diff --git a/cobra/core/metadata/examples/test_metadata.py b/cobra/core/metadata/examples/test_metadata.py new file mode 100644 index 000000000..e6534446d --- /dev/null +++ b/cobra/core/metadata/examples/test_metadata.py @@ -0,0 +1,18 @@ + +from cobra.core.species import Species + +def test_annotation(): + s = Species() + print(s.annotation) + s.annotation["chebi"] = ["1234", "23423432"] + s.annotation["sbo"] = ["SBO123"] + print(s.annotation) + + assert "chebi" in s.annotation + assert "sbo" in s.annotation + assert len(s.annotation) == 2 + for key in ["keys", "items", "values"]: + assert hasattr(s.annotation, key) + + # assert 0 == 1 + diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index f03ca3f24..b11cb5b96 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -41,6 +41,9 @@ def __init__(self, cvterms: CVTerms = None, history: History = None, # for resources a list of identifiers is stored self._annotations = defaultdict(list) + # def add_cvterm(self): + # self._annotations + def __getitem__(self, key): return self._annotations[key] diff --git a/cobra/core/object.py b/cobra/core/object.py index d7c0ebea6..0faaa2ce5 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -22,7 +22,7 @@ def __init__(self, id=None, name=""): self.name = name self.notes = {} - self._annotation = MetaData() # {} + self._annotation = {} # MetaData() @property def id(self): From 024c980a697657840fae066ce13589e11a45fc8c Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 18 Jun 2020 21:31:36 +0530 Subject: [PATCH 14/76] made backward compatible --- cobra/core/metadata/__init__.py | 2 +- cobra/core/metadata/cvterm.py | 307 +++++++++--------- ...rms_flat.json => cvterms_alternative.json} | 4 +- .../metadata/examples/cvterms_nested.json | 4 +- .../metadata/examples/metadata_example.py | 72 ++-- cobra/core/metadata/examples/test_metadata.py | 24 +- cobra/core/metadata/metadata.py | 62 +++- cobra/core/object.py | 16 +- 8 files changed, 281 insertions(+), 210 deletions(-) rename cobra/core/metadata/examples/{cvterms_flat.json => cvterms_alternative.json} (92%) diff --git a/cobra/core/metadata/__init__.py b/cobra/core/metadata/__init__.py index f464dddd9..b3d843780 100644 --- a/cobra/core/metadata/__init__.py +++ b/cobra/core/metadata/__init__.py @@ -2,7 +2,7 @@ from __future__ import absolute_import -from cobra.core.metadata.cvterm import CVTerm +from cobra.core.metadata.cvterm import CVTerm, CVTerms, Qualifier from cobra.core.metadata.history import History from cobra.core.metadata.keyvaluepair import ListOfKeyValue from cobra.core.metadata.metadata import MetaData diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 3414a3ff0..9a1cce060 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -9,6 +9,7 @@ import re import warnings +from collections import defaultdict from collections.abc import MutableMapping, MutableSequence from enum import Enum @@ -40,10 +41,13 @@ class Qualifier(Enum): class CVTerm(object): - """ Representation of a single CVTerm.""" - def __init__(self, qualifier: Qualifier=Qualifier.bqb_is, resource: str = None): - self.qualifier = qualifier + """Representation of a single CVTerm.""" + def __init__(self, qualifier: Qualifier = Qualifier.bqb_is, resource: str = None): self.uri = resource + if isinstance(qualifier, Qualifier): + self.qualifier = qualifier + else: + raise TypeError("qualifier passed must be an enum Qualifier") def parse_provider_identifier(self): """Parses provider and term from given identifiers annotation uri. @@ -67,46 +71,148 @@ def parse_provider_identifier(self): print("WARNING : %s does not conform to " "'http(s)://identifiers.org/collection/id' or" "'http(s)://identifiers.org/COLLECTION:id, so " - "is not added to annotation dictionary." % uri) + "is not added to annotation dictionary." % self.uri) return None return provider, identifier -class CVTerms(object): - """Representation of all CVTerms of an object in their dependency structure. """ - - def __init__(self, data): - self._cvterms = {} - # FIXME: implement with code below +class CVTerms(MutableMapping): + """ + Representation of all CVTerms of an object in their + dependency structure. + """ - # FIXME: refactor - if not isinstance(cvterm, dict): - raise TypeError("The annotation data must be in a dict form") - else: - for key, value in cvterm.items(): - if not isinstance(key, str): - raise TypeError("the provider must be of type string") + def __init__(self, data: dict = None): + self._cvterms = defaultdict(list) + if data is None: + return + elif isinstance(data, dict): + for key, value in data.items(): + if key not in Qualifier.__members__: + raise TypeError("%s is not an enum Qualifier" % key) if isinstance(value, list): - self._mapping[key] = self.CVList(self.metadata, key, value) - elif isinstance(value, self.CVList): - self._mapping[key] = value + self._cvterms[key] = CVList(value) else: - raise TypeError("the value passed for key '%s' " - "has invalid format" % key) + raise TypeError("The value passed must be of type list: " + "{}".format(value)) + else: + raise TypeError("Invalid format for CVTerms: '{}'".format(data)) @staticmethod def parse_cvterms(data) -> 'CVTerms': """Tries to parse the CVterms.""" - if data is None: - return CVTerms(None) + if data is None or isinstance(data, dict): + return CVTerms(data) elif isinstance(data, CVTerms): return data - elif isinstance(data, dict): - return CVTerms(data) else: raise TypeError("Invalid format for CVTerms: '{}'".format(data)) + def __getitem__(self, key): + return self._cvterms[key] + + def __setitem__(self, key, value): + raise TypeError("The setitem method does not work for CVTerms. " + "Please use 'add_cvterm' method for adding cvterms.") + + def __delitem__(self, key): + del self._cvterms[key] + + def __iter__(self): + return iter(self._cvterms) + + def __len__(self): + return len(self._cvterms) + + def __str__(self): + return str(dict(self._cvterms)) + + def __repr__(self): + return '{}'.format(self._cvterms) + + +class CVList(MutableSequence): + """ + Class representation of all sets of resources and their nested + annotation corresponding to a given qualifier. It have similar + structure like that of a list but has only restricted type of + entries (of type ExternalResources) within it + CVList : [ + { + "resources" : [], + "nested_data" : CVTerm + }, + { + "resources" : [], + "nested_data" : CVTerm + }, + ... + ] + + Parameters + ---------- + cvlist : list + a list containing entries confirming to ExternalResources structure + + """ + def __init__(self, data: list = None): + + self._sequence = list() + if data is None: + data = [] + elif not isinstance(data, list): + raise TypeError("The data passed must be " + "inside a list: '{}'".format(data)) + + for item in data: + if isinstance(item, dict): + self._sequence.append(ExternalResources(item)) + else: + raise TypeError("All items inside CVList must be of type " + "dict: {}".format(item)) + + def __len__(self): + return len(self._sequence) + + def __delitem__(self, index): + del self._sequence[index] + + def insert(self, index, value): + if isinstance(value, ExternalResources): + self._sequence.insert(index, value) + elif isinstance(value, dict): + self._sequence.insert(index, ExternalResources(value)) + else: + raise TypeError("The passed format for setting external" + " resources is invalid.") + + def append(self, value): + if isinstance(value, ExternalResources): + self._sequence.append(value) + elif isinstance(value, dict): + self._sequence.append(ExternalResources(value)) + else: + raise TypeError("The passed format for setting external" + " resources is invalid.") + + def __setitem__(self, index, value): + if isinstance(value, ExternalResources): + self._sequence[index] = value + elif isinstance(value, dict): + self._sequence[index] = ExternalResources(value) + else: + raise TypeError("The passed format for setting external" + " resources is invalid.") + + def __getitem__(self, index): + return self._sequence[index] + + def __str__(self): + return str(self._sequence) + + def __repr__(self): + return '{}'.format(self._sequence) class ExternalResources(MutableMapping): @@ -121,7 +227,7 @@ class ExternalResources(MutableMapping): A dictionary containing the resources and nested annotation { "resources" : [], - "nested_data" : CVTerm + "nested_data" : CVTerms } Allowed Keys @@ -133,57 +239,38 @@ class ExternalResources(MutableMapping): """ + ANNOTATION_KEYS = ['resources', 'nested_data'] - - - ANNOTATION_KEYS = ['resources', 'nested_data', 'qualifier_type'] - QUALIFIER_RELATION = ['MODEL', 'BIOLOGICAL', 'UNKNOWN'] - - def __init__(self, metadata=None, qualifier_key=None, data=None): + def __init__(self, data=None): if data is None: data = {} - if qualifier_key is None: - self.qualifier_key = "is" - elif not isinstance(qualifier_key, str): - raise TypeError("The qualifier key passed must be of type string") - else: - self.qualifier_key = qualifier_key self._mapping = dict() - self.metadata = metadata if not isinstance(data, dict): raise TypeError("The value passed must be of type dict.") for key, value in data.items(): - if key not in self.ANNOTATION_KEYS: - raise ValueError("Key '%s' is not allowed. Only " - "allowed keys are 'resources', " - "'nested_data'." % key) if key == 'resources': if not isinstance(value, list): raise TypeError("Resources must be put in a list") self._mapping[key] = value - for items in value: - self.set_annotation(items) elif key == 'nested_data': if isinstance(value, CVTerm): self._mapping[key] = value elif isinstance(value, dict): - self._mapping[key] = CVTerm(value) + self._mapping[key] = CVTerms(value) else: raise TypeError("The nested data structure does " "not have valid CVTerm format") - elif key == "qualifier_type": - if not isinstance(value, int): - raise TypeError("The value passed for qualifier type " - "must be an integer") - if value == 0 or value == 1: - self._mapping[key] = self.QUALIFIER_RELATION[value] - else: - self._mapping[key] = self.QUALIFIER_RELATION[2] + elif key in Qualifier.__members__: + self._mapping['nested_data'] = CVTerms({key: value}) + else: + raise ValueError("Key '%s' is not allowed. Only " + "allowed keys are 'resources', " + "'nested_data'." % key) def __getitem__(self, key): if key not in self.ANNOTATION_KEYS: raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'qualifier_type', 'resources', " + "keys are : 'resources', " "'nested_data'" % key) return self._mapping[key] @@ -191,31 +278,23 @@ def __setitem__(self, key, value): """Restricting the keys and values that can be set. Only allowed keys are 'resources' and 'nested_data' """ - if key not in self.ANNOTATION_KEYS: - raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'qualifier_type', 'resources', " - "'nested_data'" % key) if key == 'resources': if not isinstance(value, list): raise TypeError("Resources must be put in a list") self._mapping[key] = value - for items in value: - set_annotation(items) elif key == 'nested_data': if isinstance(value, CVTerm): self._mapping[key] = value elif isinstance(value, dict): - self._mapping[key] = CVTerm(value) + self._mapping[key] = CVTerms(value) else: raise TypeError("The value passed has invalid format.") - elif key == "qualifier_type": - if not isinstance(value, int): - raise TypeError("The value passed for qualifier type " - "must be an integer") - if value == 0 or value == 1: - self._mapping[key] = self.QUALIFIER_RELATION[value] - else: - self._mapping[key] = self.QUALIFIER_RELATION[2] + elif key in Qualifier.__members__: + self._mapping['nested_data'] = CVTerms({key: value}) + else: + raise ValueError("Key '%s' is not allowed. Only " + "allowed keys are 'resources', " + "'nested_data'." % key) def __delitem__(self, key): del self._mapping[key] @@ -242,89 +321,3 @@ def set_annotation(self, resource=None): else: provider, identifier = data self.metadata["annotation"][provider].append((self.qualifier_key, identifier)) - - - -class CVList(MutableSequence): - """ - Class representation of all sets of resources and their nested - annotation corresponding to a given qualifier. It have similar - structure like that of a list but has only restricted type of - entries (of type ExternalResources) within it - - Parameters - ---------- - cvlist : list - a list containing entries confirming to ExternalResources structure - - """ - def __init__(self, metadata=None, qualifier_key=None, cvlist=None): - if cvlist is None: - cvlist = [] - if qualifier_key is None: - self._qualifier_key = "is" - elif not isinstance(qualifier_key, str): - raise ("The qualifier key passed must be of type string") - else: - self._qualifier_key = qualifier_key - self._sequence = list() - self.metadata = metadata - if not isinstance(cvlist, list): - raise TypeError("The resources passed must be inside a list") - for item in cvlist: - if isinstance(item, CVTerm.ExternalResources): - self._sequence.append(item) - elif isinstance(item, dict): - self._sequence.append(CVTerm.ExternalResources(self.metadata, self._qualifier_key, item)) - else: - raise TypeError("All items must confirm to " - "ExternalResources structure") - - def __len__(self): - return len(self._sequence) - - def __delitem__(self, index): - del self._sequence[index] - - def insert(self, index, value): - if isinstance(value, CVTerm.ExternalResources): - self._sequence.insert(index, value) - elif isinstance(value, dict): - self._sequence.insert(index, CVTerm.ExternalResources(self.metadata, self._qualifier_key, value)) - else: - raise TypeError("The passed format for setting external" - " resources is invalid.") - - def append(self, value): - if isinstance(value, CVTerm.ExternalResources): - self._sequence.append(value) - elif isinstance(value, dict): - self._sequence.append(CVTerm.ExternalResources(self.metadata, self._qualifier_key, value)) - else: - raise TypeError("The passed format for setting external" - " resources is invalid.") - - def __setitem__(self, index, value): - if isinstance(value, CVTerm.ExternalResources): - self._sequence[index] = value - elif isinstance(value, dict): - self._sequence[index] = CVTerm.ExternalResources(self.metadata, self._qualifier_key, value) - else: - raise TypeError("The passed format for setting external" - " resources is invalid.") - - def __getitem__(self, index): - return self._sequence[index] - - def __str__(self): - return str(self._sequence) - - def __repr__(self): - return '{}'.format(self._sequence) - - - - - - - diff --git a/cobra/core/metadata/examples/cvterms_flat.json b/cobra/core/metadata/examples/cvterms_alternative.json similarity index 92% rename from cobra/core/metadata/examples/cvterms_flat.json rename to cobra/core/metadata/examples/cvterms_alternative.json index c7cb16b4e..c6a154083 100644 --- a/cobra/core/metadata/examples/cvterms_flat.json +++ b/cobra/core/metadata/examples/cvterms_alternative.json @@ -1,5 +1,5 @@ { - "hasVersion": [ + "bqb_hasVersion": [ { "resources": [ "https://identifiers.org/chebi/CHEBI:17345", @@ -15,7 +15,7 @@ ] } ], - "is": [ + "bqb_isDescribedBy": [ { "resources": [ "https://identifiers.org/uniprot/Q9UQM7", diff --git a/cobra/core/metadata/examples/cvterms_nested.json b/cobra/core/metadata/examples/cvterms_nested.json index 179b781a2..ba62ee764 100644 --- a/cobra/core/metadata/examples/cvterms_nested.json +++ b/cobra/core/metadata/examples/cvterms_nested.json @@ -1,5 +1,5 @@ { - "hasPart": [ + "bqb_hasPart": [ { "resources": [ "https://identifiers.org/uniprot/P69905", @@ -13,7 +13,7 @@ "https://www.uniprot.org/uniprot/P68871", "https://identifiers.org/chebi/CHEBI:17627" ], - "isDescribedBy": [ + "bqb_isDescribedBy": [ { "resources": [ "https://identifiers.org/pubmed/1111111" diff --git a/cobra/core/metadata/examples/metadata_example.py b/cobra/core/metadata/examples/metadata_example.py index 24ae9602b..3e5b90e51 100644 --- a/cobra/core/metadata/examples/metadata_example.py +++ b/cobra/core/metadata/examples/metadata_example.py @@ -10,18 +10,49 @@ def example_metadata(): s = Species() - for json_example in ["cvterms_flat", "cvterms_nested"]: + for json_example in ["cvterms_alternative", "cvterms_nested"]: with open(Path(__file__).parent / f"{json_example}.json", "r") as f_cvterms: cvterms_data = json.load(f_cvterms) print("-" * 80) + print("{} Annotation: ".format(json_example)) pprint(cvterms_data) + + + # s.annotation = cvterms_data + # print("Using species: ") + # print("Direct annotation:") + # print(s.annotation) + # print("CVTerms") + # pprint(s.annotation.cvterms) + + # print("Using CVTerm:") + # cvterms = CVTerms(cvterms_data) + # pprint(dict(cvterms), width=1) + + print("Reading using Metadata Class:\n") + meta = MetaData(cvterms_data) + print("Printing the direct annotation\n") + print(meta,"\n") + print("Printing the collection of cvterms\n") + print(meta.cvterms,"\n") + print("adding new valid cvterm: {}\n".format("http://identifiers.org/chebi/CHEBI:12newchebiterm")) + cvt = CVTerm(Qualifier["bqb_hasPart"], "http://identifiers.org/chebi/CHEBI:12newchebiterm") + meta.add_cvterm(cvt, 0) + print("Printing the direct annotation\n") + print(meta,"\n") + print("Printing the collection of cvterms\n") + print(meta.cvterms,"\n") + + cvt2 = CVTerm(Qualifier["bqb_hasPart"], "http://notidentifiers.org/uniprot/newuniport") + meta.add_cvterm(cvt2, 0) + print("Printing the direct annotation\n") + print(meta,"\n") + print("Printing the collection of cvterms\n") + print(meta.cvterms,"\n") + cvt2 = CVTerm(Qualifier["bqb_hasPart"], "http://notidentifiers.org/uniprot/newuniport") print("-" * 80) - # FIXME: - cvterms = CVTerms(cvterms_data) - print(cvterms) - meta = MetaData(cvterms=cvterms) return @@ -31,21 +62,22 @@ def example_metadata(): # cvterms # FIXME: update example - meta["cvterms"] = { - "is": [{"resources": ["http://identifiers.org/chebi/CHEBI:17847"]}]} - print(meta["annotation"]) - print(meta["annotation"]["chebi"]) - meta["cvterms"]["isDescribedBy"] = [{"resources": [ - "https://identifiers.org/pubmed/1111111", - "https://identifiers.org/pubmed/111321"]}] - meta["cvterms"]["is"].append({"resources": [ - "https://identifiers.org/pubmed/1111111", - "https://identifiers.org/pubmed/111321"]}) - print(meta["annotation"]) - meta["cvterms"]["is"].append( - {"resources": ["https://someotherurl.org/pubmed/1111111"]}) - - s.annotation = meta + + # meta["cvterms"] = { + # "is": [{"resources": ["http://identifiers.org/chebi/CHEBI:17847"]}]} + # print(meta["annotation"]) + # print(meta["annotation"]["chebi"]) + # meta["cvterms"]["isDescribedBy"] = [{"resources": [ + # "https://identifiers.org/pubmed/1111111", + # "https://identifiers.org/pubmed/111321"]}] + # meta["cvterms"]["is"].append({"resources": [ + # "https://identifiers.org/pubmed/1111111", + # "https://identifiers.org/pubmed/111321"]}) + # print(meta["annotation"]) + # meta["cvterms"]["is"].append( + # {"resources": ["https://someotherurl.org/pubmed/1111111"]}) + # + # s.annotation = meta if __name__ == "__main__": diff --git a/cobra/core/metadata/examples/test_metadata.py b/cobra/core/metadata/examples/test_metadata.py index e6534446d..3d9e22793 100644 --- a/cobra/core/metadata/examples/test_metadata.py +++ b/cobra/core/metadata/examples/test_metadata.py @@ -2,17 +2,19 @@ from cobra.core.species import Species def test_annotation(): - s = Species() - print(s.annotation) - s.annotation["chebi"] = ["1234", "23423432"] - s.annotation["sbo"] = ["SBO123"] - print(s.annotation) +import cobra +from cobra.core.species import Species +from cobra.core.metadata import * +s = Species() +print(s.annotation) +s.annotation["chebi"] = ["1234", "23423432"] +s.annotation["sbo"] = "SBO123" +print(s.annotation) - assert "chebi" in s.annotation - assert "sbo" in s.annotation - assert len(s.annotation) == 2 - for key in ["keys", "items", "values"]: - assert hasattr(s.annotation, key) +assert "chebi" in s.annotation +assert "sbo" in s.annotation +assert len(s.annotation) == 3 +for key in ["keys", "items", "values"]: + assert hasattr(s.annotation, key) # assert 0 == 1 - diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index b11cb5b96..c3b7db4be 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -5,7 +5,7 @@ from collections import defaultdict from collections.abc import MutableMapping -from cobra.core.metadata.cvterm import CVTerms, CVTerm +from cobra.core.metadata.cvterm import CVTerms, CVTerm, Qualifier from cobra.core.metadata.history import History from cobra.core.metadata.keyvaluepair import ListOfKeyValue, KeyValueDict @@ -32,17 +32,61 @@ class MetaData(MutableMapping): """ def __init__(self, cvterms: CVTerms = None, history: History = None, keyValueDict: KeyValueDict = None): + # internal dictionary of annotations for backwards compatibility + # for resources a list of identifiers is stored + self._annotations = defaultdict(list) - self.cvterms = CVTerms.parse_cvterms(cvterms) + self._cvterms = CVTerms() + self.add_cvterms(cvterms) self.history = History.parse_history(history) self.keyValueDict = KeyValueDict.parse_keyValueDict(keyValueDict) - # internal dictionary of annotations for backwards compatibility - # for resources a list of identifiers is stored + def add_cvterm(self, cvterm, index): + if isinstance(cvterm, CVTerm): + qual = str(cvterm.qualifier) + qual = qual[10:] if qual.startswith('Qualifier.') else qual + data = cvterm.parse_provider_identifier() + if data is not None: + provider, identifier = data + self._annotations[provider].append(identifier) + else: + raise TypeError("The CVTerm passed must be a CVTerm object: {}".format(cvterm)) + + if index < len(self._cvterms[qual]): + self._cvterms[qual][index]["resources"].append(cvterm.uri) + elif index == len(self._cvterms[qual]): + self._cvterms[qual].append({"resources":[cvterm.uri]}) + else: + raise UnboundLocalError("The index is out of bound: {}".format(index)) + + def add_cvterms(self, cvterms: CVTerms = None): + if cvterms is None: + return + elif isinstance(cvterms, dict) or isinstance(cvterms, CVTerm): + parsed_cvterms = CVTerms.parse_cvterms(cvterms) + for key, value in parsed_cvterms.items(): + offset = len(self.cvterms[key]) + for index in range(len(value)): + ex_res_list = value[index] + res_list = ex_res_list["resources"] + for uri in res_list: + cvterm = CVTerm(Qualifier[key], uri) + self.add_cvterm(cvterm, index+offset) + if "nested_data" in ex_res_list: + self._cvterms[key][index+offset]["nested_data"] = ex_res_list["nested_data"] + else: + raise TypeError("The value passed must be of " + "type CVTerms: {}".format(cvterms)) + + @property + def cvterms(self): + return self._cvterms + + @cvterms.setter + def cvterms(self, value): + self._cvterms = CVTerms() self._annotations = defaultdict(list) - - # def add_cvterm(self): - # self._annotations + self.add_cvterms(value) def __getitem__(self, key): return self._annotations[key] @@ -60,7 +104,7 @@ def __len__(self): return len(self._annotations) def __str__(self): - return str(self._annotations) + return str(dict(self._annotations)) def __repr__(self): - return '{}'.format(self._annotations) + return '{}'.format(dict(self._annotations)) diff --git a/cobra/core/object.py b/cobra/core/object.py index 0faaa2ce5..f02a44529 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -22,7 +22,7 @@ def __init__(self, id=None, name=""): self.name = name self.notes = {} - self._annotation = {} # MetaData() + self.annotation = MetaData() @property def id(self): @@ -42,13 +42,13 @@ def id(self, value): def _set_id_with_model(self, value): self._id = value - @property - def annotation(self): - return self._annotation - - @annotation.setter - def annotation(self, annotation): - self._annotation = annotation + # @property + # def annotation(self): + # return self._annotation + # + # @annotation.setter + # def annotation(self, annotation): + # self._annotation = annotation def __getstate__(self): """To prevent excessive replication during deepcopy.""" From ff440fbd3194e0cb35baf9428cee2206cc2305f4 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 18 Jun 2020 18:32:23 +0200 Subject: [PATCH 15/76] code review metadata --- cobra/core/metadata/cvterm.py | 43 +++++++++++++++++++++++ cobra/core/metadata/metadata.py | 62 ++++++++++----------------------- 2 files changed, 61 insertions(+), 44 deletions(-) diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 9a1cce060..818614556 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -77,13 +77,18 @@ def parse_provider_identifier(self): return provider, identifier +# FIXME: this is probably not a dictionary class CVTerms(MutableMapping): """ Representation of all CVTerms of an object in their dependency structure. """ + # add property: annotations + def __init__(self, data: dict = None): + self._annotations = defaultdict(list) + self._cvterms = defaultdict(list) if data is None: return @@ -109,6 +114,44 @@ def parse_cvterms(data) -> 'CVTerms': else: raise TypeError("Invalid format for CVTerms: '{}'".format(data)) + def add_cvterm(self, cvterm, index): + if isinstance(cvterm, CVTerm): + qual = str(cvterm.qualifier) + qual = qual[10:] if qual.startswith('Qualifier.') else qual + data = cvterm.parse_provider_identifier() + if data is not None: + provider, identifier = data + self._annotations[provider].append(identifier) + else: + raise TypeError("The CVTerm passed must be a CVTerm object: {}".format(cvterm)) + + if index < len(self[qual]): + self[qual][index]["resources"].append(cvterm.uri) + elif index == len(self[qual]): + self[qual].append({"resources":[cvterm.uri]}) + else: + raise UnboundLocalError("The index is out of bound: {}".format(index)) + + def add_cvterms(self, cvterms: 'CVTerms' = None): + if cvterms is None: + return + elif isinstance(cvterms, dict) or isinstance(cvterms, CVTerm): + parsed_cvterms = CVTerms.parse_cvterms(cvterms) + for key, value in parsed_cvterms.items(): + # FIXME: this is probably broken now + offset = len(self[key]) + for index in range(len(value)): + ex_res_list = value[index] + res_list = ex_res_list["resources"] # FIXME: change to dot syntax + for uri in res_list: + cvterm = CVTerm(Qualifier[key], uri) + self.add_cvterm(cvterm, index+offset) + if "nested_data" in ex_res_list: + self[key][index+offset]["nested_data"] = ex_res_list["nested_data"] # FIXME: change to dot syntax + else: + raise TypeError("The value passed must be of " + "type CVTerms: {}".format(cvterms)) + def __getitem__(self, key): return self._cvterms[key] diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index c3b7db4be..d0c05f957 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -34,49 +34,17 @@ def __init__(self, cvterms: CVTerms = None, history: History = None, keyValueDict: KeyValueDict = None): # internal dictionary of annotations for backwards compatibility # for resources a list of identifiers is stored - self._annotations = defaultdict(list) self._cvterms = CVTerms() - self.add_cvterms(cvterms) + self.add_cvterms(cvterms) # FIXME: unnecessary -> CVTerms(cvterms) self.history = History.parse_history(history) self.keyValueDict = KeyValueDict.parse_keyValueDict(keyValueDict) - def add_cvterm(self, cvterm, index): - if isinstance(cvterm, CVTerm): - qual = str(cvterm.qualifier) - qual = qual[10:] if qual.startswith('Qualifier.') else qual - data = cvterm.parse_provider_identifier() - if data is not None: - provider, identifier = data - self._annotations[provider].append(identifier) - else: - raise TypeError("The CVTerm passed must be a CVTerm object: {}".format(cvterm)) - - if index < len(self._cvterms[qual]): - self._cvterms[qual][index]["resources"].append(cvterm.uri) - elif index == len(self._cvterms[qual]): - self._cvterms[qual].append({"resources":[cvterm.uri]}) - else: - raise UnboundLocalError("The index is out of bound: {}".format(index)) + def add_cvterm(self, cvterm, index: int = 0): + self._cvterms.add_cvterm(cvterm=cvterm, index=index) def add_cvterms(self, cvterms: CVTerms = None): - if cvterms is None: - return - elif isinstance(cvterms, dict) or isinstance(cvterms, CVTerm): - parsed_cvterms = CVTerms.parse_cvterms(cvterms) - for key, value in parsed_cvterms.items(): - offset = len(self.cvterms[key]) - for index in range(len(value)): - ex_res_list = value[index] - res_list = ex_res_list["resources"] - for uri in res_list: - cvterm = CVTerm(Qualifier[key], uri) - self.add_cvterm(cvterm, index+offset) - if "nested_data" in ex_res_list: - self._cvterms[key][index+offset]["nested_data"] = ex_res_list["nested_data"] - else: - raise TypeError("The value passed must be of " - "type CVTerms: {}".format(cvterms)) + self._cvterms.add_cvterms(cvterms=cvterms) @property def cvterms(self): @@ -85,26 +53,32 @@ def cvterms(self): @cvterms.setter def cvterms(self, value): self._cvterms = CVTerms() - self._annotations = defaultdict(list) + + # synchronize the annotation dictionary + self.cvterms._annotations = defaultdict(list) self.add_cvterms(value) + @property + def annotations(self): + return self.cvterms._annotations + def __getitem__(self, key): - return self._annotations[key] + return self.annotations[key] def __setitem__(self, key, value): - self._annotations[key].append(value) + self.annotations[key].append(value) def __delitem__(self, key): - del self._annotations[key] + del self.annotations[key] def __iter__(self): - return iter(self._annotations) + return iter(self.annotations) def __len__(self): - return len(self._annotations) + return len(self.annotations) def __str__(self): - return str(dict(self._annotations)) + return str(dict(self.annotations)) def __repr__(self): - return '{}'.format(dict(self._annotations)) + return '{}'.format(dict(self.annotations)) From e4ad484ce58dfbcb94cc2441ea369d9622e77d93 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Mon, 22 Jun 2020 00:48:58 +0530 Subject: [PATCH 16/76] cleaned the metadata class by putting code in respective classes --- cobra/core/metadata/cvterm.py | 122 ++++---- cobra/core/metadata/history.py | 444 +++++++++++++--------------- cobra/core/metadata/keyvaluepair.py | 208 ++++++------- cobra/core/metadata/metadata.py | 26 +- cobra/core/object.py | 8 - 5 files changed, 372 insertions(+), 436 deletions(-) diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 818614556..cbf65f4ff 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -42,7 +42,7 @@ class Qualifier(Enum): class CVTerm(object): """Representation of a single CVTerm.""" - def __init__(self, qualifier: Qualifier = Qualifier.bqb_is, resource: str = None): + def __init__(self, qualifier: 'Qualifier' = Qualifier.bqb_is, resource: 'str' = None): self.uri = resource if isinstance(qualifier, Qualifier): self.qualifier = qualifier @@ -84,12 +84,10 @@ class CVTerms(MutableMapping): dependency structure. """ - # add property: annotations - - def __init__(self, data: dict = None): + def __init__(self, data: 'dict' = None): self._annotations = defaultdict(list) - self._cvterms = defaultdict(list) + self._cvterms = defaultdict(CVList) if data is None: return elif isinstance(data, dict): @@ -126,7 +124,7 @@ def add_cvterm(self, cvterm, index): raise TypeError("The CVTerm passed must be a CVTerm object: {}".format(cvterm)) if index < len(self[qual]): - self[qual][index]["resources"].append(cvterm.uri) + self[qual][index].resources.append(cvterm.uri) elif index == len(self[qual]): self[qual].append({"resources":[cvterm.uri]}) else: @@ -135,23 +133,33 @@ def add_cvterm(self, cvterm, index): def add_cvterms(self, cvterms: 'CVTerms' = None): if cvterms is None: return - elif isinstance(cvterms, dict) or isinstance(cvterms, CVTerm): + elif isinstance(cvterms, dict) or isinstance(cvterms, CVTerms): parsed_cvterms = CVTerms.parse_cvterms(cvterms) for key, value in parsed_cvterms.items(): - # FIXME: this is probably broken now + offset = len(self[key]) for index in range(len(value)): - ex_res_list = value[index] - res_list = ex_res_list["resources"] # FIXME: change to dot syntax + external_res = value[index] + res_list = external_res.resources for uri in res_list: cvterm = CVTerm(Qualifier[key], uri) self.add_cvterm(cvterm, index+offset) - if "nested_data" in ex_res_list: - self[key][index+offset]["nested_data"] = ex_res_list["nested_data"] # FIXME: change to dot syntax + if external_res.nested_data is not None: + self[key][index+offset].nested_data = external_res.nested_data # FIXME: change to dot syntax else: raise TypeError("The value passed must be of " "type CVTerms: {}".format(cvterms)) + @property + def annotations(self): + return getattr(self, "_annotations", defaultdict(list)) + + @annotations.setter + def annotations(self, value): + raise ValueError("The setting of annotation in this way " + "is not allowed. Either use annotation.add_cvterm()" + " or annotation.add_cvterms() to add resources.") + def __getitem__(self, key): return self._cvterms[key] @@ -199,7 +207,7 @@ class CVList(MutableSequence): a list containing entries confirming to ExternalResources structure """ - def __init__(self, data: list = None): + def __init__(self, data: 'list' = None): self._sequence = list() if data is None: @@ -258,7 +266,7 @@ def __repr__(self): return '{}'.format(self._sequence) -class ExternalResources(MutableMapping): +class ExternalResources(object): """ Class representation of a single set of resources and its nested annotation. Its a special type of dict with restricted keys and @@ -282,85 +290,59 @@ class ExternalResources(MutableMapping): """ - ANNOTATION_KEYS = ['resources', 'nested_data'] - def __init__(self, data=None): if data is None: data = {} - self._mapping = dict() if not isinstance(data, dict): raise TypeError("The value passed must be of type dict.") for key, value in data.items(): if key == 'resources': - if not isinstance(value, list): - raise TypeError("Resources must be put in a list") - self._mapping[key] = value + if not isinstance(data["resources"], list): + raise TypeError("Resources must be wrapped in a list: {}".format(data["resources"])) + else: + self._resources = data["resources"] elif key == 'nested_data': if isinstance(value, CVTerm): - self._mapping[key] = value + self._nested_data = value elif isinstance(value, dict): - self._mapping[key] = CVTerms(value) + self._nested_data = CVTerms(value) else: raise TypeError("The nested data structure does " - "not have valid CVTerm format") + "not have valid CVTerm format: {}".format(value)) elif key in Qualifier.__members__: - self._mapping['nested_data'] = CVTerms({key: value}) + self._nested_data = CVTerms({key: value}) else: raise ValueError("Key '%s' is not allowed. Only " "allowed keys are 'resources', " "'nested_data'." % key) - def __getitem__(self, key): - if key not in self.ANNOTATION_KEYS: - raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'resources', " - "'nested_data'" % key) - return self._mapping[key] + @property + def resources(self): + return getattr(self, "_resources", None) - def __setitem__(self, key, value): - """Restricting the keys and values that can be set. - Only allowed keys are 'resources' and 'nested_data' - """ - if key == 'resources': - if not isinstance(value, list): - raise TypeError("Resources must be put in a list") - self._mapping[key] = value - elif key == 'nested_data': - if isinstance(value, CVTerm): - self._mapping[key] = value - elif isinstance(value, dict): - self._mapping[key] = CVTerms(value) - else: - raise TypeError("The value passed has invalid format.") - elif key in Qualifier.__members__: - self._mapping['nested_data'] = CVTerms({key: value}) + @resources.setter + def resources(self, value): + if not isinstance(value, list): + raise TypeError("The resources must be wrapped inside a list: {}".format(value)) else: - raise ValueError("Key '%s' is not allowed. Only " - "allowed keys are 'resources', " - "'nested_data'." % key) + self._resources = value - def __delitem__(self, key): - del self._mapping[key] + @property + def nested_data(self): + return getattr(self, "_nested_data", None) - def __iter__(self): - return iter(self._mapping) - - def __len__(self): - return len(self._mapping) + @nested_data.setter + def nested_data(self, value): + if isinstance(value, CVTerms): + self._nested_data = value + elif isinstance(value, dict): + self._nested_data = CVTerms(value) + else: + raise TypeError("The nested data structure does " + "not have valid CVTerm format: {}".format(value)) def __str__(self): - return str(self._mapping) + return str({"resources": self._resources}) def __repr__(self): - return '{}'.format(self._mapping) - - def set_annotation(self, resource=None): - if resource is None: - return - else: - data = self._parse_annotation_info(resource) - if data is None: - return - else: - provider, identifier = data - self.metadata["annotation"][provider].append((self.qualifier_key, identifier)) + return str({"resources": self._resources}) diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index 0782d07d0..fb2fb5c36 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -6,12 +6,11 @@ from collections.abc import MutableMapping, MutableSequence -# The possible keys inside creator dict -CREATOR_KEYS = ["first_name", "last_name", "email", "organization_name"] - - def validateDate(date_text): """Validate if the date format is of type w3cdtf ISO 8601""" + if not isinstance(date_text, str): + raise TypeError("The date passed must be of type string: {}".format(date_text)) + try: datetime.datetime.strptime(date_text, '%Y-%m-%dT%H:%M:%S%z') except ValueError as e: @@ -19,11 +18,10 @@ def validateDate(date_text): return True -class History(MutableMapping): +class History(object): """ Class representation of history of a given component i.e. creator, - created date and modification dates. It is basically an extended - dictionary with some restrictions + created date and modification dates. Parameters ---------- @@ -35,9 +33,9 @@ class History(MutableMapping): modified : list A list of dates about the component modification - Allowed Keys + Attributes ---------- - creator : dict + creator :Creators A dictionary containong details of creator's name, email and organisation name created : string @@ -47,76 +45,16 @@ class History(MutableMapping): """ - VALID_KEYS = ["creators", "created", "modified"] - - def __init__(self, creators=None, created=None, modified=None): - if creators is None: - creators = [] - if modified is None: - modified = [] - self._mapping = dict() - self._mapping["creators"] = self.ListOfCreators(creators) - if isinstance(created, str): - validateDate(created) - self._mapping["created"] = created - elif created is None: - self._mapping["created"] = None + def __init__(self, creators: 'ListOfCreators' = None, created: 'str' = None, + modified: 'ModifiedHistory' = None): + self._creators = ListOfCreators(creators) + self._modified = ModifiedHistory(modified) + if created is None: + self._created = None else: - raise TypeError('Only None and string types are possible for ' - '"created" date attribute') - self._mapping["modified"] = self.ModifiedHistory(modified) - - def __getitem__(self, key): - if key not in self.VALID_KEYS: - raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'creators', 'created', 'modified'" - % key) - return self._mapping[key] - - def __setitem__(self, key, value): - """Restricting the keys and values that can be set. - Only allowed keys are : 'id', 'name', 'key', 'value', 'uri'' - """ - if key not in self.VALID_KEYS: - raise ValueError("Key %s is not allowed. Only allowed" - " keys are : 'id', 'name', 'key'," - " 'value', 'uri'" % key) - if key == "creators": - if isinstance(value, self.ListOfCreators): - self._mapping[key] = value - elif isinstance(value, list): - self._mapping[key] = self.ListOfCreators(value) - else: - raise TypeError("The passed format for creators is invalid") - elif key == "created": - if not isinstance(value, str): - raise TypeError("The date passed must be a string") - else: - validateDate(value) - self._mapping[key] = value - elif key == "modified": - if isinstance(value, self.ModifiedHistory): - self._mapping[key] = value - elif isinstance(value, list): - self._mapping[key] = self.ModifiedHistory(value) - else: - raise TypeError("The passed format for modification" - " history is invalid") - - def __delitem__(self, key): - del self._mapping[key] - - def __iter__(self): - return iter(self._mapping) - - def __len__(self): - return len(self._mapping) - - def __str__(self): - return str(self._mapping) + validateDate(created) + self._created = created - def __repr__(self): - return '{}'.format(self._mapping) @staticmethod def parse_history(data) -> 'History': @@ -132,181 +70,197 @@ def parse_history(data) -> 'History': else: raise TypeError("Invalid format for History: '{}'".format(data)) + @property + def created(self): + return getattr(self, "_created", None) + + @created.setter + def created(self, value): + validateDate(created) + self._created = created + + @property + def creators(self): + return getattr(self, "_creators", []) + + @creators.setter + def creators(self, value): + self._creators = ListOfCreators(value) + + @property + def modified(self): + return getattr(self, "_modified", []) - class ListOfCreators(MutableSequence): - """A list extension to store each creator's info - - Parameters - ---------- - creators : list containing info about creators - """ - - def __init__(self, creators=None): - if creators is None: - creators = [] - self._sequence = list() - if not isinstance(creators, list): - raise TypeError("The data passed for creators must be " - "inside a list") - else: - for item in creators: - if isinstance(item, History.Creator): - self._sequence.append(item) - elif isinstance(item, dict): - self._sequence.append(History.Creator(item)) - else: - raise TypeError("The data passed for creator " - "indexed %s has invalid format" - % creators.index(item, 0, - len(creators))) - - def __len__(self): - return len(self._sequence) - - def __delitem__(self, index): - del self._sequence[index] - - def insert(self, index, value): - if isinstance(value, History.Creator): - self._sequence.insert(index, value) - elif isinstance(value, dict): - self._sequence.insert(index, History.Creator(value)) - else: - raise TypeError("The data passed has invalid format") - - def append(self, value): - if isinstance(value, History.Creator): - self._sequence.append(value) - elif isinstance(value, dict): - self._sequence.append(History.Creator(value)) - else: - raise TypeError("The data passed has invalid format") - - def __setitem__(self, index, value): - if isinstance(value, History.Creator): - self._sequence[index] = value - elif isinstance(value, dict): - self._sequence[index] = History.Creator(value) - else: - raise TypeError("The data passed has invalid format") - - def __getitem__(self, index): - return self._sequence[index] - - def __str__(self): - return str(self._sequence) - - def __repr__(self): - return '{}'.format(self._sequence) - - class Creator(MutableMapping): - """A dictionary extension to store basic info of this component - creator - - Parameters - ---------- - creator_dict : dict containing info about creator - { - "first_name" : "abc", - "last_name" : "abc", - "email" : "abc", - "organization_name" : "abc" - } - """ - - def __init__(self, creator_dict=None): - if creator_dict is None: - creator_dict = {} - self._mapping = dict() - if not isinstance(creator_dict, dict): - raise TypeError("The value passed for creator must " - "be of type dict.") - for key in CREATOR_KEYS: - if key not in creator_dict: - self._mapping[key] = None + @modified.setter + def modified(self, value): + self._modified = ModifiedHistory(value) + + def __str__(self): + return str({"creators": self.creators, "created": self.created, + "modified": self.modified}) + + def __repr__(self): + return str({"creators": self.created, "created": self.created, + "modified": self.modified}) + + +class ListOfCreators(MutableSequence): + """A list extension to store each creator's info + + Parameters + ---------- + creators : list containing info about creators + """ + + def __init__(self, creators=None): + if creators is None: + creators = [] + self._sequence = list() + if not isinstance(creators, list): + raise TypeError("The data passed for creators must be " + "inside a list") + else: + for item in creators: + if isinstance(item, Creator): + self._sequence.append(item) + elif isinstance(item, dict): + self._sequence.append(Creator(item)) else: - if not isinstance(creator_dict[key], str): - raise TypeError("All the values passed must " - "be of type string.") - else: - self._mapping[key] = creator_dict[key] - - def __getitem__(self, key): - if key not in CREATOR_KEYS: - raise ValueError("Key %s is not allowed. only allowed " - "keys are 'first_name', 'last_name', " - "'email', 'organization_name'." % key) - return self._mapping[key] - - def __setitem__(self, key, value): - if key not in CREATOR_KEYS: - raise ValueError("Key %s is not allowed. Only allowed " - "keys are 'first_name', 'last_name', " - "'email', 'organization_name'." % key) - if not isinstance(value, str): - raise TypeError("Value passed must be of type string.") - self._mapping[key] = value - - def __delitem__(self, key): - del self._mapping[key] - - def __iter__(self): - return iter(self._mapping) - - def __len__(self): - return len(self._mapping) - - def __str__(self): - return str(self._mapping) - - def __repr__(self): - return '{}'.format(self._mapping) - - class ModifiedHistory(MutableSequence): - """A list extension to store modification dates. Only Restricted - type of entries are possible. - - Parameters - ---------- - modifiedList : list containing modification dates in W3CDTF ISO - 8601 format - """ - - def __init__(self, modifiedList=None): - if modifiedList is None: - modifiedList = [] - self._sequence = list() - if not isinstance(modifiedList, list): - raise TypeError("The dates passed must be inside a list") - for item in modifiedList: - if not isinstance(item, str): - raise ValueError("Each date must be of type string") - validateDate(item) - self._sequence.append(item) - - def __len__(self): - return len(self._sequence) - - def __delitem__(self, index): - del self._sequence[index] - - def insert(self, index, value): - validateDate(value) + raise TypeError("The data passed for creator " + "indexed %s has invalid format" + % creators.index(item, 0, + len(creators))) + + def __len__(self): + return len(self._sequence) + + def __delitem__(self, index): + del self._sequence[index] + + def insert(self, index, value): + if isinstance(value, Creator): self._sequence.insert(index, value) + elif isinstance(value, dict): + self._sequence.insert(index, Creator(value)) + else: + raise TypeError("The data passed has invalid format") - def append(self, value): - validateDate(value) + def append(self, value): + if isinstance(value, Creator): self._sequence.append(value) + elif isinstance(value, dict): + self._sequence.append(Creator(value)) + else: + raise TypeError("The data passed has invalid format") - def __setitem__(self, index, value): - validateDate(value) + def __setitem__(self, index, value): + if isinstance(value, Creator): self._sequence[index] = value + elif isinstance(value, dict): + self._sequence[index] = Creator(value) + else: + raise TypeError("The data passed has invalid format") + + def __getitem__(self, index): + return self._sequence[index] + + def __str__(self): + return str(self._sequence) + + def __repr__(self): + return '{}'.format(self._sequence) + + +class Creator(object): + """Class representation of a Creator + + Parameters + ---------- + creator_dict : dict containing info about creator + { + "first_name" : "abc", + "last_name" : "abc", + "email" : "abc", + "organization_name" : "abc" + } + Attributes + ---------- + first_name : str, + last_name : str, + email : str, + organization_name : str + """ + + def __init__(self, creator_dict=None): + if creator_dict is None: + creator_dict = {} + if not isinstance(creator_dict, dict): + raise TypeError("The value passed for creator must " + "be of type dict: {}".format(creator_dict)) + self.first_name = creator_dict["first_name"] if "first_name" in creator_dict else None + self.last_name = creator_dict["last_name"] if "last_name" in creator_dict else None + self.email = creator_dict["email"] if "email" in creator_dict else None + self.organization_name = creator_dict["organization_name"] if "organization_name" in creator_dict else None + + def parse_creator(data) -> 'Creator': + if data is None or isinstance(data, dict): + return Creator(data) + elif isinstance(data, Creator): + return data + else: + raise TypeError("Invalid format for Creator: {}".format(data)) - def __getitem__(self, index): - return self._sequence[index] + def __str__(self): + return str({"first_name": self.first_name, "last_name": self.last_name, "email": email, "organization_name": self.organization_name}) + + def __repr__(self): + return str({"first_name": self.first_name, "last_name": self.last_name, "email": email, "organization_name": self.organization_name}) + +class ModifiedHistory(MutableSequence): + """A list extension to store modification dates. Only Restricted + type of entries are possible. + + Parameters + ---------- + modifiedList : list containing modification dates in W3CDTF ISO + 8601 format + """ + + def __init__(self, modifiedList=None): + if modifiedList is None: + modifiedList = [] + self._sequence = list() + if not isinstance(modifiedList, list): + raise TypeError("The dates passed must be inside a list") + for item in modifiedList: + if not isinstance(item, str): + raise ValueError("Each date must be of type string") + validateDate(item) + self._sequence.append(item) - def __str__(self): - return str(self._sequence) + def __len__(self): + return len(self._sequence) + + def __delitem__(self, index): + del self._sequence[index] + + def insert(self, index, value): + validateDate(value) + self._sequence.insert(index, value) + + def append(self, value): + validateDate(value) + self._sequence.append(value) + + def __setitem__(self, index, value): + validateDate(value) + self._sequence[index] = value - def __repr__(self): - return '{}'.format(self._sequence) + def __getitem__(self, index): + return self._sequence[index] + + def __str__(self): + return str(self._sequence) + + def __repr__(self): + return '{}'.format(self._sequence) diff --git a/cobra/core/metadata/keyvaluepair.py b/cobra/core/metadata/keyvaluepair.py index f9b74cf1d..e922dc973 100644 --- a/cobra/core/metadata/keyvaluepair.py +++ b/cobra/core/metadata/keyvaluepair.py @@ -4,24 +4,6 @@ from collections.abc import MutableMapping, MutableSequence -class KeyValueDict(object): - - def __init__(self, data): - self._keyValueDict = {} # FIXME: this is more complicated - # FIXME: implement with code below - - @staticmethod - def parse_keyValueDict(data) -> 'KeyValueDict': - """Tries to parse the KeyValueDict.""" - if data is None: - return KeyValueDict(None) - elif isinstance(data, KeyValueDict): - return data - elif isinstance(data, dict): - return KeyValueDict(data) - else: - raise TypeError("Invalid format for KeyValueDict: '{}'".format(data)) - class ListOfKeyValue(MutableSequence): """A list extension to store key-value pairs @@ -37,19 +19,25 @@ def __init__(self, keyvaluelist=None): self._sequence = list() if not isinstance(keyvaluelist, list): raise TypeError("The data passed for ListOfKeyValue " - "must be inside a list") + "must be inside a list: {}".format(value)) else: for item in keyvaluelist: - if isinstance(item, self.KeyValuePair): + if isinstance(item, KeyValueDict): self._sequence.append(item) elif isinstance(item, dict): - self._sequence.append(self.KeyValuePair(item)) + self._sequence.append(KeyValueDict(item)) else: raise TypeError("The data passed for KeyValuepair " "indexed %s has invalid format" % keyvaluelist.index(item, 0, len(keyvaluelist))) + def parse_listofKeyValue(data): + if data is None or isinstance(data, list): + return ListOfKeyValue(data) + else: + raise TypeError("Invalid format passed for ListOfKeyValue: {}".format(data)) + def __len__(self): return len(self._sequence) @@ -57,31 +45,31 @@ def __delitem__(self, index): del self._sequence[index] def insert(self, index, value): - if isinstance(value, self.KeyValuePair): + if isinstance(value, KeyValueDict): self._sequence.insert(index, value) elif isinstance(value, dict): - self._sequence.insert(index, self.KeyValuePair(value)) + self._sequence.insert(index, KeyValueDict(value)) else: raise TypeError("The data passed for KeyValuePair " - "has invalid format") + "has invalid format: {}".format(value)) def append(self, value): - if isinstance(value, self.KeyValuePair): + if isinstance(value, KeyValueDict): self._sequence.append(value) elif isinstance(value, dict): - self._sequence.append(self.KeyValuePair(value)) + self._sequence.append(KeyValueDict(value)) else: raise TypeError("The data passed for KeyValuePair " - "has invalid format") + "has invalid format: {}".format(value)) def __setitem__(self, index, value): - if isinstance(value, self.KeyValuePair): + if isinstance(value, KeyValueDict): self._sequence[index] = value elif isinstance(value, dict): - self._sequence[index] = self.KeyValuePair(value) + self._sequence[index] = KeyValueDict(value) else: raise TypeError("The data passed for KeyValuePair " - "has invalid format") + "has invalid format: {}".format(value)) def __getitem__(self, index): return self._sequence[index] @@ -92,74 +80,92 @@ def __str__(self): def __repr__(self): return '{}'.format(self._sequence) - class KeyValuePair(MutableMapping): - """ - Class representation of key-value pairs supported in fba-v3 - - Parameters - ---------- - data : dict - A dictionary containing data about key-value pairs - { - "id" : "abc", - "name" : "abc", - "key" : "abc", - "value" : "abc", - "uri" : "abc" - } - - """ - - VALID_KEYS = ["id", "name", "key", "value", "uri"] - - def __init__(self, data=None): - if data is None: - data = {} - self._mapping = dict() - for key, value in data.items(): - if key not in self.VALID_KEYS: - raise ValueError("'%s' is not allowed. Only possible " - "keys are : 'id', 'name', 'key', " - "'value', 'uri'" % key) - if not isinstance(key, str): - raise TypeError("All keys must be of type string") - if not isinstance(value, str): - raise TypeError("All values must be of type string") - self._mapping[key] = value - for key in self.VALID_KEYS: - if key not in data: - self._mapping[key] = None - - def __getitem__(self, key): - if key not in self.VALID_KEYS: - raise ValueError("Key %s is not allowed. Only allowed " - "keys are : 'id', 'name', 'key'," - " 'value', 'uri'" % key) - return self._mapping[key] - - def __setitem__(self, key, value): - """Restricting the keys and values that can be set. - Only allowed keys are : 'id', 'name', 'key', 'value', 'uri'' - """ - if key not in self.VALID_KEYS: - raise ValueError("Key %s is not allowed. Only allowed" - " keys are : 'id', 'name', 'key'," - " 'value', 'uri'" % key) - if not isinstance(value, str): - raise TypeError("The value must be of type string") - self._mapping[key] = value - - def __delitem__(self, key): - del self._mapping[key] - - def __iter__(self): - return iter(self._mapping) - - def __len__(self): - return len(self._mapping) - - def __str__(self): - return str(self._mapping) - - def __repr__(self): - return '{}'.format(self._mapping) + +class KeyValueDict(object): + + def __init__(self, data): + if data is None: + data = {} + if isinstance(data, dict): + self._key = data["key"] if "key" in data else None + self._value = data["value"] if "value" in data else None + self._uri = data["uri"] if "uri" in data else None + self._id = data["id"] if "id" in data else None + self._name = data["name"] if "name" in data else None + else: + raise TypeError("Invalid format passed for KeyValueDict: {}".format(data)) + + @staticmethod + def parse_keyValueDict(data) -> 'KeyValueDict': + """Tries to parse the KeyValueDict.""" + if data is None: + return KeyValueDict(None) + elif isinstance(data, KeyValueDict): + return data + elif isinstance(data, dict): + return KeyValueDict(data) + else: + raise TypeError("Invalid format for KeyValueDict: '{}'".format(data)) + + @property + def id(self): + return getattr(self, "_id", None) + + @id.setter + def id(self, data): + if not isinstance(data, str): + raise TypeError("Only string type allowed for 'id': {}".format(data)) + else: + self._id = data + + @property + def name(self): + return getattr(self, "_name", None) + + @name.setter + def name(self, data): + if not isinstance(data, str): + raise TypeError("Only string type allowed for 'name': {}".format(data)) + else: + self._name = data + + @property + def key(self): + return getattr(self, "_key", None) + + @key.setter + def key(self, data): + if not isinstance(data, str): + raise TypeError("Only string type allowed for 'key': {}".format(data)) + else: + self._key = data + + @property + def value(self): + return getattr(self, "_value", None) + + @value.setter + def value(self, data): + if not isinstance(data, str): + raise TypeError("Only string type allowed for 'value': {}".format(data)) + else: + self._value = data + + @property + def uri(self): + return getattr(self, "_uri", None) + + @uri.setter + def uri(self, data): + if not isinstance(data, str): + raise TypeError("Only string type allowed for 'uri': {}".format(data)) + else: + self._uri = data + + def __str__(self): + return str({"id": self.id, "name": self.name, "key": self.key, + "value": self.value, "uri": self.uri}) + + def __repr__(self): + return str({"id": self.id, "name": self.name, "key": self.key, + "value": self.value, "uri": self.uri}) diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index d0c05f957..83b5c5b65 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -30,20 +30,17 @@ class MetaData(MutableMapping): Some key-value pairs which are not suitable to be represented anywhere else in the model. """ - def __init__(self, cvterms: CVTerms = None, history: History = None, - keyValueDict: KeyValueDict = None): - # internal dictionary of annotations for backwards compatibility - # for resources a list of identifiers is stored - + def __init__(self, cvterms: 'CVTerms' = None, history: 'History' = None, + keyValueDict: 'KeyValueDict' = None): self._cvterms = CVTerms() - self.add_cvterms(cvterms) # FIXME: unnecessary -> CVTerms(cvterms) + self.add_cvterms(cvterms) self.history = History.parse_history(history) - self.keyValueDict = KeyValueDict.parse_keyValueDict(keyValueDict) + self.keyValueDict = ListOfKeyValue.parse_listofKeyValue(keyValueDict) - def add_cvterm(self, cvterm, index: int = 0): + def add_cvterm(self, cvterm, index: 'int' = 0): self._cvterms.add_cvterm(cvterm=cvterm, index=index) - def add_cvterms(self, cvterms: CVTerms = None): + def add_cvterms(self, cvterms: 'CVTerms' = None): self._cvterms.add_cvterms(cvterms=cvterms) @property @@ -53,20 +50,25 @@ def cvterms(self): @cvterms.setter def cvterms(self, value): self._cvterms = CVTerms() - + # synchronize the annotation dictionary self.cvterms._annotations = defaultdict(list) self.add_cvterms(value) @property def annotations(self): - return self.cvterms._annotations + return self.cvterms.annotations def __getitem__(self, key): return self.annotations[key] def __setitem__(self, key, value): - self.annotations[key].append(value) + if key == "sbo": + self.cvterms._annotations = value + else: + raise ValueError("The setting of annotation in this way " + "is not allowed. Either use annotation.add_cvterm()" + " or annotation.add_cvterms() to add resources.") def __delitem__(self, key): del self.annotations[key] diff --git a/cobra/core/object.py b/cobra/core/object.py index f02a44529..1a87e60a5 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -42,14 +42,6 @@ def id(self, value): def _set_id_with_model(self, value): self._id = value - # @property - # def annotation(self): - # return self._annotation - # - # @annotation.setter - # def annotation(self, annotation): - # self._annotation = annotation - def __getstate__(self): """To prevent excessive replication during deepcopy.""" state = self.__dict__.copy() From 2508ac333efcbba4f02e5727309f655ff311be51 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Tue, 23 Jun 2020 21:23:46 +0530 Subject: [PATCH 17/76] new annotation format supported for SBML to cobra model --- cobra/core/metadata/__init__.py | 2 +- cobra/core/metadata/cvterm.py | 125 +++++++++++++++++----- cobra/core/metadata/metadata.py | 7 +- cobra/core/object.py | 22 +++- cobra/io/sbml.py | 182 +++++++++++++++++--------------- 5 files changed, 219 insertions(+), 119 deletions(-) diff --git a/cobra/core/metadata/__init__.py b/cobra/core/metadata/__init__.py index b3d843780..aa443ecfe 100644 --- a/cobra/core/metadata/__init__.py +++ b/cobra/core/metadata/__init__.py @@ -2,7 +2,7 @@ from __future__ import absolute_import -from cobra.core.metadata.cvterm import CVTerm, CVTerms, Qualifier +from cobra.core.metadata.cvterm import CVTerm, CVTerms, Qualifier, CVList, ExternalResources from cobra.core.metadata.history import History from cobra.core.metadata.keyvaluepair import ListOfKeyValue from cobra.core.metadata.metadata import MetaData diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index cbf65f4ff..ba43d87bc 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -15,26 +15,26 @@ class Qualifier(Enum): - bqb_is = 1 - bqb_hasPart = 2 - bqb_isPartOf = 3 - bqb_isVersionOf = 4 - bqb_hasVersion = 5 - bqb_isHomologTo = 6 - bqb_isDescribedBy = 7 - bqb_isEncodedBy = 8 - bqb_encodes = 9 - bqb_occursIn = 10 - bqb_hasProperty = 11 - bqb_isPropertyOf = 12 - bqb_hasTaxon = 13 - bqb_unknown = 14 - bqm_is = 15 - bqm_isDescribedBy = 16 - bqm_isDerivedFrom = 17 - bqm_isInstanceOf = 18 - bqm_hasInstance = 19 - bqm_unknown = 20 + bqb_is = 0 + bqb_hasPart = 1 + bqb_isPartOf = 2 + bqb_isVersionOf = 3 + bqb_hasVersion = 4 + bqb_isHomologTo = 5 + bqb_isDescribedBy = 6 + bqb_isEncodedBy = 7 + bqb_encodes = 8 + bqb_occursIn = 9 + bqb_hasProperty = 10 + bqb_isPropertyOf = 11 + bqb_hasTaxon = 12 + bqb_unknown = 13 + bqm_is = 14 + bqm_isDescribedBy = 15 + bqm_isDerivedFrom = 16 + bqm_isInstanceOf = 17 + bqm_hasInstance = 18 + bqm_unknown = 19 URL_IDENTIFIERS_PATTERN = re.compile( r"^https?://identifiers.org/(.+?)[:/](.+)") @@ -82,6 +82,19 @@ class CVTerms(MutableMapping): """ Representation of all CVTerms of an object in their dependency structure. + { + "bqb_is": [ + { + "resources": [ + "", + ... + ], + "nested_data": CVTerms Object + }, + ... + ], + ... + } """ def __init__(self, data: 'dict' = None): @@ -94,7 +107,9 @@ def __init__(self, data: 'dict' = None): for key, value in data.items(): if key not in Qualifier.__members__: raise TypeError("%s is not an enum Qualifier" % key) - if isinstance(value, list): + if isinstance(value, CVList): + self._cvterms[key] = value + elif isinstance(value, list): self._cvterms[key] = CVList(value) else: raise TypeError("The value passed must be of type list: " @@ -144,12 +159,37 @@ def add_cvterms(self, cvterms: 'CVTerms' = None): for uri in res_list: cvterm = CVTerm(Qualifier[key], uri) self.add_cvterm(cvterm, index+offset) - if external_res.nested_data is not None: - self[key][index+offset].nested_data = external_res.nested_data # FIXME: change to dot syntax + if external_res.nested_data is not None and len(external_res.nested_data) != 0: + self[key][index+offset].nested_data = external_res.nested_data else: raise TypeError("The value passed must be of " "type CVTerms: {}".format(cvterms)) + def add_simple_annotations(self, data: None): + if data is None: + data = {} + if not isinstance(data, dict): + raise TypeError("The data passed must be of type dict: {}".format(data)) + + for key, value in data.items(): + if key == "sbo": + self._annotations[key] = value + continue + if not isinstance(value, list): + raise TypeError("The value passed must be of type list: {}".format(value)) + if not isinstance(key, str): + raise TypeError("The key passed must be of type string: {}".format(key)) + + # reset the data of annotations corresponding to this key + self._annotations[key] = [] + for identifier in value: + if not isinstance(identifier, str): + raise TypeError("The identifier passed must be of type string: {}".format(identifier)) + cvterm = CVTerm() + cvterm.uri = "https://identifiers.org/" + key + "/" + identifier + cvterm.qualifier = Qualifier["bqb_is"] + self.add_cvterm(cvterm, 0) + @property def annotations(self): return getattr(self, "_annotations", defaultdict(list)) @@ -161,11 +201,32 @@ def annotations(self, value): " or annotation.add_cvterms() to add resources.") def __getitem__(self, key): + if key not in Qualifier.__members__: + raise TypeError("''%s' is not an valid enum Qualifier" % key) return self._cvterms[key] def __setitem__(self, key, value): - raise TypeError("The setitem method does not work for CVTerms. " - "Please use 'add_cvterm' method for adding cvterms.") + """Make sure that key passed is of type string and value + passed confirms to CVList type (CVList or list) + """ + # setting the cvterm + if key not in Qualifier.__members__: + raise TypeError("%s is not an enum Qualifier" % key) + if isinstance(value, list): + self._cvterms[key] = CVList(value) + elif isinstance(value, CVList): + self._cvterms[key] = value + else: + raise TypeError("The value passed must be of type list or CVList: " + "{}".format(value)) + # setting the annotation + for ex_res in value: + for uri in ex_res.resources: + cvterm = CVTerm(Qualifier[key], uri) + data = cvterm.parse_provider_identifier() + if data is not None: + provider, identifier = data + self._annotations[provider].append(identifier) def __delitem__(self, key): del self._cvterms[key] @@ -180,7 +241,7 @@ def __str__(self): return str(dict(self._cvterms)) def __repr__(self): - return '{}'.format(self._cvterms) + return '{}'.format(dict(self._cvterms)) class CVList(MutableSequence): @@ -302,7 +363,7 @@ def __init__(self, data=None): else: self._resources = data["resources"] elif key == 'nested_data': - if isinstance(value, CVTerm): + if isinstance(value, CVTerms): self._nested_data = value elif isinstance(value, dict): self._nested_data = CVTerms(value) @@ -342,7 +403,13 @@ def nested_data(self, value): "not have valid CVTerm format: {}".format(value)) def __str__(self): - return str({"resources": self._resources}) + if self.nested_data is None: + return str({"resources": self.resources}) + else: + return str({"resources": self.resources, "nested_data": self.nested_data}) def __repr__(self): - return str({"resources": self._resources}) + if self.nested_data is None: + return str({"resources": self.resources}) + else: + return str({"resources": self.resources, "nested_data": self.nested_data}) diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index 83b5c5b65..c5d8a75ff 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -64,11 +64,10 @@ def __getitem__(self, key): def __setitem__(self, key, value): if key == "sbo": - self.cvterms._annotations = value + self.cvterms._annotations[key] = value + return else: - raise ValueError("The setting of annotation in this way " - "is not allowed. Either use annotation.add_cvterm()" - " or annotation.add_cvterms() to add resources.") + self._cvterms.add_simple_annotations({key: value}) def __delitem__(self, key): del self.annotations[key] diff --git a/cobra/core/object.py b/cobra/core/object.py index 1a87e60a5..a63d5491a 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -4,7 +4,8 @@ from six import string_types -from cobra.core.metadata import MetaData +from collections import defaultdict +from cobra.core.metadata import MetaData, CVList class Object(object): @@ -22,7 +23,7 @@ def __init__(self, id=None, name=""): self.name = name self.notes = {} - self.annotation = MetaData() + self._annotation = MetaData() @property def id(self): @@ -39,6 +40,23 @@ def id(self, value): else: self._id = value + @property + def annotation(self): + return getattr(self, "_annotation", None) + + @annotation.setter + def annotation(self, value): + if not (isinstance(value, dict) or isinstance(value, MetaData)): + raise TypeError("The data passed for annotation must be inside " + "a dictionary: {}".format(value)) + else: + if isinstance(value, MetaData): + self._annotation = value + else: + self._annotation.cvterms._annotations = defaultdict(list) + self._annotation.cvterms._cvterms = defaultdict(CVList) + self._annotation.cvterms.add_simple_annotations(value) + def _set_id_with_model(self, value): self._id = value diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 5ccc3c7d7..5cee9ccbf 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -44,6 +44,7 @@ import cobra from cobra.core import Gene, Group, Metabolite, Model, Reaction from cobra.core.gene import parse_gpr +from cobra.core.metadata import MetaData, CVTerm, CVTerms, Qualifier, CVList from cobra.manipulation.validate import check_metabolite_compartment_formula from cobra.util.solver import linear_reaction_coefficients, set_objective @@ -1410,11 +1411,10 @@ def _parse_annotations(sbase): FIXME: annotation format must be updated (this is a big collection of fixes) - see: https://github.com/opencobra/cobrapy/issues/684) """ - annotation = {} + annotation = MetaData() # SBO term if sbase.isSetSBOTerm(): - # FIXME: correct handling of annotations annotation["sbo"] = sbase.getSBOTermID() # RDF annotation @@ -1423,54 +1423,52 @@ def _parse_annotations(sbase): return annotation for cvterm in cvterms: # type: libsbml.CVTerm + # reading the qualifier + qualifier_type = cvterm.getQualifierType() + if qualifier_type == 0: + qualifier = "bqm_" + libsbml.ModelQualifierType_toString(cvterm.getModelQualifierType()) + elif qualifier_type == 1: + qualifier = "bqb_" + libsbml.BiolQualifierType_toString(cvterm.getBiologicalQualifierType()) + else: + qualifier = "unknown_qualifier" + ext_res = {"resources": []} for k in range(cvterm.getNumResources()): - # FIXME: read and store the qualifier - uri = cvterm.getResourceURI(k) - data = _parse_annotation_info(uri) - if data is None: - continue - else: - provider, identifier = data - - if provider in annotation: - if isinstance(annotation[provider], string_types): - annotation[provider] = [annotation[provider]] - # FIXME: use a list - if identifier not in annotation[provider]: - annotation[provider].append(identifier) - else: - # FIXME: always in list - annotation[provider] = identifier + ext_res["resources"].append(uri) + ext_res["nested_data"] = _set_nested_data(cvterm) + new_cvterms = CVTerms({qualifier: CVList([ext_res])}) + annotation.add_cvterms(new_cvterms) return annotation -def _parse_annotation_info(uri): - """Parses provider and term from given identifiers annotation uri. - - Parameters - ---------- - uri : str - uri (identifiers.org url) +def _set_nested_data(cvterm_obj): + num_nested_cvterms = cvterm_obj.getNumNestedCVTerms() + cobra_nested_cvterms = CVTerms() + if num_nested_cvterms == 0: + return cobra_nested_cvterms + + for index in range(num_nested_cvterms): # type: libsbml.CVTerm + # reading the qualifier + cvterm = cvterm_obj.getNestedCVTerm(index) + qualifier_type = cvterm.getQualifierType() + if qualifier_type == 0: + qualifier = "bqm_" + libsbml.ModelQualifierType_toString(cvterm.getModelQualifierType()) + elif qualifier_type == 1: + qualifier = "bqb_" + libsbml.BiolQualifierType_toString(cvterm.getBiologicalQualifierType()) + else: + qualifier = "unknown_qualifier" - Returns - ------- - (provider, identifier) if resolvable, None otherwise - """ - match = URL_IDENTIFIERS_PATTERN.match(uri) - if match: - provider, identifier = match.group(1), match.group(2) - if provider.isupper(): - identifier = "%s:%s" % (provider, identifier) - provider = provider.lower() - else: - LOGGER.warning("%s does not conform to " - "'http(s)://identifiers.org/collection/id' or" - "'http(s)://identifiers.org/COLLECTION:id", uri) - return None + ext_res = {"resources": []} + for k in range(cvterm.getNumResources()): + uri = cvterm.getResourceURI(k) + ext_res["resources"].append(uri) + ext_res["nested_data"] = _set_nested_data(cvterm) + new_cvterms = CVTerms({qualifier: CVList([ext_res])}) + # print(new_cvterms) + cobra_nested_cvterms.add_cvterms(new_cvterms) - return provider, identifier + return cobra_nested_cvterms def _sbase_annotations(sbase, annotation): @@ -1486,69 +1484,87 @@ def _sbase_annotations(sbase, annotation): FIXME: annotation format must be updated (https://github.com/opencobra/cobrapy/issues/684) """ - if not annotation or len(annotation) == 0: return # standardize annotations annotation_data = deepcopy(annotation) - for key, value in annotation_data.items(): - # handling of non-string annotations (e.g. integers) - if isinstance(value, (float, int)): - value = str(value) - if isinstance(value, string_types): - annotation_data[key] = [("is", value)] + if not isinstance(annotation_data, MetaData): + raise TypeError("The annotation object must be of type 'Metadata': {}".format(annotation_data)) - for key, value in annotation_data.items(): - for idx, item in enumerate(value): - if isinstance(item, string_types): - value[idx] = ("is", item) + if 'sbo' in annotation and annotation['sbo'] != []: + sbo_term = annotation["sbo"] + _check(sbase.setSBOTerm(sbo_term), + "Setting SBOTerm: {}".format(sbo_term)) # set metaId meta_id = "meta_{}".format(sbase.getId()) sbase.setMetaId(meta_id) - # rdf_items = [] - for provider, data in iteritems(annotation_data): - - # set SBOTerm - if provider in ["SBO", "sbo"]: - if provider == "SBO": - LOGGER.warning("'SBO' provider is deprecated, " - "use 'sbo' provider instead") - sbo_term = data[0][1] - _check(sbase.setSBOTerm(sbo_term), - "Setting SBOTerm: {}".format(sbo_term)) - - # FIXME: sbo should also be written as CVTerm - continue - - for item in data: - qualifier_str, entity = item[0], item[1] - qualifier = QUALIFIER_TYPES.get(qualifier_str, None) - if qualifier is None: - qualifier = libsbml.BQB_IS - LOGGER.error("Qualifier type is not supported on " - "annotation: '{}'".format(qualifier_str)) - + for key, value in annotation.cvterms.items(): + qualifier = key + if qualifier.startswith("bqb"): qualifier_type = libsbml.BIOLOGICAL_QUALIFIER - if qualifier_str.startswith("bqm_"): - qualifier_type = libsbml.MODEL_QUALIFIER + elif qualifier.startswith("bqm"): + qualifier_type = libsbml.MODEL_QUALIFIER + else: + raise CobraSBMLError('Unsupported qualifier: ' + '%s' % qualifier) + for ex_res in value: cv = libsbml.CVTerm() # type: libsbml.CVTerm cv.setQualifierType(qualifier_type) if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: - cv.setBiologicalQualifierType(qualifier) + cv.setBiologicalQualifierType(Qualifier[qualifier].value) elif qualifier_type == libsbml.MODEL_QUALIFIER: - cv.setModelQualifierType(qualifier) + cv.setModelQualifierType(Qualifier[qualifier].value-14) else: raise CobraSBMLError('Unsupported qualifier: ' '%s' % qualifier) - resource = "%s/%s/%s" % (URL_IDENTIFIERS_PREFIX, provider, entity) - cv.addResource(resource) + for uri in ex_res.resources: + cv.addResource(uri) + + # adding the nested data + if ex_res.nested_data is not None: + _add_nested_data(cv, ex_res.nested_data) + + # finally add the cvterm _check(sbase.addCVTerm(cv), - "Setting cvterm: {}, resource: {}".format(cv, resource)) + "Setting cvterm: {}".format(cv)) + + +def _add_nested_data(cvterm, nested_data): + for key, value in nested_data.items(): + qualifier = key + if qualifier.startswith("bqb"): + qualifier_type = libsbml.BIOLOGICAL_QUALIFIER + elif qualifier.startswith("bqm"): + qualifier_type = libsbml.MODEL_QUALIFIER + else: + raise CobraSBMLError('Unsupported qualifier: ' + '%s' % qualifier) + + for ex_res in value: + cv = libsbml.CVTerm() # type: libsbml.CVTerm + cv.setQualifierType(qualifier_type) + if qualifier_type == libsbml.BIOLOGICAL_QUALIFIER: + cv.setBiologicalQualifierType(Qualifier[qualifier].value) + elif qualifier_type == libsbml.MODEL_QUALIFIER: + cv.setModelQualifierType(Qualifier[qualifier].value-14) + else: + raise CobraSBMLError('Unsupported qualifier: ' + '%s' % qualifier) + for uri in ex_res.resources: + cv.addResource(uri) + + # adding the nested data + if ex_res.nested_data is not None: + _add_nested_data(cv, ex_res.nested_data) + + # finally add the cvterm + _check(cvterm.addNestedCVTerm(cv), + "Adding nested cvterm: {}".format(cv)) # ----------------------------------------------------------------------------- From d5fc54ce760f882a54f81e1871a0cffb8fb80b65 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 25 Jun 2020 01:45:47 +0530 Subject: [PATCH 18/76] added io for json and other formats --- cobra/core/metadata/cvterm.py | 2 +- cobra/core/metadata/history.py | 31 ++++++++++--------- cobra/io/dict.py | 53 +++++++++++++++++++++++++++++--- cobra/io/sbml.py | 55 +++++++++++++++++++++++++++++++++- 4 files changed, 121 insertions(+), 20 deletions(-) diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index ba43d87bc..3cf9e8fe7 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -324,7 +324,7 @@ def __str__(self): return str(self._sequence) def __repr__(self): - return '{}'.format(self._sequence) + return '{}'.format(list(self._sequence)) class ExternalResources(object): diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index fb2fb5c36..09d5406f0 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -76,8 +76,8 @@ def created(self): @created.setter def created(self, value): - validateDate(created) - self._created = created + validateDate(value) + self._created = value @property def creators(self): @@ -95,12 +95,18 @@ def modified(self): def modified(self, value): self._modified = ModifiedHistory(value) + def isSetHistory(self): + if self.created == None and len(self.creators) == 0 and len(self.modified) == 0: + return False + else: + return True + def __str__(self): return str({"creators": self.creators, "created": self.created, "modified": self.modified}) def __repr__(self): - return str({"creators": self.created, "created": self.created, + return str({"creators": self.creators, "created": self.created, "modified": self.modified}) @@ -126,10 +132,7 @@ def __init__(self, creators=None): elif isinstance(item, dict): self._sequence.append(Creator(item)) else: - raise TypeError("The data passed for creator " - "indexed %s has invalid format" - % creators.index(item, 0, - len(creators))) + raise TypeError("Invalid format for Creator: {}".format(item)) def __len__(self): return len(self._sequence) @@ -143,7 +146,7 @@ def insert(self, index, value): elif isinstance(value, dict): self._sequence.insert(index, Creator(value)) else: - raise TypeError("The data passed has invalid format") + raise TypeError("The data passed has invalid format: {}".format(value)) def append(self, value): if isinstance(value, Creator): @@ -151,7 +154,7 @@ def append(self, value): elif isinstance(value, dict): self._sequence.append(Creator(value)) else: - raise TypeError("The data passed has invalid format") + raise TypeError("The data passed has invalid format: {}".format(value)) def __setitem__(self, index, value): if isinstance(value, Creator): @@ -159,7 +162,7 @@ def __setitem__(self, index, value): elif isinstance(value, dict): self._sequence[index] = Creator(value) else: - raise TypeError("The data passed has invalid format") + raise TypeError("The data passed has invalid format: {}".format(value)) def __getitem__(self, index): return self._sequence[index] @@ -211,10 +214,10 @@ def parse_creator(data) -> 'Creator': raise TypeError("Invalid format for Creator: {}".format(data)) def __str__(self): - return str({"first_name": self.first_name, "last_name": self.last_name, "email": email, "organization_name": self.organization_name}) + return str({"first_name": self.first_name, "last_name": self.last_name, "email": self.email, "organization_name": self.organization_name}) def __repr__(self): - return str({"first_name": self.first_name, "last_name": self.last_name, "email": email, "organization_name": self.organization_name}) + return str({"first_name": self.first_name, "last_name": self.last_name, "email": self.email, "organization_name": self.organization_name}) class ModifiedHistory(MutableSequence): """A list extension to store modification dates. Only Restricted @@ -231,10 +234,10 @@ def __init__(self, modifiedList=None): modifiedList = [] self._sequence = list() if not isinstance(modifiedList, list): - raise TypeError("The dates passed must be inside a list") + raise TypeError("The dates passed must be inside a list: {}".format(modifiedList)) for item in modifiedList: if not isinstance(item, str): - raise ValueError("Each date must be of type string") + raise ValueError("Each date must be of type string: {}".format(item)) validateDate(item) self._sequence.append(item) diff --git a/cobra/io/dict.py b/cobra/io/dict.py index 47a7c0e3f..f65868d4a 100644 --- a/cobra/io/dict.py +++ b/cobra/io/dict.py @@ -2,6 +2,7 @@ from __future__ import absolute_import +from ast import literal_eval from collections import OrderedDict from operator import attrgetter, itemgetter @@ -9,6 +10,7 @@ from six import iteritems, string_types from cobra.core import Gene, Metabolite, Model, Reaction +from cobra.core.metadata import MetaData from cobra.util.solver import set_objective @@ -74,6 +76,32 @@ def _fix_type(value): return value +def _annotation_to_dict(annotation): + anno_str = str(annotation.cvterms) + anno_dict = literal_eval(anno_str) + final_dict = {"cvterms": anno_dict} + + if annotation.history.isSetHistory(): + history_str = str(annotation.history) + history_dict = literal_eval(history_str) + final_dict["history"] = history_dict + + if 'sbo' in annotation and annotation['sbo'] != []: + final_dict['sbo'] = annotation['sbo'] + + return final_dict + + +def _extract_annotation(data): + cvterms = data["cvterms"] if "cvterms" in data else None + history = data["history"] if "history" in data else None + keyValueDict = data["history"] if "keyValueDict" in data else None + annotation = MetaData(cvterms, history, keyValueDict) + if "sbo" in data: + annotation["sbo"] = data["sbo"] + return annotation + + def _update_optional(cobra_object, new_dict, optional_attribute_dict, ordered_keys): """update new_dict with optional attributes from cobra_object""" @@ -82,6 +110,8 @@ def _update_optional(cobra_object, new_dict, optional_attribute_dict, value = getattr(cobra_object, key) if value is None or value == default: continue + if key == "annotation": + value = _annotation_to_dict(value) new_dict[key] = _fix_type(value) @@ -97,7 +127,11 @@ def metabolite_to_dict(metabolite): def metabolite_from_dict(metabolite): new_metabolite = Metabolite() for k, v in iteritems(metabolite): - setattr(new_metabolite, k, v) + if k == "annotation": + value = _extract_annotation(v) + setattr(new_metabolite, k, value) + else: + setattr(new_metabolite, k, v) return new_metabolite @@ -113,7 +147,11 @@ def gene_to_dict(gene): def gene_from_dict(gene): new_gene = Gene(gene["id"]) for k, v in iteritems(gene): - setattr(new_gene, k, v) + if k == "annotation": + value = _extract_annotation(v) + setattr(new_gene, k, value) + else: + setattr(new_gene, k, v) return new_gene @@ -142,7 +180,11 @@ def reaction_from_dict(reaction, model): (model.metabolites.get_by_id(str(met)), coeff) for met, coeff in iteritems(v))) else: - setattr(new_reaction, k, v) + if k == "annotation": + value = _extract_annotation(v) + setattr(new_reaction, k, value) + else: + setattr(new_reaction, k, v) return new_reaction @@ -224,6 +266,9 @@ def model_from_dict(obj): rxn in objective_reactions} set_objective(model, coefficients) for k, v in iteritems(obj): - if k in {'id', 'name', 'notes', 'compartments', 'annotation'}: + if k == "annotation": + value = _extract_annotation(v) + setattr(model, k, value) + elif k in {'id', 'name', 'notes', 'compartments'}: setattr(model, k, v) return model diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 5cee9ccbf..6a90b3c77 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -1439,6 +1439,36 @@ def _parse_annotations(sbase): new_cvterms = CVTerms({qualifier: CVList([ext_res])}) annotation.add_cvterms(new_cvterms) + # history of the component + if sbase.isSetModelHistory(): + model_history = sbase.getModelHistory() # type: libsbml.ModelHistory + + cobra_creators = [] + for index in range(model_history.getNumCreators()): + creator = model_history.getCreator(index) # type: libsbml.Creator + cobra_creator = {} + if creator.isSetGivenName(): + cobra_creator["first_name"] = creator.getGivenName() + if creator.isSetFamilyName(): + cobra_creator["last_name"] = creator.getFamilyName() + if creator.isSetEmail(): + cobra_creator["email"] = creator.getEmail() + if creator.isSetOrganisation(): + cobra_creator["organization_name"] = creator.getOrganisation() + cobra_creators.append(cobra_creator) + annotation.history.creators = cobra_creators + + if model_history.isSetCreatedDate(): + date = model_history.getCreatedDate() # type: libsbml.Date + cobra_date = date.getDateAsString() + annotation.history.created = cobra_date + + cobra_modified_dates = [] + for index in range(model_history.getNumModifiedDates()): + modified_date = model_history.getModifiedDate(index) + cobra_modified_dates.append(modified_date.getDateAsString()) + annotation.history.modified = cobra_modified_dates + return annotation @@ -1465,7 +1495,6 @@ def _set_nested_data(cvterm_obj): ext_res["resources"].append(uri) ext_res["nested_data"] = _set_nested_data(cvterm) new_cvterms = CVTerms({qualifier: CVList([ext_res])}) - # print(new_cvterms) cobra_nested_cvterms.add_cvterms(new_cvterms) return cobra_nested_cvterms @@ -1533,6 +1562,30 @@ def _sbase_annotations(sbase, annotation): _check(sbase.addCVTerm(cv), "Setting cvterm: {}".format(cv)) + if annotation.history.isSetHistory(): + # component history + comp_history = libsbml.ModelHistory() + + for creator in annotation.history.creators: + comp_creator = libsbml.ModelCreator() + comp_creator.setGivenName(creator.first_name) + comp_creator.setFamilyName(creator.last_name) + comp_creator.setEmail(creator.email) + comp_creator.setOrganisation(creator.organization_name) + comp_history.addCreator(comp_creator) + + if annotation.history.created is not None: + date = libsbml.Date(annotation.history.created) + comp_history.setCreatedDate(date) + + for modified_date in annotation.history.modified: + date = libsbml.Date(modified_date) + comp_history.addModifiedDate(date) + + # finally add the compo_history + _check(sbase.setModelHistory(comp_history), + "Setting ModelHistory: {}".format(comp_history)) + def _add_nested_data(cvterm, nested_data): for key, value in nested_data.items(): From c9e904bd509c507d368c5db1bec6d8ec08b2fb53 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 25 Jun 2020 18:16:09 +0530 Subject: [PATCH 19/76] added tests for new annotation format --- cobra/core/metadata/cvterm.py | 20 + .../examples/e_coli_core_json_writing.json | 8853 +++++++++++++++++ .../metadata/examples/e_coli_core_writing.xml | 8088 +++++++++++++++ cobra/core/metadata/examples/test_metadata.py | 122 +- cobra/io/dict.py | 13 +- .../test/data/e_coli_core_for_annotation.xml | 8328 ++++++++++++++++ 6 files changed, 25402 insertions(+), 22 deletions(-) create mode 100644 cobra/core/metadata/examples/e_coli_core_json_writing.json create mode 100644 cobra/core/metadata/examples/e_coli_core_writing.xml create mode 100644 cobra/test/data/e_coli_core_for_annotation.xml diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 3cf9e8fe7..98c17bc8f 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -171,10 +171,30 @@ def add_simple_annotations(self, data: None): if not isinstance(data, dict): raise TypeError("The data passed must be of type dict: {}".format(data)) + # if annotation is in the form of list of list, modify the format + if isinstance(data, list): + dict_anno = defaultdict(list) + for item in data: + cvt = CVTerm(resource = item[1]) + data = cvt.parse_provider_identifier() + if data is None: + continue + else: + provider, identifier = data + + dict_anno[provider].append(identifier) + data = dict_anno + for key, value in data.items(): if key == "sbo": self._annotations[key] = value continue + + # if single identifiers are put directly as string, + # put them inside a list + if isinstance(value, str) and key != 'sbo': + data[key] = [value] + value = [value] if not isinstance(value, list): raise TypeError("The value passed must be of type list: {}".format(value)) if not isinstance(key, str): diff --git a/cobra/core/metadata/examples/e_coli_core_json_writing.json b/cobra/core/metadata/examples/e_coli_core_json_writing.json new file mode 100644 index 000000000..5146c3a95 --- /dev/null +++ b/cobra/core/metadata/examples/e_coli_core_json_writing.json @@ -0,0 +1,8853 @@ +{ + "annotation": { + "cvterms": { + "bqb_hasTaxon": [ + { + "resources": [ + "http://identifiers.org/taxonomy/511145" + ] + } + ], + "bqm_is": [ + { + "nested_data": { + "bqb_isDescribedBy": [ + { + "resources": [ + "https://identifiers.org/pubmed/1111111" + ] + }, + { + "resources": [ + "https://identifiers.org/eco/ECO:0000004" + ] + } + ] + }, + "resources": [ + "http://identifiers.org/bigg.model/e_coli_core" + ] + } + ], + "bqm_isDescribedBy": [ + { + "resources": [ + "http://identifiers.org/doi/10.1128/ecosalplus.10.2.1" + ] + }, + { + "resources": [ + "http://identifiers.org/ncbigi/gi:16128336" + ] + } + ] + }, + "history": { + "created": "2019-03-06T14:40:55Z", + "creators": [ + { + "email": "koenigmx@hu-berlin.de", + "first_name": "Matthias", + "last_name": "Koenig", + "organization_name": "Humboldt-University Berlin, Institute for Theoretical Biology" + } + ], + "modified": [ + "2019-03-06T14:40:55Z" + ] + } + }, + "compartments": { + "c": "cytosol", + "e": "extracellular space" + }, + "genes": [ + { + "annotation": { + "cvterms": { + "bqb_is": [ + { + "resources": [ + "http://identifiers.org/uniprot/P77580" + ] + } + ], + "bqb_isEncodedBy": [ + { + "resources": [ + "http://identifiers.org/asap/ABE-0001207", + "http://identifiers.org/ecogene/EG13625", + "http://identifiers.org/ncbigene/945008", + 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K-12 substr. MG1655", + "notes": { + "For specific licensing terms about this particular model and regulations of commercial use, see\n this model in BiGG Models knowledge-base.", + "Redistribution and use of any part of this model from BiGG Models knowledge-base, with or without modification, are permitted provided that the following conditions are met": "
    \n
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. \n
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided\n with the distribution.
    3. \n
This model is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.", + "This is a metabolism model of Escherichia coli str. K-12 substr. 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b/cobra/core/metadata/examples/e_coli_core_writing.xml @@ -0,0 +1,8088 @@ + + + + + +

This is a metabolism model of Escherichia coli str. K-12 substr. MG1655 in + SBML format.

+

Redistribution and use of any part of this model from BiGG Models knowledge-base, with or without modification, are permitted provided that the following conditions are met:

    +
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. +
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided + with the distribution.
    3. +
This model is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

+

For specific licensing terms about this particular model and regulations of commercial use, see + this model in BiGG Models knowledge-base.

+ + + + + + + + + + Koenig + Matthias + + koenigmx@hu-berlin.de + + Humboldt-University Berlin, Institute for Theoretical Biology + + + + + + 2019-03-06T14:40:55Z + + + 2019-03-06T14:40:55Z + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/cobra/core/metadata/examples/test_metadata.py b/cobra/core/metadata/examples/test_metadata.py index 3d9e22793..1be23d6c3 100644 --- a/cobra/core/metadata/examples/test_metadata.py +++ b/cobra/core/metadata/examples/test_metadata.py @@ -1,20 +1,106 @@ - -from cobra.core.species import Species - -def test_annotation(): -import cobra from cobra.core.species import Species from cobra.core.metadata import * -s = Species() -print(s.annotation) -s.annotation["chebi"] = ["1234", "23423432"] -s.annotation["sbo"] = "SBO123" -print(s.annotation) - -assert "chebi" in s.annotation -assert "sbo" in s.annotation -assert len(s.annotation) == 3 -for key in ["keys", "items", "values"]: - assert hasattr(s.annotation, key) - - # assert 0 == 1 +import pytest +import json +from pathlib import Path +from cobra.io import read_sbml_model, write_sbml_model, load_json_model, save_json_model + +def test_annotation_working(): + # a cobra component + s = Species() + assert s.annotation == {} # nothing set for annotation, so empty dict + + # setting annotation via old format + s.annotation["chebi"] = ["CHEBI:43215", "CHEBI:11881"] + assert s.annotation == {"chebi": ["CHEBI:43215", "CHEBI:11881"]} + cvt = CVTerms({'bqb_is': [ + {'resources': ['https://identifiers.org/chebi/CHEBI:43215', + 'https://identifiers.org/chebi/CHEBI:11881'] + } + ] + }) + assert str(s.annotation.cvterms) == str(cvt) == "{'bqb_is': [{'resources': ['https://identifiers.org/chebi/CHEBI:43215', 'https://identifiers.org/chebi/CHEBI:11881']}]}" + + # testing sbo term + s.annotation["sbo"] = "SBO:0000123" + assert s.annotation == {'chebi': + ['CHEBI:43215', + 'CHEBI:11881'], + 'sbo': 'SBO:0000123' + } + + assert "chebi" in s.annotation + assert "sbo" in s.annotation + + # testing via cvterms + with open(Path(__file__).parent / f"cvterms_nested.json", "r") as f_cvterms: + cvterms_data = json.load(f_cvterms) + s.annotation.add_cvterms(cvterms_data) + assert s.annotation == {'chebi': + ['CHEBI:43215', + 'CHEBI:11881', + 'CHEBI:17627'], + 'sbo': 'SBO:0000123', + 'uniprot': + ['P69905', + 'P68871', + 'P69905'], + 'kegg.compound': + ['C00032'] + } + assert str(s.annotation.cvterms) == "{'bqb_is': [{'resources': ['https://identifiers.org/chebi/CHEBI:43215', 'https://identifiers.org/chebi/CHEBI:11881']}], 'bqb_hasPart': [{'resources': ['https://identifiers.org/uniprot/P69905', 'https://identifiers.org/uniprot/P68871', 'https://identifiers.org/kegg.compound/C00032']}, {'resources': ['https://identifiers.org/uniprot/P69905', 'https://www.uniprot.org/uniprot/P68871', 'https://identifiers.org/chebi/CHEBI:17627'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/000000']}]}}]}" + + +def test_reading_xml(): + model = read_sbml_model("cobra/test/data/e_coli_core_for_annotation.xml") + assert model.annotation == { + 'taxonomy': ['511145'], + 'bigg.model': ['e_coli_core'], + 'doi': ['10.1128/ecosalplus.10.2.1'], + 'ncbigi': ['gi:16128336'] + } + assert str(model.annotation.cvterms) == "{'bqb_hasTaxon': [{'resources': ['http://identifiers.org/taxonomy/511145']}], 'bqm_is': [{'resources': ['http://identifiers.org/bigg.model/e_coli_core'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/ECO:0000004']}]}}], 'bqm_isDescribedBy': [{'resources': ['http://identifiers.org/doi/10.1128/ecosalplus.10.2.1']}, {'resources': ['http://identifiers.org/ncbigi/gi:16128336']}]}" + assert str(model.annotation.history) == "{'creators': [{'first_name': 'Matthias', 'last_name': 'Koenig', 'email': 'koenigmx@hu-berlin.de', 'organization_name': 'Humboldt-University Berlin, Institute for Theoretical Biology'}], 'created': '2019-03-06T14:40:55Z', 'modified': ['2019-03-06T14:40:55Z']}" + + +def test_writing_xml(): + model = read_sbml_model("cobra/test/data/e_coli_core_for_annotation.xml") + assert write_sbml_model(model, "cobra/core/metadata/examples/e_coli_core_writing.xml") is None + + +def test_write_json(): + model = read_sbml_model("cobra/test/data/e_coli_core_for_annotation.xml") + assert save_json_model(model, "cobra/core/metadata/examples/e_coli_core_json_writing.json", False, True) is None + + +def test_read_new_json_model(): + model = load_json_model("cobra/core/metadata/examples/e_coli_core_json_writing.json") + assert model.annotation == { + 'taxonomy': ['511145'], + 'bigg.model': ['e_coli_core'], + 'doi': ['10.1128/ecosalplus.10.2.1'], + 'ncbigi': ['gi:16128336'] + } + assert str(model.annotation.cvterms) == "{'bqb_hasTaxon': [{'resources': ['http://identifiers.org/taxonomy/511145']}], 'bqm_is': [{'resources': ['http://identifiers.org/bigg.model/e_coli_core'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/ECO:0000004']}]}}], 'bqm_isDescribedBy': [{'resources': ['http://identifiers.org/doi/10.1128/ecosalplus.10.2.1']}, {'resources': ['http://identifiers.org/ncbigi/gi:16128336']}]}" + assert str(model.annotation.history) == "{'creators': [{'first_name': 'Matthias', 'last_name': 'Koenig', 'email': 'koenigmx@hu-berlin.de', 'organization_name': 'Humboldt-University Berlin, Institute for Theoretical Biology'}], 'created': '2019-03-06T14:40:55Z', 'modified': ['2019-03-06T14:40:55Z']}" + + +def test_read_old_json_model(): + model = load_json_model("cobra/test/data/mini.json") + meta = model.metabolites[0] + assert meta.annotation == { + 'bigg.metabolite': ['13dpg'], + 'biocyc': ['DPG'], + 'chebi': ['CHEBI:16001', + 'CHEBI:1658', + 'CHEBI:20189', + 'CHEBI:57604', + 'CHEBI:11881'], + 'hmdb': ['HMDB01270'], + 'kegg.compound': ['C00236'], + 'pubchem.substance': ['3535'], + 'reactome': ['REACT_29800'], + 'seed.compound': ['cpd00203'], + 'unipathway.compound': ['UPC00236'] + } + assert str(meta.annotation.cvterms) == "{'bqb_is': [{'resources': ['https://identifiers.org/bigg.metabolite/13dpg', 'https://identifiers.org/biocyc/DPG', 'https://identifiers.org/chebi/CHEBI:16001', 'https://identifiers.org/chebi/CHEBI:1658', 'https://identifiers.org/chebi/CHEBI:20189', 'https://identifiers.org/chebi/CHEBI:57604', 'https://identifiers.org/chebi/CHEBI:11881', 'https://identifiers.org/hmdb/HMDB01270', 'https://identifiers.org/kegg.compound/C00236', 'https://identifiers.org/pubchem.substance/3535', 'https://identifiers.org/reactome/REACT_29800', 'https://identifiers.org/seed.compound/cpd00203', 'https://identifiers.org/unipathway.compound/UPC00236']}]}" diff --git a/cobra/io/dict.py b/cobra/io/dict.py index f65868d4a..21e5ea43a 100644 --- a/cobra/io/dict.py +++ b/cobra/io/dict.py @@ -88,7 +88,7 @@ def _annotation_to_dict(annotation): if 'sbo' in annotation and annotation['sbo'] != []: final_dict['sbo'] = annotation['sbo'] - + return final_dict @@ -96,9 +96,14 @@ def _extract_annotation(data): cvterms = data["cvterms"] if "cvterms" in data else None history = data["history"] if "history" in data else None keyValueDict = data["history"] if "keyValueDict" in data else None - annotation = MetaData(cvterms, history, keyValueDict) - if "sbo" in data: - annotation["sbo"] = data["sbo"] + + if cvterms is None and history is None and keyValueDict is None: + annotation = MetaData() + annotation = data + else: + annotation = MetaData(cvterms, history, keyValueDict) + if "sbo" in data: + annotation["sbo"] = data["sbo"] return annotation diff --git a/cobra/test/data/e_coli_core_for_annotation.xml b/cobra/test/data/e_coli_core_for_annotation.xml new file mode 100644 index 000000000..5c06bc011 --- /dev/null +++ b/cobra/test/data/e_coli_core_for_annotation.xml @@ -0,0 +1,8328 @@ + + + + + +
+
+

+
e_coli_core - Escherichia coli str. K-12 substr. MG1655
+

+
+
+ + + + + +

Description

+
+

This is a metabolism model of Escherichia coli str. K-12 substr. MG1655 in + SBML format.

+
+
The content of this model has been carefully created in a manual research effort. This file has been exported from the software + COBRApy and further processed with the + JSBML-based + ModelPolisher application.
+
This file has been produced by the + Systems Biology Research Group using + BiGG Models knowledge-base version of Feb 24, 2018, where it is currently hosted and + identified by: + e_coli_core.
+

Terms of use

+
Copyright © 2017 The Regents of the University of California.
+
+

Redistribution and use of any part of this model from BiGG Models knowledge-base, with or without modification, are permitted provided that the following conditions are met: +

    +
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. +
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided + with the distribution.
    3. +
This model is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

+

For specific licensing terms about this particular model and regulations of commercial use, see + this model in BiGG Models knowledge-base.

+
+

References

When using content from BiGG Models knowledge-base in your research works, please cite +
+
King ZA, Lu JS, Dräger A, Miller PC, Federowicz S, Lerman JA, Ebrahim A, Palsson BO, and Lewis NE. (2015). +
BiGG Models: A platform for integrating, standardizing, and sharing genome-scale models. + Nucl Acids Res. + doi:10.1093/nar/gkv1049
+
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+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + From a6e2f8a2320bb05cc13fc0183b1c33e475a6e740 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 25 Jun 2020 16:22:02 +0200 Subject: [PATCH 20/76] updated history --- cobra/core/metadata/cvterm.py | 2 + cobra/core/metadata/history.py | 93 +- cobra/core/metadata/metadata.py | 3 +- cobra/core/metadata/test/__init__.py | 0 .../cvterms_alternative.json | 0 .../{examples => test}/cvterms_nested.json | 0 .../test/e_coli_core_json_writing.json | 8853 +++++++++++++++++ cobra/core/metadata/test/test_history.py | 21 + .../{examples => test}/test_metadata.py | 78 +- cobra/io/json.py | 10 +- 10 files changed, 8986 insertions(+), 74 deletions(-) create mode 100644 cobra/core/metadata/test/__init__.py rename cobra/core/metadata/{examples => test}/cvterms_alternative.json (100%) rename cobra/core/metadata/{examples => test}/cvterms_nested.json (100%) create mode 100644 cobra/core/metadata/test/e_coli_core_json_writing.json create mode 100644 cobra/core/metadata/test/test_history.py rename cobra/core/metadata/{examples => test}/test_metadata.py (78%) diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 98c17bc8f..1b219c061 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -95,6 +95,8 @@ class CVTerms(MutableMapping): ], ... } + + FIXME: proper equality checks """ def __init__(self, data: 'dict' = None): diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index 09d5406f0..cd0b96e75 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -1,32 +1,19 @@ # -*- coding: utf-8 -*- -from __future__ import absolute_import - import datetime -from collections.abc import MutableMapping, MutableSequence - - -def validateDate(date_text): - """Validate if the date format is of type w3cdtf ISO 8601""" - if not isinstance(date_text, str): - raise TypeError("The date passed must be of type string: {}".format(date_text)) - - try: - datetime.datetime.strptime(date_text, '%Y-%m-%dT%H:%M:%S%z') - except ValueError as e: - raise ValueError(str(e)) - return True +from collections.abc import MutableSequence class History(object): """ - Class representation of history of a given component i.e. creator, - created date and modification dates. + Class representation of history of a given component. + The history allows to store creator, created date and + modification dates. Parameters ---------- creator : dict - A dictionary containong details of creator's name, email and + A dictionary containing details of creator's name, email and organisation name created : string The date when component is created in W3CDTF ISO 8601 format @@ -47,15 +34,14 @@ class History(object): def __init__(self, creators: 'ListOfCreators' = None, created: 'str' = None, modified: 'ModifiedHistory' = None): - self._creators = ListOfCreators(creators) - self._modified = ModifiedHistory(modified) + self._creators = list() # FIXME ListOfCreators(creators) + self._modified = list(DateTime) # ModifiedHistory(modified) if created is None: - self._created = None + self._created = None # DateTime else: validateDate(created) self._created = created - @staticmethod def parse_history(data) -> 'History': if data is None: @@ -109,7 +95,8 @@ def __repr__(self): return str({"creators": self.creators, "created": self.created, "modified": self.modified}) - +''' +FIXME: remove, use simple list class ListOfCreators(MutableSequence): """A list extension to store each creator's info @@ -172,20 +159,14 @@ def __str__(self): def __repr__(self): return '{}'.format(self._sequence) - +''' class Creator(object): """Class representation of a Creator Parameters ---------- - creator_dict : dict containing info about creator - { - "first_name" : "abc", - "last_name" : "abc", - "email" : "abc", - "organization_name" : "abc" - } + Attributes ---------- first_name : str, @@ -193,32 +174,52 @@ class Creator(object): email : str, organization_name : str """ + def __init__(self, first_name: str = None, last_name: str = None, + email: str = None, organization_name: str = None): - def __init__(self, creator_dict=None): - if creator_dict is None: - creator_dict = {} - if not isinstance(creator_dict, dict): - raise TypeError("The value passed for creator must " - "be of type dict: {}".format(creator_dict)) - self.first_name = creator_dict["first_name"] if "first_name" in creator_dict else None - self.last_name = creator_dict["last_name"] if "last_name" in creator_dict else None - self.email = creator_dict["email"] if "email" in creator_dict else None - self.organization_name = creator_dict["organization_name"] if "organization_name" in creator_dict else None + self.first_name = first_name + self.last_name = last_name + self.email = email + self.organization_name = organization_name + @staticmethod def parse_creator(data) -> 'Creator': - if data is None or isinstance(data, dict): - return Creator(data) + if data is None: + return Creator() + elif isinstance(data, dict): + return Creator(**data) elif isinstance(data, Creator): return data else: raise TypeError("Invalid format for Creator: {}".format(data)) def __str__(self): - return str({"first_name": self.first_name, "last_name": self.last_name, "email": self.email, "organization_name": self.organization_name}) + return str({ + "first_name": self.first_name, + "last_name": self.last_name, + "email": self.email, + "organization_name": self.organization_name} + ) def __repr__(self): - return str({"first_name": self.first_name, "last_name": self.last_name, "email": self.email, "organization_name": self.organization_name}) + return self.__str__() + + +class DateTime(object): + @staticmethod + def validateDate(date_text): + """Validate if the date format is of type w3cdtf ISO 8601""" + if not isinstance(date_text, str): + raise TypeError("The date passed must be of type string: {}".format(date_text)) + try: + datetime.datetime.strptime(date_text, '%Y-%m-%dT%H:%M:%S%z') + except ValueError as e: + raise ValueError(str(e)) + return True + + +# FIXME: remove class ModifiedHistory(MutableSequence): """A list extension to store modification dates. Only Restricted type of entries are possible. @@ -267,3 +268,5 @@ def __str__(self): def __repr__(self): return '{}'.format(self._sequence) + + diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index c5d8a75ff..11262ac28 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -64,7 +64,8 @@ def __getitem__(self, key): def __setitem__(self, key, value): if key == "sbo": - self.cvterms._annotations[key] = value + # FIXME: list + self.annotations[key] = value return else: self._cvterms.add_simple_annotations({key: value}) diff --git a/cobra/core/metadata/test/__init__.py b/cobra/core/metadata/test/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/cobra/core/metadata/examples/cvterms_alternative.json b/cobra/core/metadata/test/cvterms_alternative.json similarity index 100% rename from cobra/core/metadata/examples/cvterms_alternative.json rename to cobra/core/metadata/test/cvterms_alternative.json diff --git 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K-12 substr. MG1655", + "notes": { + "For specific licensing terms about this particular model and regulations of commercial use, see\n this model in BiGG Models knowledge-base.", + "Redistribution and use of any part of this model from BiGG Models knowledge-base, with or without modification, are permitted provided that the following conditions are met": "
    \n
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. \n
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided\n with the distribution.
    3. \n
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@@ +from cobra.core.model import Object +from cobra.core.metadata.history import History, Creator + + +def test_create_history(): + h = History( + + ) + + + assert 0 == 1 + +def test_create_creator(): + h = Creator( + first_name="Matthias", + last_name="Koenig", + organization_name="HU", + email="test@test.com" + ) + assert h.first_name == "Matthias" + # FIXME: simple test; \ No newline at end of file diff --git a/cobra/core/metadata/examples/test_metadata.py b/cobra/core/metadata/test/test_metadata.py similarity index 78% rename from cobra/core/metadata/examples/test_metadata.py rename to cobra/core/metadata/test/test_metadata.py index 1be23d6c3..404964042 100644 --- a/cobra/core/metadata/examples/test_metadata.py +++ b/cobra/core/metadata/test/test_metadata.py @@ -1,40 +1,57 @@ +""" +Tests for the metadata structures +""" + from cobra.core.species import Species from cobra.core.metadata import * import pytest +import os import json from pathlib import Path from cobra.io import read_sbml_model, write_sbml_model, load_json_model, save_json_model -def test_annotation_working(): +from cobra.test import data_dir +metadata_examples_dir = Path(__file__).parent.parent / "examples" + + +# FIXME: sbo terms have to be in a list; + +def test_annotation(): # a cobra component s = Species() - assert s.annotation == {} # nothing set for annotation, so empty dict + assert s.annotation == {} # nothing set for annotation, so empty dict - # setting annotation via old format + # setting annotation via old annotation format s.annotation["chebi"] = ["CHEBI:43215", "CHEBI:11881"] + + # checking old (fixed) annotation format assert s.annotation == {"chebi": ["CHEBI:43215", "CHEBI:11881"]} + + # checking new cvterms cvt = CVTerms({'bqb_is': [ {'resources': ['https://identifiers.org/chebi/CHEBI:43215', 'https://identifiers.org/chebi/CHEBI:11881'] } ] - }) + }) assert str(s.annotation.cvterms) == str(cvt) == "{'bqb_is': [{'resources': ['https://identifiers.org/chebi/CHEBI:43215', 'https://identifiers.org/chebi/CHEBI:11881']}]}" - # testing sbo term + # adding an SBO term s.annotation["sbo"] = "SBO:0000123" + assert "chebi" in s.annotation + assert "sbo" in s.annotation assert s.annotation == {'chebi': ['CHEBI:43215', 'CHEBI:11881'], 'sbo': 'SBO:0000123' } - assert "chebi" in s.annotation - assert "sbo" in s.annotation - +def test_nested_annotation(): # testing via cvterms with open(Path(__file__).parent / f"cvterms_nested.json", "r") as f_cvterms: cvterms_data = json.load(f_cvterms) + + s = Species() s.annotation.add_cvterms(cvterms_data) assert s.annotation == {'chebi': ['CHEBI:43215', @@ -48,33 +65,48 @@ def test_annotation_working(): 'kegg.compound': ['C00032'] } + # check cvterms assert str(s.annotation.cvterms) == "{'bqb_is': [{'resources': ['https://identifiers.org/chebi/CHEBI:43215', 'https://identifiers.org/chebi/CHEBI:11881']}], 'bqb_hasPart': [{'resources': ['https://identifiers.org/uniprot/P69905', 'https://identifiers.org/uniprot/P68871', 'https://identifiers.org/kegg.compound/C00032']}, {'resources': ['https://identifiers.org/uniprot/P69905', 'https://www.uniprot.org/uniprot/P68871', 'https://identifiers.org/chebi/CHEBI:17627'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/000000']}]}}]}" -def test_reading_xml(): - model = read_sbml_model("cobra/test/data/e_coli_core_for_annotation.xml") - assert model.annotation == { - 'taxonomy': ['511145'], - 'bigg.model': ['e_coli_core'], - 'doi': ['10.1128/ecosalplus.10.2.1'], - 'ncbigi': ['gi:16128336'] - } +def _read_ecoli_annotation_model(): + test_xml = os.path.join(data_dir, "e_coli_core_for_annotation.xml") + model = read_sbml_model(test_xml) + return model + + +def test_cvterms_from_ecoli_xml(): + model = _read_ecoli_annotation_model() assert str(model.annotation.cvterms) == "{'bqb_hasTaxon': [{'resources': ['http://identifiers.org/taxonomy/511145']}], 'bqm_is': [{'resources': ['http://identifiers.org/bigg.model/e_coli_core'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/ECO:0000004']}]}}], 'bqm_isDescribedBy': [{'resources': ['http://identifiers.org/doi/10.1128/ecosalplus.10.2.1']}, {'resources': ['http://identifiers.org/ncbigi/gi:16128336']}]}" + + # check backwards compatibility + assert model.annotation == { + 'taxonomy': ['511145'], + 'bigg.model': ['e_coli_core'], + 'doi': ['10.1128/ecosalplus.10.2.1'], + 'ncbigi': ['gi:16128336'] + } + + +def test_history_from_ecoli_xml(): + model = _read_ecoli_annotation_model() assert str(model.annotation.history) == "{'creators': [{'first_name': 'Matthias', 'last_name': 'Koenig', 'email': 'koenigmx@hu-berlin.de', 'organization_name': 'Humboldt-University Berlin, Institute for Theoretical Biology'}], 'created': '2019-03-06T14:40:55Z', 'modified': ['2019-03-06T14:40:55Z']}" -def test_writing_xml(): - model = read_sbml_model("cobra/test/data/e_coli_core_for_annotation.xml") - assert write_sbml_model(model, "cobra/core/metadata/examples/e_coli_core_writing.xml") is None +def test_writing_xml(tmp_path): + model = _read_ecoli_annotation_model() + assert write_sbml_model(model, tmp_path / "e_coli_core_writing.xml") is None def test_write_json(): - model = read_sbml_model("cobra/test/data/e_coli_core_for_annotation.xml") - assert save_json_model(model, "cobra/core/metadata/examples/e_coli_core_json_writing.json", False, True) is None + model = _read_ecoli_annotation_model() + json_path = metadata_examples_dir / "e_coli_core_json_writing.json" + assert save_json_model(model, json_path, sort=False, pretty=True) is None def test_read_new_json_model(): - model = load_json_model("cobra/core/metadata/examples/e_coli_core_json_writing.json") + json_path = metadata_examples_dir / "e_coli_core_json_writing.json" + model = load_json_model(json_path) assert model.annotation == { 'taxonomy': ['511145'], 'bigg.model': ['e_coli_core'], @@ -86,7 +118,7 @@ def test_read_new_json_model(): def test_read_old_json_model(): - model = load_json_model("cobra/test/data/mini.json") + model = load_json_model(Path(data_dir) / "mini.json") meta = model.metabolites[0] assert meta.annotation == { 'bigg.metabolite': ['13dpg'], diff --git a/cobra/io/json.py b/cobra/io/json.py index ae20751bf..8a4472f9b 100644 --- a/cobra/io/json.py +++ b/cobra/io/json.py @@ -3,7 +3,7 @@ from __future__ import absolute_import from six import string_types - +from pathlib import Path from cobra.io.dict import model_from_dict, model_to_dict @@ -76,7 +76,7 @@ def save_json_model(model, filename, sort=False, pretty=False, **kwargs): ---------- model : cobra.Model The cobra model to represent. - filename : str or file-like + filename : str or file-like or Path File path or descriptor that the JSON representation should be written to. sort : bool, optional @@ -105,7 +105,7 @@ def save_json_model(model, filename, sort=False, pretty=False, **kwargs): "allow_nan": False} dump_opts.update(**kwargs) - if isinstance(filename, string_types): + if isinstance(filename, (string_types, Path)): with open(filename, "w") as file_handle: json.dump(obj, file_handle, **dump_opts) else: @@ -118,7 +118,7 @@ def load_json_model(filename): Parameters ---------- - filename : str or file-like + filename : str or file-like or Path File path or descriptor that contains the JSON document describing the cobra model. @@ -131,7 +131,7 @@ def load_json_model(filename): -------- from_json : Load from a string. """ - if isinstance(filename, string_types): + if isinstance(filename, (string_types, Path)): with open(filename, "r") as file_handle: return model_from_dict(json.load(file_handle)) else: From 23f96997453dcd416cc14fd80671698cb37e5156 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Sun, 28 Jun 2020 17:02:03 +0530 Subject: [PATCH 21/76] fixing broken tests --- cobra/core/metadata/__init__.py | 2 +- cobra/core/metadata/cvterm.py | 24 ++- cobra/core/metadata/history.py | 154 +++++++++++------- cobra/core/metadata/keyvaluepair.py | 31 ++-- cobra/core/metadata/metadata.py | 13 +- cobra/core/metadata/test/test_history.py | 65 +++++++- cobra/core/metadata/test/test_keyvaluepair.py | 44 +++++ cobra/core/metadata/test/test_metadata.py | 26 +-- cobra/io/dict.py | 6 +- cobra/io/sbml.py | 54 ++++-- cobra/manipulation/validate.py | 7 +- cobra/medium/boundary_types.py | 4 +- cobra/test/data/mini.pickle | Bin 32200 -> 79058 bytes cobra/test/data/salmonella.pickle | Bin 2438518 -> 3294009 bytes cobra/test/data/valid_annotation_format.json | 6 +- cobra/test/test_io/test_annotation.py | 20 +-- cobra/test/test_io/test_annotation_format.py | 6 +- cobra/test/test_io/test_sbml.py | 38 ++--- cobra/test/test_manipulation.py | 8 +- cobra/test/test_medium.py | 1 + 20 files changed, 332 insertions(+), 177 deletions(-) create mode 100644 cobra/core/metadata/test/test_keyvaluepair.py diff --git a/cobra/core/metadata/__init__.py b/cobra/core/metadata/__init__.py index aa443ecfe..5815e7bce 100644 --- a/cobra/core/metadata/__init__.py +++ b/cobra/core/metadata/__init__.py @@ -3,6 +3,6 @@ from __future__ import absolute_import from cobra.core.metadata.cvterm import CVTerm, CVTerms, Qualifier, CVList, ExternalResources -from cobra.core.metadata.history import History +from cobra.core.metadata.history import History, DateTime, Creator from cobra.core.metadata.keyvaluepair import ListOfKeyValue from cobra.core.metadata.metadata import MetaData diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 1b219c061..c62bfc15b 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -189,7 +189,12 @@ def add_simple_annotations(self, data: None): for key, value in data.items(): if key == "sbo": - self._annotations[key] = value + if isinstance(value, str): + self._annotations[key] = [value] + elif isinstance(value, list): + self._annotations[key] = value + else: + raise TypeError("'sbo' terms must be wrapped inside a list: {}".format(value)) continue # if single identifiers are put directly as string, @@ -205,11 +210,16 @@ def add_simple_annotations(self, data: None): # reset the data of annotations corresponding to this key self._annotations[key] = [] for identifier in value: - if not isinstance(identifier, str): - raise TypeError("The identifier passed must be of type string: {}".format(identifier)) cvterm = CVTerm() - cvterm.uri = "https://identifiers.org/" + key + "/" + identifier - cvterm.qualifier = Qualifier["bqb_is"] + if isinstance(identifier, str): + cvterm.uri = "https://identifiers.org/" + key + "/" + identifier + cvterm.qualifier = Qualifier["bqb_is"] + elif isinstance(identifier, list): + cvterm.uri = "https://identifiers.org/" + key + "/" + identifier[1] + cvterm.qualifier = Qualifier[identifier[0]] + else: + raise TypeError("The identifier passed must be of \ + type string: {}".format(identifier)) self.add_cvterm(cvterm, 0) @property @@ -219,8 +229,8 @@ def annotations(self): @annotations.setter def annotations(self, value): raise ValueError("The setting of annotation in this way " - "is not allowed. Either use annotation.add_cvterm()" - " or annotation.add_cvterms() to add resources.") + "is not allowed. Either use annotation.add_cvterm()" + " or annotation.add_cvterms() to add resources.") def __getitem__(self, key): if key not in Qualifier.__members__: diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index cd0b96e75..5b662d30a 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -1,7 +1,7 @@ # -*- coding: utf-8 -*- import datetime -from collections.abc import MutableSequence +from typing import List class History(object): @@ -32,15 +32,18 @@ class History(object): """ - def __init__(self, creators: 'ListOfCreators' = None, created: 'str' = None, - modified: 'ModifiedHistory' = None): - self._creators = list() # FIXME ListOfCreators(creators) - self._modified = list(DateTime) # ModifiedHistory(modified) + def __init__(self, creators: 'list' = None, created: 'DateTime' = None, + modified: 'list' = None): + if creators is None: + creators = [] + self._creators: List(Creator) = list(creators) + if modified is None: + modified = [] + self._modified: List(DateTime) = list(modified) if created is None: - self._created = None # DateTime + self._created = None else: - validateDate(created) - self._created = created + self._created = DateTime(created) @staticmethod def parse_history(data) -> 'History': @@ -62,8 +65,10 @@ def created(self): @created.setter def created(self, value): - validateDate(value) - self._created = value + if not isinstance(value, DateTime): + raise TypeError("Created date must be of type DateTime: {}".format(value)) + else: + self._created = value @property def creators(self): @@ -71,7 +76,10 @@ def creators(self): @creators.setter def creators(self, value): - self._creators = ListOfCreators(value) + if not isinstance(value, list): + raise TypeError("Creators must be wrapped inside a list: {}".format(value)) + else: + self._creators = value @property def modified(self): @@ -79,7 +87,10 @@ def modified(self): @modified.setter def modified(self, value): - self._modified = ModifiedHistory(value) + if not isinstance(value, list): + raise TypeError("Modified dates must be wrapped inside a list: {}".format(value)) + else: + self._modified = value def isSetHistory(self): if self.created == None and len(self.creators) == 0 and len(self.modified) == 0: @@ -88,12 +99,11 @@ def isSetHistory(self): return True def __str__(self): - return str({"creators": self.creators, "created": self.created, - "modified": self.modified}) + return str({"creators": self.creators, "created": self.created.getDateString(), + "modified": [(modified_date.getDateString()) for modified_date in self.modified]}) def __repr__(self): - return str({"creators": self.creators, "created": self.created, - "modified": self.modified}) + return self.__str__() ''' FIXME: remove, use simple list @@ -206,6 +216,20 @@ def __repr__(self): class DateTime(object): + + def __init__(self, date_text: 'str' = None): + if date_text is None: + date_text = "2000-01-01T00:00:00+00:00" + self.validateDate(date_text) + self._date = date_text + + def getDateString(self): + return self._date + + def setDateFromString(self, value): + self.validateDate(value) + self._date = value + @staticmethod def validateDate(date_text): """Validate if the date format is of type w3cdtf ISO 8601""" @@ -218,55 +242,59 @@ def validateDate(date_text): raise ValueError(str(e)) return True - -# FIXME: remove -class ModifiedHistory(MutableSequence): - """A list extension to store modification dates. Only Restricted - type of entries are possible. - - Parameters - ---------- - modifiedList : list containing modification dates in W3CDTF ISO - 8601 format - """ - - def __init__(self, modifiedList=None): - if modifiedList is None: - modifiedList = [] - self._sequence = list() - if not isinstance(modifiedList, list): - raise TypeError("The dates passed must be inside a list: {}".format(modifiedList)) - for item in modifiedList: - if not isinstance(item, str): - raise ValueError("Each date must be of type string: {}".format(item)) - validateDate(item) - self._sequence.append(item) - - def __len__(self): - return len(self._sequence) - - def __delitem__(self, index): - del self._sequence[index] - - def insert(self, index, value): - validateDate(value) - self._sequence.insert(index, value) - - def append(self, value): - validateDate(value) - self._sequence.append(value) - - def __setitem__(self, index, value): - validateDate(value) - self._sequence[index] = value - - def __getitem__(self, index): - return self._sequence[index] - def __str__(self): - return str(self._sequence) + return self._date def __repr__(self): - return '{}'.format(self._sequence) + return self._date +# FIXME: remove +# class ModifiedHistory(MutableSequence): +# """A list extension to store modification dates. Only Restricted +# type of entries are possible. +# +# Parameters +# ---------- +# modifiedList : list containing modification dates in W3CDTF ISO +# 8601 format +# """ +# +# def __init__(self, modifiedList=None): +# if modifiedList is None: +# modifiedList = [] +# self._sequence = list() +# if not isinstance(modifiedList, list): +# raise TypeError("The dates passed must be inside a list: {}".format(modifiedList)) +# for item in modifiedList: +# if not isinstance(item, str): +# raise ValueError("Each date must be of type string: {}".format(item)) +# validateDate(item) +# self._sequence.append(item) +# +# def __len__(self): +# return len(self._sequence) +# +# def __delitem__(self, index): +# del self._sequence[index] +# +# def insert(self, index, value): +# validateDate(value) +# self._sequence.insert(index, value) +# +# def append(self, value): +# validateDate(value) +# self._sequence.append(value) +# +# def __setitem__(self, index, value): +# validateDate(value) +# self._sequence[index] = value +# +# def __getitem__(self, index): +# return self._sequence[index] +# +# def __str__(self): +# return str(self._sequence) +# +# def __repr__(self): +# return '{}'.format(self._sequence) diff --git a/cobra/core/metadata/keyvaluepair.py b/cobra/core/metadata/keyvaluepair.py index e922dc973..e3f292482 100644 --- a/cobra/core/metadata/keyvaluepair.py +++ b/cobra/core/metadata/keyvaluepair.py @@ -25,7 +25,7 @@ def __init__(self, keyvaluelist=None): if isinstance(item, KeyValueDict): self._sequence.append(item) elif isinstance(item, dict): - self._sequence.append(KeyValueDict(item)) + self._sequence.append(KeyValueDict(**item)) else: raise TypeError("The data passed for KeyValuepair " "indexed %s has invalid format" @@ -48,7 +48,7 @@ def insert(self, index, value): if isinstance(value, KeyValueDict): self._sequence.insert(index, value) elif isinstance(value, dict): - self._sequence.insert(index, KeyValueDict(value)) + self._sequence.insert(index, KeyValueDict(**value)) else: raise TypeError("The data passed for KeyValuePair " "has invalid format: {}".format(value)) @@ -57,7 +57,7 @@ def append(self, value): if isinstance(value, KeyValueDict): self._sequence.append(value) elif isinstance(value, dict): - self._sequence.append(KeyValueDict(value)) + self._sequence.append(KeyValueDict(**value)) else: raise TypeError("The data passed for KeyValuePair " "has invalid format: {}".format(value)) @@ -66,7 +66,7 @@ def __setitem__(self, index, value): if isinstance(value, KeyValueDict): self._sequence[index] = value elif isinstance(value, dict): - self._sequence[index] = KeyValueDict(value) + self._sequence[index] = KeyValueDict(**value) else: raise TypeError("The data passed for KeyValuePair " "has invalid format: {}".format(value)) @@ -83,17 +83,13 @@ def __repr__(self): class KeyValueDict(object): - def __init__(self, data): - if data is None: - data = {} - if isinstance(data, dict): - self._key = data["key"] if "key" in data else None - self._value = data["value"] if "value" in data else None - self._uri = data["uri"] if "uri" in data else None - self._id = data["id"] if "id" in data else None - self._name = data["name"] if "name" in data else None - else: - raise TypeError("Invalid format passed for KeyValueDict: {}".format(data)) + def __init__(self, id: str = None, name: str = None, key: str = None, + value: str = None, uri: str = None): + self._key = key + self._value = value + self._uri = uri + self._id = id + self._name = name @staticmethod def parse_keyValueDict(data) -> 'KeyValueDict': @@ -103,7 +99,7 @@ def parse_keyValueDict(data) -> 'KeyValueDict': elif isinstance(data, KeyValueDict): return data elif isinstance(data, dict): - return KeyValueDict(data) + return KeyValueDict(**data) else: raise TypeError("Invalid format for KeyValueDict: '{}'".format(data)) @@ -167,5 +163,4 @@ def __str__(self): "value": self.value, "uri": self.uri}) def __repr__(self): - return str({"id": self.id, "name": self.name, "key": self.key, - "value": self.value, "uri": self.uri}) + return self.__str__() diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index 11262ac28..c3e3c0076 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -60,13 +60,20 @@ def annotations(self): return self.cvterms.annotations def __getitem__(self, key): + if key == "sbo" and len(self.annotations[key]) == 0: + value = self._cvterms._annotations[key] + del self._cvterms._annotations[key] + return value return self.annotations[key] def __setitem__(self, key, value): if key == "sbo": - # FIXME: list - self.annotations[key] = value - return + if isinstance(value, str): + self._cvterms._annotations[key] = [value] + elif isinstance(value, list): + self._cvterms._annotations[key] = value + else: + raise TypeError("'sbo' terms must be wrapped inside a list: {}".format(value)) else: self._cvterms.add_simple_annotations({key: value}) diff --git a/cobra/core/metadata/test/test_history.py b/cobra/core/metadata/test/test_history.py index 8740d626b..0c50aeb74 100644 --- a/cobra/core/metadata/test/test_history.py +++ b/cobra/core/metadata/test/test_history.py @@ -1,21 +1,70 @@ -from cobra.core.model import Object -from cobra.core.metadata.history import History, Creator +import pytest +from cobra.core.metadata.history import History, Creator, DateTime +from cobra.io import read_sbml_model +import os +from pathlib import Path -def test_create_history(): - h = History( +from cobra.test import data_dir +metadata_examples_dir = Path(__file__).parent.parent / "examples" + +def _read_ecoli_annotation_model(): + test_xml = os.path.join(data_dir, "e_coli_core_for_annotation.xml") + model = read_sbml_model(test_xml) + return model +def test_create_history(): + history = History( + creators = [ + { + "first_name" : "Matthias", + "last_name" : "Koenig", + "organization_name" : "HU", + "email" : "test@test.com" + }, + { + "first_name" : "Andreas", + "last_name" : "Draeger", + "organization_name" : "University of Tübingen", + "email" : "test2@test2.com" + } + ], + created = "2020-06-26T02:34:30+05:30", + modified = [ + "2020-06-26T12:34:11+00:00", + "2020-06-26T00:34:11+05:30" + ] ) + assert len(history.creators) == 2 + assert type(history.created) == DateTime + assert history.created.getDateString() == "2020-06-26T02:34:30+05:30" + assert len(history.modified) == 2 - assert 0 == 1 +def test_history_from_ecoli_xml(): + model = _read_ecoli_annotation_model() + assert str(model.annotation.history) == "{'creators': [{'first_name': 'Matthias', 'last_name': 'Koenig', 'email': 'koenigmx@hu-berlin.de', 'organization_name': 'Humboldt-University Berlin, Institute for Theoretical Biology'}], 'created': '2019-03-06T14:40:55Z', 'modified': ['2019-03-06T14:40:55Z']}" + def test_create_creator(): - h = Creator( + creator = Creator( first_name="Matthias", last_name="Koenig", organization_name="HU", email="test@test.com" ) - assert h.first_name == "Matthias" - # FIXME: simple test; \ No newline at end of file + assert creator.first_name == "Matthias" + assert creator.last_name == "Koenig" + assert creator.email == "test@test.com" + assert creator.organization_name == "HU" + + +def test_DateTime(): + # valid date + date = DateTime("2020-06-26T02:34:11+05:30") + assert date.getDateString() == "2020-06-26T02:34:11+05:30" + # invalid date + with pytest.raises(ValueError): + date.setDateFromString("2020-06-26T02:34:70+05:30") + # valid date + assert date.setDateFromString("2020-06-26T12:34:11+00:00") is None diff --git a/cobra/core/metadata/test/test_keyvaluepair.py b/cobra/core/metadata/test/test_keyvaluepair.py new file mode 100644 index 000000000..8db0251cc --- /dev/null +++ b/cobra/core/metadata/test/test_keyvaluepair.py @@ -0,0 +1,44 @@ +import pytest + +from cobra.core.metadata.keyvaluepair import ListOfKeyValue, KeyValueDict + + +def test_keyvaluedict(): + keyvaluedict = KeyValueDict.parse_keyValueDict( + { + "id": "KV_id", + "name": "abc_xyz", + "key": "keyX", + "value": "45", + "uri": "https://tinyurl.com/ybyr7b62" + } + ) + assert keyvaluedict.id == "KV_id" + assert keyvaluedict.name == "abc_xyz" + assert keyvaluedict.key == "keyX" + assert keyvaluedict.value == "45" + assert keyvaluedict.uri == "https://tinyurl.com/ybyr7b62" + with pytest.raises(TypeError): + keyvaluedict.value = 45 + + +def test_listofKeyValue(): + listofkeyvalue = ListOfKeyValue( + [ + { + "id": "KV_id", + "name": "abc_xyz", + "key": "keyX", + "value": "45", + "uri": "https://tinyurl.com/ybyr7b62" + }, + { + "id": "KV_id2", + "name": "abc_xyz2", + "key": "keyY", + "value": "48", + "uri": "https://tinyurl2.com/ybyr7b62" + } + ] + ) + assert len(listofkeyvalue) == 2 diff --git a/cobra/core/metadata/test/test_metadata.py b/cobra/core/metadata/test/test_metadata.py index 404964042..6e85dd4c4 100644 --- a/cobra/core/metadata/test/test_metadata.py +++ b/cobra/core/metadata/test/test_metadata.py @@ -14,8 +14,6 @@ metadata_examples_dir = Path(__file__).parent.parent / "examples" -# FIXME: sbo terms have to be in a list; - def test_annotation(): # a cobra component s = Species() @@ -37,13 +35,13 @@ def test_annotation(): assert str(s.annotation.cvterms) == str(cvt) == "{'bqb_is': [{'resources': ['https://identifiers.org/chebi/CHEBI:43215', 'https://identifiers.org/chebi/CHEBI:11881']}]}" # adding an SBO term - s.annotation["sbo"] = "SBO:0000123" + s.annotation["sbo"] = ["SBO:0000123"] assert "chebi" in s.annotation assert "sbo" in s.annotation assert s.annotation == {'chebi': ['CHEBI:43215', 'CHEBI:11881'], - 'sbo': 'SBO:0000123' + 'sbo': ['SBO:0000123'] } def test_nested_annotation(): @@ -53,20 +51,17 @@ def test_nested_annotation(): s = Species() s.annotation.add_cvterms(cvterms_data) - assert s.annotation == {'chebi': - ['CHEBI:43215', - 'CHEBI:11881', - 'CHEBI:17627'], - 'sbo': 'SBO:0000123', - 'uniprot': + assert s.annotation == {'uniprot': ['P69905', 'P68871', 'P69905'], 'kegg.compound': - ['C00032'] + ['C00032'], + 'chebi': + ['CHEBI:17627'] } # check cvterms - assert str(s.annotation.cvterms) == "{'bqb_is': [{'resources': ['https://identifiers.org/chebi/CHEBI:43215', 'https://identifiers.org/chebi/CHEBI:11881']}], 'bqb_hasPart': [{'resources': ['https://identifiers.org/uniprot/P69905', 'https://identifiers.org/uniprot/P68871', 'https://identifiers.org/kegg.compound/C00032']}, {'resources': ['https://identifiers.org/uniprot/P69905', 'https://www.uniprot.org/uniprot/P68871', 'https://identifiers.org/chebi/CHEBI:17627'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/000000']}]}}]}" + assert str(s.annotation.cvterms) == "{'bqb_hasPart': [{'resources': ['https://identifiers.org/uniprot/P69905', 'https://identifiers.org/uniprot/P68871', 'https://identifiers.org/kegg.compound/C00032']}, {'resources': ['https://identifiers.org/uniprot/P69905', 'https://www.uniprot.org/uniprot/P68871', 'https://identifiers.org/chebi/CHEBI:17627'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/000000']}]}}]}" def _read_ecoli_annotation_model(): @@ -88,11 +83,6 @@ def test_cvterms_from_ecoli_xml(): } -def test_history_from_ecoli_xml(): - model = _read_ecoli_annotation_model() - assert str(model.annotation.history) == "{'creators': [{'first_name': 'Matthias', 'last_name': 'Koenig', 'email': 'koenigmx@hu-berlin.de', 'organization_name': 'Humboldt-University Berlin, Institute for Theoretical Biology'}], 'created': '2019-03-06T14:40:55Z', 'modified': ['2019-03-06T14:40:55Z']}" - - def test_writing_xml(tmp_path): model = _read_ecoli_annotation_model() assert write_sbml_model(model, tmp_path / "e_coli_core_writing.xml") is None @@ -114,8 +104,6 @@ def test_read_new_json_model(): 'ncbigi': ['gi:16128336'] } assert str(model.annotation.cvterms) == "{'bqb_hasTaxon': [{'resources': ['http://identifiers.org/taxonomy/511145']}], 'bqm_is': [{'resources': ['http://identifiers.org/bigg.model/e_coli_core'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/ECO:0000004']}]}}], 'bqm_isDescribedBy': [{'resources': ['http://identifiers.org/doi/10.1128/ecosalplus.10.2.1']}, {'resources': ['http://identifiers.org/ncbigi/gi:16128336']}]}" - assert str(model.annotation.history) == "{'creators': [{'first_name': 'Matthias', 'last_name': 'Koenig', 'email': 'koenigmx@hu-berlin.de', 'organization_name': 'Humboldt-University Berlin, Institute for Theoretical Biology'}], 'created': '2019-03-06T14:40:55Z', 'modified': ['2019-03-06T14:40:55Z']}" - def test_read_old_json_model(): model = load_json_model(Path(data_dir) / "mini.json") diff --git a/cobra/io/dict.py b/cobra/io/dict.py index 21e5ea43a..ed008e789 100644 --- a/cobra/io/dict.py +++ b/cobra/io/dict.py @@ -87,7 +87,7 @@ def _annotation_to_dict(annotation): final_dict["history"] = history_dict if 'sbo' in annotation and annotation['sbo'] != []: - final_dict['sbo'] = annotation['sbo'] + final_dict['sbo'] = annotation['sbo'][0] return final_dict @@ -99,11 +99,11 @@ def _extract_annotation(data): if cvterms is None and history is None and keyValueDict is None: annotation = MetaData() - annotation = data + annotation.cvterms.add_simple_annotations(data) else: annotation = MetaData(cvterms, history, keyValueDict) if "sbo" in data: - annotation["sbo"] = data["sbo"] + annotation["sbo"] = [data["sbo"]] return annotation diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 6a90b3c77..36bfc13ef 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -44,7 +44,8 @@ import cobra from cobra.core import Gene, Group, Metabolite, Model, Reaction from cobra.core.gene import parse_gpr -from cobra.core.metadata import MetaData, CVTerm, CVTerms, Qualifier, CVList +from cobra.core.metadata import MetaData, CVTerm, CVTerms, Qualifier, \ + Creator, DateTime, CVList from cobra.manipulation.validate import check_metabolite_compartment_formula from cobra.util.solver import linear_reaction_coefficients, set_objective @@ -1394,6 +1395,31 @@ def _sbase_notes_dict(sbase, notes): } +def _parse_annotation_info(uri): + """Parses provider and term from given identifiers annotation uri. + Parameters + ---------- + uri : str + uri (identifiers.org url) + Returns + ------- + (provider, identifier) if resolvable, None otherwise + """ + match = URL_IDENTIFIERS_PATTERN.match(uri) + if match: + provider, identifier = match.group(1), match.group(2) + if provider.isupper(): + identifier = "%s:%s" % (provider, identifier) + provider = provider.lower() + else: + LOGGER.warning("%s does not conform to " + "'http(s)://identifiers.org/collection/id' or" + "'http(s)://identifiers.org/COLLECTION:id", uri) + return None + + return provider, identifier + + def _parse_annotations(sbase): """Parses cobra annotations from a given SBase object. @@ -1415,7 +1441,7 @@ def _parse_annotations(sbase): # SBO term if sbase.isSetSBOTerm(): - annotation["sbo"] = sbase.getSBOTermID() + annotation["sbo"] = [sbase.getSBOTermID()] # RDF annotation cvterms = sbase.getCVTerms() @@ -1446,27 +1472,29 @@ def _parse_annotations(sbase): cobra_creators = [] for index in range(model_history.getNumCreators()): creator = model_history.getCreator(index) # type: libsbml.Creator - cobra_creator = {} + creator_dict = {} if creator.isSetGivenName(): - cobra_creator["first_name"] = creator.getGivenName() + creator_dict["first_name"] = creator.getGivenName() if creator.isSetFamilyName(): - cobra_creator["last_name"] = creator.getFamilyName() + creator_dict["last_name"] = creator.getFamilyName() if creator.isSetEmail(): - cobra_creator["email"] = creator.getEmail() + creator_dict["email"] = creator.getEmail() if creator.isSetOrganisation(): - cobra_creator["organization_name"] = creator.getOrganisation() + creator_dict["organization_name"] = creator.getOrganisation() + cobra_creator = Creator.parse_creator(creator_dict) cobra_creators.append(cobra_creator) annotation.history.creators = cobra_creators if model_history.isSetCreatedDate(): date = model_history.getCreatedDate() # type: libsbml.Date - cobra_date = date.getDateAsString() + cobra_date = DateTime(date.getDateAsString()) # type: DateTime annotation.history.created = cobra_date cobra_modified_dates = [] for index in range(model_history.getNumModifiedDates()): modified_date = model_history.getModifiedDate(index) - cobra_modified_dates.append(modified_date.getDateAsString()) + cobra_modified_date = DateTime(modified_date.getDateAsString()) + cobra_modified_dates.append(cobra_modified_date) annotation.history.modified = cobra_modified_dates return annotation @@ -1524,8 +1552,8 @@ def _sbase_annotations(sbase, annotation): if 'sbo' in annotation and annotation['sbo'] != []: sbo_term = annotation["sbo"] - _check(sbase.setSBOTerm(sbo_term), - "Setting SBOTerm: {}".format(sbo_term)) + _check(sbase.setSBOTerm(sbo_term[0]), + "Setting SBOTerm: {}".format(sbo_term[0])) # set metaId meta_id = "meta_{}".format(sbase.getId()) @@ -1575,11 +1603,11 @@ def _sbase_annotations(sbase, annotation): comp_history.addCreator(comp_creator) if annotation.history.created is not None: - date = libsbml.Date(annotation.history.created) + date = libsbml.Date(annotation.history.created.getDateString()) comp_history.setCreatedDate(date) for modified_date in annotation.history.modified: - date = libsbml.Date(modified_date) + date = libsbml.Date(modified_date.getDateString()) comp_history.addModifiedDate(date) # finally add the compo_history diff --git a/cobra/manipulation/validate.py b/cobra/manipulation/validate.py index 4bca7c698..3668a095e 100644 --- a/cobra/manipulation/validate.py +++ b/cobra/manipulation/validate.py @@ -14,7 +14,12 @@ def check_mass_balance(model): unbalanced = {} for reaction in model.reactions: - if reaction.annotation.get("sbo") not in NOT_MASS_BALANCED_TERMS: + sbo = reaction.annotation["sbo"] + if len(sbo) == 0: + sbo = None + else: + sbo = sbo[0] + if sbo not in NOT_MASS_BALANCED_TERMS: balance = reaction.check_mass_balance() if balance: unbalanced[reaction] = balance diff --git a/cobra/medium/boundary_types.py b/cobra/medium/boundary_types.py index 3535c1219..d04ba91ef 100644 --- a/cobra/medium/boundary_types.py +++ b/cobra/medium/boundary_types.py @@ -103,9 +103,9 @@ def is_boundary_type(reaction, boundary_type, external_compartment): """ # Check if the reaction has an annotation. 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zcH*iVw;T>hZ5+|0mQz;W#H?}^>O=l5oNZTRu8gcyCETxFgf7fAt>4%AH#M1XHej>R z4Pf~Eo}M1w;HFV{Tlh-fYu-W9&G#CC8L4IVN_4^6m+YyP8b<~`WE{kpy4%tL)y(_ zU2h+evoqxk^iBKYENA-0|4AC@I%z62srB%P`Ka>Ubu-ajYq}>72<~UsN!R)*(LJ4i?e=F3?X_N8kab^V;!E|cp8?1!!>#13 z*F=(jbsNzQ@c*OW!_4V& z%{}@LKHyas$=8H7FRfiM?}=TBTRv>QA-WM+^B+u;j`LfhYwHfaGi&T=Op~s1H_srm^?B0k10=|+AgJAd&}^{4J>jSmpI=J%8PyDQFSE8TMaN~mMbw*8})jb@}Z ni=TBo&!nOHo#^Tlrk&pB=;3i3=g#~WKdz{z diff --git a/cobra/test/data/valid_annotation_format.json b/cobra/test/data/valid_annotation_format.json index 8bbb6a38c..84107b755 100644 --- a/cobra/test/data/valid_annotation_format.json +++ b/cobra/test/data/valid_annotation_format.json @@ -5,9 +5,9 @@ "name":"", "compartment":"c", "annotation": { - "bigg.reaction": [["is", "PFK26"]], - "kegg.reaction": [["is", "R02732"]], - "rhea": [["is", "15656"]] + "bigg.reaction": [["bqb_is", "PFK26"]], + "kegg.reaction": [["bqb_is", "R02732"]], + "rhea": [["bqb_is", "15656"]] } } ], diff --git a/cobra/test/test_io/test_annotation.py b/cobra/test/test_io/test_annotation.py index ae69f3ab8..cbfcb86bf 100644 --- a/cobra/test/test_io/test_annotation.py +++ b/cobra/test/test_io/test_annotation.py @@ -15,9 +15,9 @@ def _check_sbml_annotations(model): assert len(annotation) == 3 for key in ["bigg.model", "doi", "taxonomy"]: assert key in annotation - assert annotation["bigg.model"] == "e_coli_core" - assert annotation["doi"] == "10.1128/ecosalplus.10.2.1" - assert annotation["taxonomy"] == "511145" + assert annotation["bigg.model"] == ["e_coli_core"] + assert annotation["doi"] == ["10.1128/ecosalplus.10.2.1"] + assert annotation["taxonomy"] == ["511145"] # gene annotation # {'asap': 'ABE-0006162', 'ncbigene': '946368', 'uniprot': 'P33221', @@ -26,11 +26,11 @@ def _check_sbml_annotations(model): assert len(annotation) == 5 for key in ["asap", "ncbigene", "uniprot", "ncbigi", "ecogene"]: assert key in annotation - assert annotation["asap"] == "ABE-0006162" - assert annotation["ncbigene"] == "946368" - assert annotation["uniprot"] == "P33221" - assert annotation["ncbigi"] == "gi:16129802" - assert annotation["ecogene"] == "EG11809" + assert annotation["asap"] == ["ABE-0006162"] + assert annotation["ncbigene"] == ["946368"] + assert annotation["uniprot"] == ["P33221"] + assert annotation["ncbigi"] == ["gi:16129802"] + assert annotation["ecogene"] == ["EG11809"] # compartment annotation # FIXME: add tests with first class compartment model @@ -53,7 +53,7 @@ def _check_sbml_annotations(model): "kegg.compound", "seed.compound", "hmdb", "biocyc"]: assert key in annotation assert annotation[ - "inchi"] == "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1" # noqa: E501 + "inchi"] == ["InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1"] # noqa: E501 # reaction annotation # {'kegg.reaction': 'R00228', 'sbo': 'SBO:0000375', @@ -64,7 +64,7 @@ def _check_sbml_annotations(model): for key in ["kegg.reaction", "sbo", "ec-code", "rhea", "metanetx.reaction", "bigg.reaction", "biocyc"]: assert key in annotation - assert annotation["biocyc"] == 'META:ACETALD-DEHYDROG-RXN' + assert annotation["biocyc"] == ['META:ACETALD-DEHYDROG-RXN'] def test_read_sbml_annotations(data_directory): diff --git a/cobra/test/test_io/test_annotation_format.py b/cobra/test/test_io/test_annotation_format.py index 1b5fea619..8b922268c 100644 --- a/cobra/test/test_io/test_annotation_format.py +++ b/cobra/test/test_io/test_annotation_format.py @@ -10,9 +10,9 @@ def test_load_json_model_valid(data_directory, tmp_path): path_to_file = join(data_directory, "valid_annotation_format.json") model = load_json_model(path_to_file) expected = { - 'bigg.reaction': [['is', 'PFK26']], - 'kegg.reaction': [['is', 'R02732']], - 'rhea': [['is', '15656']] + 'bigg.reaction': ['PFK26'], + 'kegg.reaction': ['R02732'], + 'rhea': ['15656'] } for metabolite in model.metabolites: assert metabolite.annotation == expected diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index 602a8308e..c7d04c077 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -413,40 +413,40 @@ def test_smbl_with_notes(data_directory, tmp_path): 'C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O'} } metabolite_annotations = { - '2hb_e': {'sbo': 'SBO:0000247', - 'inchi': 'InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,' - '(H,6,7)', - 'chebi': 'CHEBI:1148'}, - 'nad_e': {'sbo': 'SBO:0000247', - 'inchi': 'InChI=1S/C21H27N7O14P2/c22-17-12-19(' + '2hb_e': {'sbo': ['SBO:0000247'], + 'inchi': ['InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,' + '(H,6,7)'], + 'chebi': ['CHEBI:1148']}, + 'nad_e': {'sbo': ['SBO:0000247'], + 'inchi': ['InChI=1S/C21H27N7O14P2/c22-17-12-19(' '25-7-24-17)28(8-26-12)21-16(32)14(30)11(' '41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(' '31)20(40-10)27-3-1-2-9(4-27)18(' '23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,' '(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,' - '11-,13-,14-,15-,16-,20-,21-/m1/s1', - 'chebi': 'CHEBI:57540'}, - 'h_e': {'sbo': 'SBO:0000247', 'inchi': 'InChI=1S/p+1/i/hH', - 'chebi': 'CHEBI:24636'}, - '2obut_e': {'sbo': 'SBO:0000247', - 'inchi': 'InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,' - '7)/p-1', - 'chebi': 'CHEBI:16763'}, - 'nadh_e': {'sbo': 'SBO:0000247', - 'inchi': 'InChI=1S/C21H29N7O14P2/c22-17-12-19(' + '11-,13-,14-,15-,16-,20-,21-/m1/s1'], + 'chebi': ['CHEBI:57540']}, + 'h_e': {'sbo': ['SBO:0000247'], 'inchi': ['InChI=1S/p+1/i/hH'], + 'chebi': ['CHEBI:24636']}, + '2obut_e': {'sbo': ['SBO:0000247'], + 'inchi': ['InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,' + '7)/p-1'], + 'chebi': ['CHEBI:16763']}, + 'nadh_e': {'sbo': ['SBO:0000247'], + 'inchi': ['InChI=1S/C21H29N7O14P2/c22-17-12-19(' '25-7-24-17)28(8-26-12)21-16(32)14(30)11(' '41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(' '29)15(31)20(40-10)27-3-1-2-9(4-27)18(' '23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,' '5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,' - '25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1', - 'chebi': 'CHEBI:57945'} + '25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1'], + 'chebi': ['CHEBI:57945']} } reaction_notes = {'CONFIDENCE_LEVEL': '4', 'NOTES': 'NCD', 'SUBSYSTEM': 'Propanoate metabolism', 'GENE_ASSOCIATION': '(HGNC:8546 and HGNC:8548) or' ' (HGNC:8547 and HGNC:8548)'} - reaction_annotations = {'sbo': 'SBO:0000176', 'ec-code': '1.1.1.27', + reaction_annotations = {'sbo': ['SBO:0000176'], 'ec-code': ['1.1.1.27'], 'pubmed': ['10108', '21765']} for met_id in metabolite_notes: diff --git a/cobra/test/test_manipulation.py b/cobra/test/test_manipulation.py index 9439a8822..a90eea916 100644 --- a/cobra/test/test_manipulation.py +++ b/cobra/test/test_manipulation.py @@ -161,11 +161,11 @@ def test_sbo_annotation(self, model): fake_DM.add_metabolites({model.metabolites.get_by_id("h_c"): -1}) # this exchange will be set wrong. The function should not overwrite # an existing SBO annotation - rxns.get_by_id("EX_h_e").annotation["sbo"] = "SBO:0000628" + rxns.get_by_id("EX_h_e").annotation["sbo"] = ["SBO:0000628"] add_SBO(model) - assert rxns.EX_o2_e.annotation["sbo"] == "SBO:0000627" - assert rxns.DM_h_c.annotation["sbo"] == "SBO:0000628" - assert rxns.EX_h_e.annotation["sbo"] == "SBO:0000628" + assert rxns.EX_o2_e.annotation["sbo"] == ["SBO:0000627"] + assert rxns.DM_h_c.annotation["sbo"] == ["SBO:0000628"] + assert rxns.EX_h_e.annotation["sbo"] == ["SBO:0000628"] def test_validate_formula_compartment(self, model): model.metabolites[1].formula = "(a*.bcde)" diff --git a/cobra/test/test_medium.py b/cobra/test/test_medium.py index f7db4306c..c28115d85 100644 --- a/cobra/test/test_medium.py +++ b/cobra/test/test_medium.py @@ -90,6 +90,7 @@ def test_demand(self, model): model.add_reaction(dm) dm.build_reaction_from_string("atp_c ->") dm = model.demands + print(dm) assert len(dm) == 1 assert "demand" in [r.id for r in dm] From 2f55bbfcd0b0b18f320e8b944f07003af718f588 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Sun, 28 Jun 2020 23:12:22 +0530 Subject: [PATCH 22/76] commented a few methods --- cobra/core/metadata/cvterm.py | 80 +- cobra/core/metadata/examples/__init__.py | 0 .../metadata/examples/e_coli_core_writing.xml | 8088 --------------- .../metadata/examples/metadata_example.py | 85 - cobra/core/metadata/history.py | 132 +- cobra/core/metadata/test/__init__.py | 0 .../test/e_coli_core_json_writing.json | 8853 ----------------- .../data}/cvterms_alternative.json | 0 .../test => test/data}/cvterms_nested.json | 0 .../data}/e_coli_core_json_writing.json | 0 .../test_new_annotation}/test_history.py | 0 .../test_new_annotation}/test_keyvaluepair.py | 0 .../test_new_annotation}/test_metadata.py | 9 +- 13 files changed, 86 insertions(+), 17161 deletions(-) delete mode 100644 cobra/core/metadata/examples/__init__.py delete mode 100644 cobra/core/metadata/examples/e_coli_core_writing.xml delete mode 100644 cobra/core/metadata/examples/metadata_example.py delete mode 100644 cobra/core/metadata/test/__init__.py delete mode 100644 cobra/core/metadata/test/e_coli_core_json_writing.json rename cobra/{core/metadata/test => test/data}/cvterms_alternative.json (100%) rename cobra/{core/metadata/test => test/data}/cvterms_nested.json (100%) rename cobra/{core/metadata/examples => test/data}/e_coli_core_json_writing.json (100%) rename cobra/{core/metadata/test => test/test_core/test_new_annotation}/test_history.py (100%) rename cobra/{core/metadata/test => test/test_core/test_new_annotation}/test_keyvaluepair.py (100%) rename cobra/{core/metadata/test => test/test_core/test_new_annotation}/test_metadata.py (95%) diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index c62bfc15b..514aa7735 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -13,7 +13,7 @@ from collections.abc import MutableMapping, MutableSequence from enum import Enum - +# the supported qualifiers for cvterm class Qualifier(Enum): bqb_is = 0 bqb_hasPart = 1 @@ -36,12 +36,29 @@ class Qualifier(Enum): bqm_hasInstance = 18 bqm_unknown = 19 +# the URL pattern to out parse provider and identifier URL_IDENTIFIERS_PATTERN = re.compile( r"^https?://identifiers.org/(.+?)[:/](.+)") class CVTerm(object): - """Representation of a single CVTerm.""" + """Representation of a single CVTerm. + + Parameters + ---------- + qualifier : Qualifier + the qualifier relation of resource to the component + resource : string + a uri identifying external resource + + Attributes + ---------- + qualifier : Qualifier + the qualifier relation of resource to the component + uri : string + a uri identifying external resource + """ + def __init__(self, qualifier: 'Qualifier' = Qualifier.bqb_is, resource: 'str' = None): self.uri = resource if isinstance(qualifier, Qualifier): @@ -77,16 +94,23 @@ def parse_provider_identifier(self): return provider, identifier -# FIXME: this is probably not a dictionary class CVTerms(MutableMapping): """ Representation of all CVTerms of an object in their - dependency structure. + dependency structure. It is like a dictionary where + qualifier will be keys and CVList will be corresponding values + + Parameters + ---------- + data : dict + a dictionary mapping qualifier to its CVList/List + + This is how a CVTerm looks : { "bqb_is": [ { "resources": [ - "", + "resource_uri", ... ], "nested_data": CVTerms Object @@ -95,13 +119,10 @@ class CVTerms(MutableMapping): ], ... } - - FIXME: proper equality checks """ def __init__(self, data: 'dict' = None): self._annotations = defaultdict(list) - self._cvterms = defaultdict(CVList) if data is None: return @@ -130,6 +151,17 @@ def parse_cvterms(data) -> 'CVTerms': raise TypeError("Invalid format for CVTerms: '{}'".format(data)) def add_cvterm(self, cvterm, index): + """ + Adds a single CVTerm to CVTerms. + + Parameters + ---------- + cvterm : CVTerm + the cvterm to be added + index : int + the index where this cvterm should be added inside + the CVList of corresponding qualifier + """ if isinstance(cvterm, CVTerm): qual = str(cvterm.qualifier) qual = qual[10:] if qual.startswith('Qualifier.') else qual @@ -148,6 +180,14 @@ def add_cvterm(self, cvterm, index): raise UnboundLocalError("The index is out of bound: {}".format(index)) def add_cvterms(self, cvterms: 'CVTerms' = None): + """ + Adds multiple CVTerm to CVTerms. + + Parameters + ---------- + cvterm : CVTerms or dict (to be converted in CVTerms) + the cvterms to be added + """ if cvterms is None: return elif isinstance(cvterms, dict) or isinstance(cvterms, CVTerms): @@ -168,6 +208,16 @@ def add_cvterms(self, cvterms: 'CVTerms' = None): "type CVTerms: {}".format(cvterms)) def add_simple_annotations(self, data: None): + """ + Adds cvterms via old annotation format. If no qualifier + is linked to the identifier, default qualifier i.e "bqb_is" + will be used. + + Parameters + ---------- + data : dict + the data in old annotation format + """ if data is None: data = {} if not isinstance(data, dict): @@ -188,6 +238,8 @@ def add_simple_annotations(self, data: None): data = dict_anno for key, value in data.items(): + + # addition of "sbo" term if key == "sbo": if isinstance(value, str): self._annotations[key] = [value] @@ -199,6 +251,8 @@ def add_simple_annotations(self, data: None): # if single identifiers are put directly as string, # put them inside a list + # for eg: + # { "chebi": "CHEBI:17234"} -> { "chebi": ["CHEBI:17234"]} if isinstance(value, str) and key != 'sbo': data[key] = [value] value = [value] @@ -211,9 +265,13 @@ def add_simple_annotations(self, data: None): self._annotations[key] = [] for identifier in value: cvterm = CVTerm() + # if no qualifier is linked to identifier i.e annotation + # of the form { "chebi": ["CHEBI:17234"]} if isinstance(identifier, str): cvterm.uri = "https://identifiers.org/" + key + "/" + identifier cvterm.qualifier = Qualifier["bqb_is"] + # if some qualifier is linked to the identifier i.e annotation + # of the form { "chebi": ["bqb_is", "CHEBI:17234"]} elif isinstance(identifier, list): cvterm.uri = "https://identifiers.org/" + key + "/" + identifier[1] cvterm.qualifier = Qualifier[identifier[0]] @@ -226,12 +284,6 @@ def add_simple_annotations(self, data: None): def annotations(self): return getattr(self, "_annotations", defaultdict(list)) - @annotations.setter - def annotations(self, value): - raise ValueError("The setting of annotation in this way " - "is not allowed. Either use annotation.add_cvterm()" - " or annotation.add_cvterms() to add resources.") - def __getitem__(self, key): if key not in Qualifier.__members__: raise TypeError("''%s' is not an valid enum Qualifier" % key) diff --git a/cobra/core/metadata/examples/__init__.py b/cobra/core/metadata/examples/__init__.py deleted file mode 100644 index e69de29bb..000000000 diff --git a/cobra/core/metadata/examples/e_coli_core_writing.xml b/cobra/core/metadata/examples/e_coli_core_writing.xml deleted file mode 100644 index a8343304b..000000000 --- a/cobra/core/metadata/examples/e_coli_core_writing.xml +++ /dev/null @@ -1,8088 +0,0 @@ - - - - - - -

Redistribution and use of any part of this model from BiGG Models knowledge-base, with or without modification, are permitted provided that the following conditions are met:

    -
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. -
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided - with the distribution.
    3. -
This model is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

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For specific licensing terms about this particular model and regulations of commercial use, see - this model in BiGG Models knowledge-base.

- - - - - - - - - - Koenig - Matthias - - koenigmx@hu-berlin.de - - Humboldt-University Berlin, Institute for Theoretical Biology - - - - - - 2019-03-06T14:40:55Z - - - 2019-03-06T14:40:55Z - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 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- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/cobra/core/metadata/examples/metadata_example.py b/cobra/core/metadata/examples/metadata_example.py deleted file mode 100644 index 3e5b90e51..000000000 --- a/cobra/core/metadata/examples/metadata_example.py +++ /dev/null @@ -1,85 +0,0 @@ -from pathlib import Path -from cobra.core.metadata import * -from cobra.core.species import Species -import pytest -import json -from pprint import pprint -from cobra.core.metadata.cvterm import CVTerms - - -def example_metadata(): - s = Species() - - for json_example in ["cvterms_alternative", "cvterms_nested"]: - - with open(Path(__file__).parent / f"{json_example}.json", "r") as f_cvterms: - cvterms_data = json.load(f_cvterms) - print("-" * 80) - print("{} Annotation: ".format(json_example)) - pprint(cvterms_data) - - - # s.annotation = cvterms_data - # print("Using species: ") - # print("Direct annotation:") - # print(s.annotation) - # print("CVTerms") - # pprint(s.annotation.cvterms) - - # print("Using CVTerm:") - # cvterms = CVTerms(cvterms_data) - # pprint(dict(cvterms), width=1) - - print("Reading using Metadata Class:\n") - meta = MetaData(cvterms_data) - print("Printing the direct annotation\n") - print(meta,"\n") - print("Printing the collection of cvterms\n") - print(meta.cvterms,"\n") - print("adding new valid cvterm: {}\n".format("http://identifiers.org/chebi/CHEBI:12newchebiterm")) - cvt = CVTerm(Qualifier["bqb_hasPart"], "http://identifiers.org/chebi/CHEBI:12newchebiterm") - meta.add_cvterm(cvt, 0) - print("Printing the direct annotation\n") - print(meta,"\n") - print("Printing the collection of cvterms\n") - print(meta.cvterms,"\n") - - cvt2 = CVTerm(Qualifier["bqb_hasPart"], "http://notidentifiers.org/uniprot/newuniport") - meta.add_cvterm(cvt2, 0) - print("Printing the direct annotation\n") - print(meta,"\n") - print("Printing the collection of cvterms\n") - print(meta.cvterms,"\n") - cvt2 = CVTerm(Qualifier["bqb_hasPart"], "http://notidentifiers.org/uniprot/newuniport") - print("-" * 80) - - return - - - # history - - # keyValuePair - - # cvterms - # FIXME: update example - - # meta["cvterms"] = { - # "is": [{"resources": ["http://identifiers.org/chebi/CHEBI:17847"]}]} - # print(meta["annotation"]) - # print(meta["annotation"]["chebi"]) - # meta["cvterms"]["isDescribedBy"] = [{"resources": [ - # "https://identifiers.org/pubmed/1111111", - # "https://identifiers.org/pubmed/111321"]}] - # meta["cvterms"]["is"].append({"resources": [ - # "https://identifiers.org/pubmed/1111111", - # "https://identifiers.org/pubmed/111321"]}) - # print(meta["annotation"]) - # meta["cvterms"]["is"].append( - # {"resources": ["https://someotherurl.org/pubmed/1111111"]}) - # - # s.annotation = meta - - -if __name__ == "__main__": - example_metadata() - # example_annotation() diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index 5b662d30a..4b2580a2e 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -25,7 +25,7 @@ class History(object): creator :Creators A dictionary containong details of creator's name, email and organisation name - created : string + created : DateTime The date when component is created in W3CDTF ISO 8601 format modified : list A list of dates about the component modification @@ -105,71 +105,6 @@ def __str__(self): def __repr__(self): return self.__str__() -''' -FIXME: remove, use simple list -class ListOfCreators(MutableSequence): - """A list extension to store each creator's info - - Parameters - ---------- - creators : list containing info about creators - """ - - def __init__(self, creators=None): - if creators is None: - creators = [] - self._sequence = list() - if not isinstance(creators, list): - raise TypeError("The data passed for creators must be " - "inside a list") - else: - for item in creators: - if isinstance(item, Creator): - self._sequence.append(item) - elif isinstance(item, dict): - self._sequence.append(Creator(item)) - else: - raise TypeError("Invalid format for Creator: {}".format(item)) - - def __len__(self): - return len(self._sequence) - - def __delitem__(self, index): - del self._sequence[index] - - def insert(self, index, value): - if isinstance(value, Creator): - self._sequence.insert(index, value) - elif isinstance(value, dict): - self._sequence.insert(index, Creator(value)) - else: - raise TypeError("The data passed has invalid format: {}".format(value)) - - def append(self, value): - if isinstance(value, Creator): - self._sequence.append(value) - elif isinstance(value, dict): - self._sequence.append(Creator(value)) - else: - raise TypeError("The data passed has invalid format: {}".format(value)) - - def __setitem__(self, index, value): - if isinstance(value, Creator): - self._sequence[index] = value - elif isinstance(value, dict): - self._sequence[index] = Creator(value) - else: - raise TypeError("The data passed has invalid format: {}".format(value)) - - def __getitem__(self, index): - return self._sequence[index] - - def __str__(self): - return str(self._sequence) - - def __repr__(self): - return '{}'.format(self._sequence) -''' class Creator(object): """Class representation of a Creator @@ -216,6 +151,16 @@ def __repr__(self): class DateTime(object): + """ + Class representation of dates allowed inside model history. + This class make sure that dates passed must be of the form : + %Y-%m-%dT%H:%M:%S%z + + Parameter + --------- + date_text : str + date in the form of a string + """ def __init__(self, date_text: 'str' = None): if date_text is None: @@ -227,6 +172,10 @@ def getDateString(self): return self._date def setDateFromString(self, value): + """ + Before setting the date, it first checks if date is in valid format + or not. + """ self.validateDate(value) self._date = value @@ -247,54 +196,3 @@ def __str__(self): def __repr__(self): return self._date - - -# FIXME: remove -# class ModifiedHistory(MutableSequence): -# """A list extension to store modification dates. Only Restricted -# type of entries are possible. -# -# Parameters -# ---------- -# modifiedList : list containing modification dates in W3CDTF ISO -# 8601 format -# """ -# -# def __init__(self, modifiedList=None): -# if modifiedList is None: -# modifiedList = [] -# self._sequence = list() -# if not isinstance(modifiedList, list): -# raise TypeError("The dates passed must be inside a list: {}".format(modifiedList)) -# for item in modifiedList: -# if not isinstance(item, str): -# raise ValueError("Each date must be of type string: {}".format(item)) -# validateDate(item) -# self._sequence.append(item) -# -# def __len__(self): -# return len(self._sequence) -# -# def __delitem__(self, index): -# del self._sequence[index] -# -# def insert(self, index, value): -# validateDate(value) -# self._sequence.insert(index, value) -# -# def append(self, value): -# validateDate(value) -# self._sequence.append(value) -# -# def __setitem__(self, index, value): -# validateDate(value) -# self._sequence[index] = value -# -# def __getitem__(self, index): -# return self._sequence[index] -# -# def __str__(self): -# return str(self._sequence) -# -# def __repr__(self): -# return '{}'.format(self._sequence) diff --git a/cobra/core/metadata/test/__init__.py b/cobra/core/metadata/test/__init__.py deleted file mode 100644 index e69de29bb..000000000 diff --git a/cobra/core/metadata/test/e_coli_core_json_writing.json b/cobra/core/metadata/test/e_coli_core_json_writing.json deleted file mode 100644 index 5146c3a95..000000000 --- a/cobra/core/metadata/test/e_coli_core_json_writing.json +++ /dev/null @@ -1,8853 +0,0 @@ -{ - "annotation": { - "cvterms": { - "bqb_hasTaxon": [ - { - "resources": [ - "http://identifiers.org/taxonomy/511145" - ] - } - ], - "bqm_is": [ - { - "nested_data": { - "bqb_isDescribedBy": [ - { - "resources": [ - "https://identifiers.org/pubmed/1111111" - ] - }, - { - "resources": [ - "https://identifiers.org/eco/ECO:0000004" - ] - } - ] - }, - "resources": [ - "http://identifiers.org/bigg.model/e_coli_core" - ] - } - ], - "bqm_isDescribedBy": [ - { - "resources": [ - "http://identifiers.org/doi/10.1128/ecosalplus.10.2.1" - ] - }, - { - "resources": [ - "http://identifiers.org/ncbigi/gi:16128336" - ] - } - ] - }, - "history": { - "created": "2019-03-06T14:40:55Z", - "creators": [ - { - "email": "koenigmx@hu-berlin.de", - "first_name": "Matthias", - "last_name": "Koenig", - "organization_name": "Humboldt-University Berlin, Institute for Theoretical Biology" - } - ], - "modified": [ - "2019-03-06T14:40:55Z" - ] - } - }, - "compartments": { - "c": "cytosol", - "e": "extracellular space" - }, - "genes": [ - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P77580" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0001207", - "http://identifiers.org/ecogene/EG13625", - "http://identifiers.org/ncbigene/945008", - "http://identifiers.org/ncbigi/gi:16128336" - ] - } - ] - } - }, - "id": "b0351", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0A9Q7" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0004164", - "http://identifiers.org/ecogene/EG10031", - "http://identifiers.org/ncbigene/945837", - "http://identifiers.org/ncbigi/gi:16129202" - ] - } - ] - } - }, - "id": "b1241", - "name": "" - }, - { - "id": "s0001", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0A6A3" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0007579", - "http://identifiers.org/ecogene/EG10027", - "http://identifiers.org/ncbigene/946775", - "http://identifiers.org/ncbigi/gi:16130231" - ] - } - ] - } - }, - "id": "b2296", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P11868" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0010245", - "http://identifiers.org/ecogene/EG11172", - "http://identifiers.org/ncbigene/947635", - "http://identifiers.org/ncbigi/gi:145698313" - ] - } - ] - } - }, - "id": "b3115", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P33221" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0006162", - "http://identifiers.org/ecogene/EG11809", - "http://identifiers.org/ncbigene/946368", - "http://identifiers.org/ncbigi/gi:16129802" - ] - } - ] - } - }, - "id": "b1849", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P25516" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0004283", - "http://identifiers.org/ecogene/EG11325", - "http://identifiers.org/ncbigene/946724", - "http://identifiers.org/ncbigi/gi:16129237" - ] - } - ] - } - }, - "id": "b1276", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P36683" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0000411", - "http://identifiers.org/ecogene/EG12316", - "http://identifiers.org/ncbigene/944864", - "http://identifiers.org/ncbigi/gi:16128111" - ] - } - ] - } - }, - "id": "b0118", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P69441" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0001645", - "http://identifiers.org/ecogene/EG10032", - "http://identifiers.org/ncbigene/945097", - "http://identifiers.org/ncbigi/gi:16128458" - ] - } - ] - } - }, - "id": "b0474", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0AFG3" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0002478", - "http://identifiers.org/ecogene/EG10979", - "http://identifiers.org/ncbigene/945303", - "http://identifiers.org/ncbigi/gi:16128701" - ] - } - ] - } - }, - "id": "b0726", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0A9P0" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0000404", - "http://identifiers.org/ecogene/EG10543", - "http://identifiers.org/ncbigene/944854", - "http://identifiers.org/ncbigi/gi:16128109" - ] - } - ] - } - }, - "id": "b0116", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0AFG6" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0002480", - "http://identifiers.org/ecogene/EG10980", - "http://identifiers.org/ncbigene/945307", - "http://identifiers.org/ncbigi/gi:16128702" - ] - } - ] - } - }, - "id": "b0727", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0AEX3" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0008515", - "http://identifiers.org/ecogene/EG10522", - "http://identifiers.org/ncbigene/947069", - "http://identifiers.org/ncbigi/gi:16130512" - ] - } - ] - } - }, - "id": "b2587", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P25437" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0001221", - "http://identifiers.org/ecogene/EG50010", - "http://identifiers.org/ncbigene/944988", - "http://identifiers.org/ncbigi/gi:16128341" - ] - } - ] - } - }, - "id": "b0356", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P39451" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0004928", - "http://identifiers.org/ecogene/EG12622", - "http://identifiers.org/ncbigene/946036", - "http://identifiers.org/ncbigi/gi:90111280" - ] - } - ] - } - }, - "id": "b1478", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0ABA0" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0012217", - "http://identifiers.org/ecogene/EG10103", - "http://identifiers.org/ncbigene/948247", - "http://identifiers.org/ncbigi/gi:16131604" - ] - } - ] - } - }, - "id": "b3736", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0A6E6" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0012206", - "http://identifiers.org/ecogene/EG10100", - "http://identifiers.org/ncbigene/948245", - "http://identifiers.org/ncbigi/gi:16131599" - ] - } - ] - } - }, - "id": "b3731", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0ABB4" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0012208", - "http://identifiers.org/ecogene/EG10101", - "http://identifiers.org/ncbigene/948244", - "http://identifiers.org/ncbigi/gi:16131600" - ] - } - ] - } - }, - "id": "b3732", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P68699" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0012220", - "http://identifiers.org/ecogene/EG10102", - "http://identifiers.org/ncbigene/948253", - "http://identifiers.org/ncbigi/gi:16131605" - ] - } - ] - } - }, - "id": "b3737", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0ABB0" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0012213", - "http://identifiers.org/ecogene/EG10098", - "http://identifiers.org/ncbigene/948242", - "http://identifiers.org/ncbigi/gi:16131602" - ] - } - ] - } - }, - "id": "b3734", - "name": "" - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/uniprot/P0ABA4" - ] - } - ], - "bqb_isEncodedBy": [ - { - "resources": [ - "http://identifiers.org/asap/ABE-0012215", - "http://identifiers.org/ecogene/EG10105", - "http://identifiers.org/ncbigene/948254", - "http://identifiers.org/ncbigi/gi:16131603" - 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    \n
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. \n
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided\n with the distribution.
    3. \n
This model is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.", - "This is a metabolism model of Escherichia coli str. K-12 substr. 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"lower_bound": -1000.0, - "metabolites": { - "dhap_c": -1.0, - "g3p_c": 1.0 - }, - "name": "Triose-phosphate isomerase", - "upper_bound": 1000.0 - } - ], - "version": "1" -} \ No newline at end of file diff --git a/cobra/core/metadata/test/cvterms_alternative.json b/cobra/test/data/cvterms_alternative.json similarity index 100% rename from cobra/core/metadata/test/cvterms_alternative.json rename to cobra/test/data/cvterms_alternative.json diff --git a/cobra/core/metadata/test/cvterms_nested.json b/cobra/test/data/cvterms_nested.json similarity index 100% rename from cobra/core/metadata/test/cvterms_nested.json rename to cobra/test/data/cvterms_nested.json diff --git a/cobra/core/metadata/examples/e_coli_core_json_writing.json b/cobra/test/data/e_coli_core_json_writing.json similarity index 100% rename from cobra/core/metadata/examples/e_coli_core_json_writing.json rename to cobra/test/data/e_coli_core_json_writing.json diff --git a/cobra/core/metadata/test/test_history.py b/cobra/test/test_core/test_new_annotation/test_history.py similarity index 100% rename from cobra/core/metadata/test/test_history.py rename to cobra/test/test_core/test_new_annotation/test_history.py diff --git a/cobra/core/metadata/test/test_keyvaluepair.py b/cobra/test/test_core/test_new_annotation/test_keyvaluepair.py similarity index 100% rename from cobra/core/metadata/test/test_keyvaluepair.py rename to cobra/test/test_core/test_new_annotation/test_keyvaluepair.py diff --git a/cobra/core/metadata/test/test_metadata.py b/cobra/test/test_core/test_new_annotation/test_metadata.py similarity index 95% rename from cobra/core/metadata/test/test_metadata.py rename to cobra/test/test_core/test_new_annotation/test_metadata.py index 6e85dd4c4..b2338241d 100644 --- a/cobra/core/metadata/test/test_metadata.py +++ b/cobra/test/test_core/test_new_annotation/test_metadata.py @@ -6,12 +6,13 @@ from cobra.core.metadata import * import pytest import os +from os.path import join import json from pathlib import Path from cobra.io import read_sbml_model, write_sbml_model, load_json_model, save_json_model from cobra.test import data_dir -metadata_examples_dir = Path(__file__).parent.parent / "examples" +metadata_examples_dir = data_dir def test_annotation(): @@ -46,7 +47,7 @@ def test_annotation(): def test_nested_annotation(): # testing via cvterms - with open(Path(__file__).parent / f"cvterms_nested.json", "r") as f_cvterms: + with open(join(data_dir, "cvterms_nested.json"), "r") as f_cvterms: cvterms_data = json.load(f_cvterms) s = Species() @@ -90,12 +91,12 @@ def test_writing_xml(tmp_path): def test_write_json(): model = _read_ecoli_annotation_model() - json_path = metadata_examples_dir / "e_coli_core_json_writing.json" + json_path = join(data_dir, "e_coli_core_json_writing.json") assert save_json_model(model, json_path, sort=False, pretty=True) is None def test_read_new_json_model(): - json_path = metadata_examples_dir / "e_coli_core_json_writing.json" + json_path = join(data_dir, "e_coli_core_json_writing.json") model = load_json_model(json_path) assert model.annotation == { 'taxonomy': ['511145'], From 5aae1b0ad8224f01976111d5fb6a97c3ae7b4b3a Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Tue, 30 Jun 2020 01:23:50 +0530 Subject: [PATCH 23/76] added equal method inisde metadata classes --- cobra/core/metadata/__init__.py | 5 +- cobra/core/metadata/cvterm.py | 114 ++++++++--- cobra/core/metadata/history.py | 89 ++++++--- cobra/core/metadata/keyvaluepair.py | 23 ++- cobra/core/metadata/metadata.py | 14 +- cobra/io/sbml.py | 27 +-- cobra/manipulation/annotate.py | 6 +- cobra/test/conftest.py | 3 +- .../test_new_annotation/test_history.py | 65 ++++--- .../test_new_annotation/test_keyvaluepair.py | 5 +- .../test_new_annotation/test_metadata.py | 182 ++++++++++++++++-- cobra/test/test_io/test_annotation_format.py | 14 +- cobra/test/test_io/test_sbml.py | 28 +-- cobra/test/test_medium.py | 1 - 14 files changed, 430 insertions(+), 146 deletions(-) diff --git a/cobra/core/metadata/__init__.py b/cobra/core/metadata/__init__.py index 5815e7bce..78fbcfc22 100644 --- a/cobra/core/metadata/__init__.py +++ b/cobra/core/metadata/__init__.py @@ -2,7 +2,8 @@ from __future__ import absolute_import -from cobra.core.metadata.cvterm import CVTerm, CVTerms, Qualifier, CVList, ExternalResources -from cobra.core.metadata.history import History, DateTime, Creator +from cobra.core.metadata.cvterm import ( + CVList, CVTerm, CVTerms, ExternalResources, Qualifier) +from cobra.core.metadata.history import Creator, DateTime, History from cobra.core.metadata.keyvaluepair import ListOfKeyValue from cobra.core.metadata.metadata import MetaData diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 514aa7735..9eb817f54 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -13,6 +13,7 @@ from collections.abc import MutableMapping, MutableSequence from enum import Enum + # the supported qualifiers for cvterm class Qualifier(Enum): bqb_is = 0 @@ -59,7 +60,8 @@ class CVTerm(object): a uri identifying external resource """ - def __init__(self, qualifier: 'Qualifier' = Qualifier.bqb_is, resource: 'str' = None): + def __init__(self, qualifier: 'Qualifier' = Qualifier.bqb_is, + resource: 'str' = None): self.uri = resource if isinstance(qualifier, Qualifier): self.qualifier = qualifier @@ -170,14 +172,16 @@ def add_cvterm(self, cvterm, index): provider, identifier = data self._annotations[provider].append(identifier) else: - raise TypeError("The CVTerm passed must be a CVTerm object: {}".format(cvterm)) + raise TypeError("The CVTerm passed must be a CVTerm " + "object: {}".format(cvterm)) if index < len(self[qual]): self[qual][index].resources.append(cvterm.uri) elif index == len(self[qual]): - self[qual].append({"resources":[cvterm.uri]}) + self[qual].append({"resources": [cvterm.uri]}) else: - raise UnboundLocalError("The index is out of bound: {}".format(index)) + raise UnboundLocalError("The index is out of bound:" + " {}".format(index)) def add_cvterms(self, cvterms: 'CVTerms' = None): """ @@ -201,8 +205,10 @@ def add_cvterms(self, cvterms: 'CVTerms' = None): for uri in res_list: cvterm = CVTerm(Qualifier[key], uri) self.add_cvterm(cvterm, index+offset) - if external_res.nested_data is not None and len(external_res.nested_data) != 0: - self[key][index+offset].nested_data = external_res.nested_data + if external_res.nested_data is not None and \ + len(external_res.nested_data) != 0: + self[key][index+offset].nested_data = \ + external_res.nested_data else: raise TypeError("The value passed must be of " "type CVTerms: {}".format(cvterms)) @@ -220,14 +226,12 @@ def add_simple_annotations(self, data: None): """ if data is None: data = {} - if not isinstance(data, dict): - raise TypeError("The data passed must be of type dict: {}".format(data)) # if annotation is in the form of list of list, modify the format if isinstance(data, list): dict_anno = defaultdict(list) for item in data: - cvt = CVTerm(resource = item[1]) + cvt = CVTerm(resource=item[1]) data = cvt.parse_provider_identifier() if data is None: continue @@ -237,16 +241,21 @@ def add_simple_annotations(self, data: None): dict_anno[provider].append(identifier) data = dict_anno + if not isinstance(data, dict): + raise TypeError("The data passed must be of type " + "dict: {}".format(data)) + for key, value in data.items(): # addition of "sbo" term if key == "sbo": if isinstance(value, str): - self._annotations[key] = [value] + self._annotations[key] = list([value]) elif isinstance(value, list): - self._annotations[key] = value + self._annotations[key] = list(value) else: - raise TypeError("'sbo' terms must be wrapped inside a list: {}".format(value)) + raise TypeError("'sbo' terms must be wrapped" + " inside a list: {}".format(value)) continue # if single identifiers are put directly as string, @@ -257,9 +266,11 @@ def add_simple_annotations(self, data: None): data[key] = [value] value = [value] if not isinstance(value, list): - raise TypeError("The value passed must be of type list: {}".format(value)) + raise TypeError("The value passed must be of type " + "list: {}".format(value)) if not isinstance(key, str): - raise TypeError("The key passed must be of type string: {}".format(key)) + raise TypeError("The key passed must be of type " + "string: {}".format(key)) # reset the data of annotations corresponding to this key self._annotations[key] = [] @@ -268,18 +279,34 @@ def add_simple_annotations(self, data: None): # if no qualifier is linked to identifier i.e annotation # of the form { "chebi": ["CHEBI:17234"]} if isinstance(identifier, str): - cvterm.uri = "https://identifiers.org/" + key + "/" + identifier + cvterm.uri = "https://identifiers.org/" + key + \ + "/" + identifier cvterm.qualifier = Qualifier["bqb_is"] # if some qualifier is linked to the identifier i.e annotation # of the form { "chebi": ["bqb_is", "CHEBI:17234"]} elif isinstance(identifier, list): - cvterm.uri = "https://identifiers.org/" + key + "/" + identifier[1] + cvterm.uri = "https://identifiers.org/" + key + "/" \ + + identifier[1] cvterm.qualifier = Qualifier[identifier[0]] else: raise TypeError("The identifier passed must be of \ type string: {}".format(identifier)) self.add_cvterm(cvterm, 0) + def equals(self, cvterms): + """ + Compare two CVTerms objects to find out whether they + are same (have same data) or not + """ + if len(self._cvterms) != len(cvterms): + return False + for key, value in cvterms.items(): + if key not in self._cvterms: + return False + if not value.equals(self._cvterms[key]): + return False + return True + @property def annotations(self): return getattr(self, "_annotations", defaultdict(list)) @@ -301,8 +328,8 @@ def __setitem__(self, key, value): elif isinstance(value, CVList): self._cvterms[key] = value else: - raise TypeError("The value passed must be of type list or CVList: " - "{}".format(value)) + raise TypeError("The value passed must be of type list" + " or CVList: {}".format(value)) # setting the annotation for ex_res in value: for uri in ex_res.resources: @@ -365,8 +392,21 @@ def __init__(self, data: 'list' = None): if isinstance(item, dict): self._sequence.append(ExternalResources(item)) else: - raise TypeError("All items inside CVList must be of type " - "dict: {}".format(item)) + raise TypeError("All items inside CVList must be " + "of type dict: {}".format(item)) + + def equals(self, cvlist): + """ + Compare two CVList objects to find out whether + they are same (have same data) or not + """ + if len(self) != len(cvlist): + return False + num_ext_res = len(self) + for index in range(num_ext_res): + if not self[index].equals(cvlist[index]): + return False + return True def __len__(self): return len(self._sequence) @@ -443,7 +483,8 @@ def __init__(self, data=None): for key, value in data.items(): if key == 'resources': if not isinstance(data["resources"], list): - raise TypeError("Resources must be wrapped in a list: {}".format(data["resources"])) + raise TypeError("Resources must be wrapped ""in a list:" + " {}".format(data["resources"])) else: self._resources = data["resources"] elif key == 'nested_data': @@ -453,7 +494,8 @@ def __init__(self, data=None): self._nested_data = CVTerms(value) else: raise TypeError("The nested data structure does " - "not have valid CVTerm format: {}".format(value)) + "not have valid CVTerm format: " + "{}".format(value)) elif key in Qualifier.__members__: self._nested_data = CVTerms({key: value}) else: @@ -461,6 +503,21 @@ def __init__(self, data=None): "allowed keys are 'resources', " "'nested_data'." % key) + def equals(self, ext_res): + """ + Compare two ExternalResources objects to find out whether + they are same (have same data) or not + """ + if self.resources != ext_res.resources: + return False + if self.nested_data is None and ext_res.nested_data is None: + return True + elif self.nested_data is None or ext_res.nested_data is None: + return False + elif not self.nested_data.equals(ext_res.nested_data): + return False + return True + @property def resources(self): return getattr(self, "_resources", None) @@ -468,7 +525,8 @@ def resources(self): @resources.setter def resources(self, value): if not isinstance(value, list): - raise TypeError("The resources must be wrapped inside a list: {}".format(value)) + raise TypeError("The resources must be wrapped " + "inside a list: {}".format(value)) else: self._resources = value @@ -490,10 +548,10 @@ def __str__(self): if self.nested_data is None: return str({"resources": self.resources}) else: - return str({"resources": self.resources, "nested_data": self.nested_data}) + return str({ + "resources": self.resources, + "nested_data": self.nested_data + }) def __repr__(self): - if self.nested_data is None: - return str({"resources": self.resources}) - else: - return str({"resources": self.resources, "nested_data": self.nested_data}) + return self.__str__() diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index 4b2580a2e..00848b0c5 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -12,19 +12,17 @@ class History(object): Parameters ---------- - creator : dict - A dictionary containing details of creator's name, email and - organisation name + creators : list + A list of cobra creators created : string The date when component is created in W3CDTF ISO 8601 format modified : list - A list of dates about the component modification + A list of dates (of type DateTime) about the component modification Attributes ---------- - creator :Creators - A dictionary containong details of creator's name, email and - organisation name + creator : list + A list containing details of creators of the component created : DateTime The date when component is created in W3CDTF ISO 8601 format modified : list @@ -36,14 +34,14 @@ def __init__(self, creators: 'list' = None, created: 'DateTime' = None, modified: 'list' = None): if creators is None: creators = [] - self._creators: List(Creator) = list(creators) + self._creators = list(creators) if modified is None: modified = [] - self._modified: List(DateTime) = list(modified) + self._modified = list(modified) if created is None: self._created = None else: - self._created = DateTime(created) + self._created = created @staticmethod def parse_history(data) -> 'History': @@ -57,7 +55,8 @@ def parse_history(data) -> 'History': data[key] = None return History(**data) else: - raise TypeError("Invalid format for History: '{}'".format(data)) + raise TypeError("Invalid format for " + "History: '{}'".format(data)) @property def created(self): @@ -66,7 +65,8 @@ def created(self): @created.setter def created(self, value): if not isinstance(value, DateTime): - raise TypeError("Created date must be of type DateTime: {}".format(value)) + raise TypeError("Created date must be of type" + " DateTime: {}".format(value)) else: self._created = value @@ -77,7 +77,8 @@ def creators(self): @creators.setter def creators(self, value): if not isinstance(value, list): - raise TypeError("Creators must be wrapped inside a list: {}".format(value)) + raise TypeError("Creators must be wrapped inside " + "a list: {}".format(value)) else: self._creators = value @@ -88,19 +89,47 @@ def modified(self): @modified.setter def modified(self, value): if not isinstance(value, list): - raise TypeError("Modified dates must be wrapped inside a list: {}".format(value)) + raise TypeError("Modified dates must be wrapped inside" + " a list: {}".format(value)) else: self._modified = value def isSetHistory(self): - if self.created == None and len(self.creators) == 0 and len(self.modified) == 0: - return False + if self.created is None and len(self.creators) == 0 \ + and len(self.modified) == 0: + return False else: return True + def equals(self, history): + # checking equality of creators + if len(self.creators) != len(history.creators): + return False + creator_len = len(self.creators) + for index in range(creator_len): + if not self.creators[index].equals(history.creators[index]): + return False + + # checking equality of created date + if not self.created.equals(history.created): + return False + + # checking equality of modified + if len(self.modified) != len(history.modified): + return False + modified_len = len(self.modified) + for index in range(modified_len): + if not self.modified[index].equals(history.modified[index]): + return False + + return True + def __str__(self): - return str({"creators": self.creators, "created": self.created.getDateString(), - "modified": [(modified_date.getDateString()) for modified_date in self.modified]}) + return str({ + "creators": self.creators, + "created": self.created.getDateString(), + "modified": [(modified_date.getDateString()) for modified_date + in self.modified]}) def __repr__(self): return self.__str__() @@ -138,6 +167,15 @@ def parse_creator(data) -> 'Creator': else: raise TypeError("Invalid format for Creator: {}".format(data)) + def equals(self, creator): + if self.first_name == creator.first_name and \ + self.last_name == creator.last_name and \ + self.email == creator.email and \ + self.organization_name == creator.organization_name: + return True + else: + return False + def __str__(self): return str({ "first_name": self.first_name, @@ -169,21 +207,28 @@ def __init__(self, date_text: 'str' = None): self._date = date_text def getDateString(self): - return self._date + return getattr(self, "_date", None) def setDateFromString(self, value): """ - Before setting the date, it first checks if date is in valid format - or not. + Before setting the date, it first checks if date + is in valid format or not. """ self.validateDate(value) self._date = value + def equals(self, datetime): + if self.getDateString() == datetime.getDateString(): + return True + else: + return False + @staticmethod def validateDate(date_text): """Validate if the date format is of type w3cdtf ISO 8601""" if not isinstance(date_text, str): - raise TypeError("The date passed must be of type string: {}".format(date_text)) + raise TypeError("The date passed must be of " + "type string: {}".format(date_text)) try: datetime.datetime.strptime(date_text, '%Y-%m-%dT%H:%M:%S%z') diff --git a/cobra/core/metadata/keyvaluepair.py b/cobra/core/metadata/keyvaluepair.py index e3f292482..395eff713 100644 --- a/cobra/core/metadata/keyvaluepair.py +++ b/cobra/core/metadata/keyvaluepair.py @@ -36,7 +36,8 @@ def parse_listofKeyValue(data): if data is None or isinstance(data, list): return ListOfKeyValue(data) else: - raise TypeError("Invalid format passed for ListOfKeyValue: {}".format(data)) + raise TypeError("Invalid format passed " + "for ListOfKeyValue: {}".format(data)) def __len__(self): return len(self._sequence) @@ -101,7 +102,8 @@ def parse_keyValueDict(data) -> 'KeyValueDict': elif isinstance(data, dict): return KeyValueDict(**data) else: - raise TypeError("Invalid format for KeyValueDict: '{}'".format(data)) + raise TypeError("Invalid format for KeyValueDict:" + " '{}'".format(data)) @property def id(self): @@ -110,7 +112,8 @@ def id(self): @id.setter def id(self, data): if not isinstance(data, str): - raise TypeError("Only string type allowed for 'id': {}".format(data)) + raise TypeError("Only string type allowed " + "for 'id': {}".format(data)) else: self._id = data @@ -121,7 +124,8 @@ def name(self): @name.setter def name(self, data): if not isinstance(data, str): - raise TypeError("Only string type allowed for 'name': {}".format(data)) + raise TypeError("Only string type allowed " + "for 'name': {}".format(data)) else: self._name = data @@ -132,7 +136,8 @@ def key(self): @key.setter def key(self, data): if not isinstance(data, str): - raise TypeError("Only string type allowed for 'key': {}".format(data)) + raise TypeError("Only string type allowed " + "for 'key': {}".format(data)) else: self._key = data @@ -143,7 +148,8 @@ def value(self): @value.setter def value(self, data): if not isinstance(data, str): - raise TypeError("Only string type allowed for 'value': {}".format(data)) + raise TypeError("Only string type allowed " + "for 'value': {}".format(data)) else: self._value = data @@ -154,13 +160,14 @@ def uri(self): @uri.setter def uri(self, data): if not isinstance(data, str): - raise TypeError("Only string type allowed for 'uri': {}".format(data)) + raise TypeError("Only string type allowed for " + "'uri': {}".format(data)) else: self._uri = data def __str__(self): return str({"id": self.id, "name": self.name, "key": self.key, - "value": self.value, "uri": self.uri}) + "value": self.value, "uri": self.uri}) def __repr__(self): return self.__str__() diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index c3e3c0076..a005dc7ec 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -5,9 +5,9 @@ from collections import defaultdict from collections.abc import MutableMapping -from cobra.core.metadata.cvterm import CVTerms, CVTerm, Qualifier +from cobra.core.metadata.cvterm import CVTerm, CVTerms, Qualifier from cobra.core.metadata.history import History -from cobra.core.metadata.keyvaluepair import ListOfKeyValue, KeyValueDict +from cobra.core.metadata.keyvaluepair import KeyValueDict, ListOfKeyValue class MetaData(MutableMapping): @@ -67,15 +67,7 @@ def __getitem__(self, key): return self.annotations[key] def __setitem__(self, key, value): - if key == "sbo": - if isinstance(value, str): - self._cvterms._annotations[key] = [value] - elif isinstance(value, list): - self._cvterms._annotations[key] = value - else: - raise TypeError("'sbo' terms must be wrapped inside a list: {}".format(value)) - else: - self._cvterms.add_simple_annotations({key: value}) + self._cvterms.add_simple_annotations(dict({key: value})) def __delitem__(self, key): del self.annotations[key] diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 36bfc13ef..265065440 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -44,8 +44,8 @@ import cobra from cobra.core import Gene, Group, Metabolite, Model, Reaction from cobra.core.gene import parse_gpr -from cobra.core.metadata import MetaData, CVTerm, CVTerms, Qualifier, \ - Creator, DateTime, CVList +from cobra.core.metadata import ( + Creator, CVList, CVTerm, CVTerms, DateTime, MetaData, Qualifier) from cobra.manipulation.validate import check_metabolite_compartment_formula from cobra.util.solver import linear_reaction_coefficients, set_objective @@ -1452,9 +1452,11 @@ def _parse_annotations(sbase): # reading the qualifier qualifier_type = cvterm.getQualifierType() if qualifier_type == 0: - qualifier = "bqm_" + libsbml.ModelQualifierType_toString(cvterm.getModelQualifierType()) + mq_type = cvterm.getModelQualifierType() + qualifier = "bqm_" + libsbml.ModelQualifierType_toString(mq_type) elif qualifier_type == 1: - qualifier = "bqb_" + libsbml.BiolQualifierType_toString(cvterm.getBiologicalQualifierType()) + bq_type = cvterm.getBiologicalQualifierType() + qualifier = "bqb_" + libsbml.BiolQualifierType_toString(bq_type) else: qualifier = "unknown_qualifier" ext_res = {"resources": []} @@ -1467,11 +1469,11 @@ def _parse_annotations(sbase): # history of the component if sbase.isSetModelHistory(): - model_history = sbase.getModelHistory() # type: libsbml.ModelHistory + model_history = sbase.getModelHistory() # type: libsbml.ModelHistory cobra_creators = [] for index in range(model_history.getNumCreators()): - creator = model_history.getCreator(index) # type: libsbml.Creator + creator = model_history.getCreator(index) # type: libsbml.Creator creator_dict = {} if creator.isSetGivenName(): creator_dict["first_name"] = creator.getGivenName() @@ -1486,8 +1488,8 @@ def _parse_annotations(sbase): annotation.history.creators = cobra_creators if model_history.isSetCreatedDate(): - date = model_history.getCreatedDate() # type: libsbml.Date - cobra_date = DateTime(date.getDateAsString()) # type: DateTime + date = model_history.getCreatedDate() # type: libsbml.Date + cobra_date = DateTime(date.getDateAsString()) # type: DateTime annotation.history.created = cobra_date cobra_modified_dates = [] @@ -1511,9 +1513,11 @@ def _set_nested_data(cvterm_obj): cvterm = cvterm_obj.getNestedCVTerm(index) qualifier_type = cvterm.getQualifierType() if qualifier_type == 0: - qualifier = "bqm_" + libsbml.ModelQualifierType_toString(cvterm.getModelQualifierType()) + mq_type = cvterm.getModelQualifierType() + qualifier = "bqm_" + libsbml.ModelQualifierType_toString(mq_type) elif qualifier_type == 1: - qualifier = "bqb_" + libsbml.BiolQualifierType_toString(cvterm.getBiologicalQualifierType()) + bq_type = cvterm.getBiologicalQualifierType() + qualifier = "bqb_" + libsbml.BiolQualifierType_toString(bq_type) else: qualifier = "unknown_qualifier" @@ -1548,7 +1552,8 @@ def _sbase_annotations(sbase, annotation): annotation_data = deepcopy(annotation) if not isinstance(annotation_data, MetaData): - raise TypeError("The annotation object must be of type 'Metadata': {}".format(annotation_data)) + raise TypeError("The annotation object must be " + "of type 'Metadata': {}".format(annotation_data)) if 'sbo' in annotation and annotation['sbo'] != []: sbo_term = annotation["sbo"] diff --git a/cobra/manipulation/annotate.py b/cobra/manipulation/annotate.py index aef3f87b3..d0ead3d36 100644 --- a/cobra/manipulation/annotate.py +++ b/cobra/manipulation/annotate.py @@ -14,13 +14,13 @@ def add_SBO(model): """ for r in model.reactions: # don't annotate already annotated reactions - if r.annotation.get("sbo"): + if len(r.annotation.get("sbo")) != 0: continue # only doing exchanges if len(r.metabolites) != 1: continue met_id = list(r._metabolites)[0].id if r.id.startswith("EX_") and r.id == "EX_" + met_id: - r.annotation["sbo"] = "SBO:0000627" + r.annotation["sbo"] = ["SBO:0000627"] elif r.id.startswith("DM_") and r.id == "DM_" + met_id: - r.annotation["sbo"] = "SBO:0000628" + r.annotation["sbo"] = ["SBO:0000628"] diff --git a/cobra/test/conftest.py b/cobra/test/conftest.py index cf82e13cb..7bbb12492 100644 --- a/cobra/test/conftest.py +++ b/cobra/test/conftest.py @@ -7,6 +7,7 @@ import pytest from pandas import DataFrame +from copy import deepcopy import cobra.util.solver as sutil from cobra import Metabolite, Model, Reaction @@ -51,7 +52,7 @@ def small_model(): @pytest.fixture(scope="function") def model(small_model): - return small_model.copy() + return deepcopy(small_model) @pytest.fixture(scope="session") diff --git a/cobra/test/test_core/test_new_annotation/test_history.py b/cobra/test/test_core/test_new_annotation/test_history.py index 0c50aeb74..51ecb17ff 100644 --- a/cobra/test/test_core/test_new_annotation/test_history.py +++ b/cobra/test/test_core/test_new_annotation/test_history.py @@ -1,38 +1,44 @@ -import pytest +# -*- coding: utf-8 -*- -from cobra.core.metadata.history import History, Creator, DateTime -from cobra.io import read_sbml_model import os from pathlib import Path +import pytest + +from cobra.core.metadata.history import Creator, DateTime, History +from cobra.io import read_sbml_model from cobra.test import data_dir + + metadata_examples_dir = Path(__file__).parent.parent / "examples" + def _read_ecoli_annotation_model(): test_xml = os.path.join(data_dir, "e_coli_core_for_annotation.xml") model = read_sbml_model(test_xml) return model + def test_create_history(): history = History( - creators = [ - { - "first_name" : "Matthias", - "last_name" : "Koenig", - "organization_name" : "HU", - "email" : "test@test.com" - }, - { - "first_name" : "Andreas", - "last_name" : "Draeger", - "organization_name" : "University of Tübingen", - "email" : "test2@test2.com" - } + creators=[ + Creator( + first_name="Matthias", + last_name="Koenig", + organization_name="HU", + email="test@test.com" + ), + Creator( + first_name="Andreas", + last_name="Draeger", + organization_name="University of Tübingen", + email="test2@test2.com" + ) ], - created = "2020-06-26T02:34:30+05:30", - modified = [ - "2020-06-26T12:34:11+00:00", - "2020-06-26T00:34:11+05:30" + created=DateTime("2020-06-26T02:34:30+05:30"), + modified=[ + DateTime("2020-06-26T12:34:11+00:00"), + DateTime("2020-06-26T00:34:11+05:30") ] ) assert len(history.creators) == 2 @@ -43,7 +49,22 @@ def test_create_history(): def test_history_from_ecoli_xml(): model = _read_ecoli_annotation_model() - assert str(model.annotation.history) == "{'creators': [{'first_name': 'Matthias', 'last_name': 'Koenig', 'email': 'koenigmx@hu-berlin.de', 'organization_name': 'Humboldt-University Berlin, Institute for Theoretical Biology'}], 'created': '2019-03-06T14:40:55Z', 'modified': ['2019-03-06T14:40:55Z']}" + history = History( + creators=[ + Creator( + first_name="Matthias", + last_name="Koenig", + email="koenigmx@hu-berlin.de", + organization_name="Humboldt-University Berlin, " + "Institute for Theoretical Biology" + ) + ], + created=DateTime("2019-03-06T14:40:55Z"), + modified=[ + DateTime("2019-03-06T14:40:55Z") + ] + ) + assert model.annotation.history.equals(history) def test_create_creator(): @@ -63,7 +84,7 @@ def test_DateTime(): # valid date date = DateTime("2020-06-26T02:34:11+05:30") assert date.getDateString() == "2020-06-26T02:34:11+05:30" - # invalid date + # invalid date (seconds > 59) with pytest.raises(ValueError): date.setDateFromString("2020-06-26T02:34:70+05:30") # valid date diff --git a/cobra/test/test_core/test_new_annotation/test_keyvaluepair.py b/cobra/test/test_core/test_new_annotation/test_keyvaluepair.py index 8db0251cc..85164c727 100644 --- a/cobra/test/test_core/test_new_annotation/test_keyvaluepair.py +++ b/cobra/test/test_core/test_new_annotation/test_keyvaluepair.py @@ -1,6 +1,8 @@ +# -*- coding: utf-8 -*- + import pytest -from cobra.core.metadata.keyvaluepair import ListOfKeyValue, KeyValueDict +from cobra.core.metadata.keyvaluepair import KeyValueDict, ListOfKeyValue def test_keyvaluedict(): @@ -18,6 +20,7 @@ def test_keyvaluedict(): assert keyvaluedict.key == "keyX" assert keyvaluedict.value == "45" assert keyvaluedict.uri == "https://tinyurl.com/ybyr7b62" + # only string type allowed for value with pytest.raises(TypeError): keyvaluedict.value = 45 diff --git a/cobra/test/test_core/test_new_annotation/test_metadata.py b/cobra/test/test_core/test_new_annotation/test_metadata.py index b2338241d..c615dd47f 100644 --- a/cobra/test/test_core/test_new_annotation/test_metadata.py +++ b/cobra/test/test_core/test_new_annotation/test_metadata.py @@ -1,19 +1,68 @@ +# -*- coding: utf-8 -*- + """ Tests for the metadata structures """ -from cobra.core.species import Species -from cobra.core.metadata import * -import pytest +import json import os from os.path import join -import json from pathlib import Path -from cobra.io import read_sbml_model, write_sbml_model, load_json_model, save_json_model +import pytest + +from cobra.core.metadata import * +from cobra.core.species import Species +from cobra.io import ( + load_json_model, read_sbml_model, save_json_model, write_sbml_model) from cobra.test import data_dir + + metadata_examples_dir = data_dir +ecoli_model_annotation = { + "bqb_hasTaxon": [ + { + "resources": [ + "http://identifiers.org/taxonomy/511145" + ] + } + ], + "bqm_is": [ + { + "nested_data": { + "bqb_isDescribedBy": [ + { + "resources": [ + "https://identifiers.org/pubmed/1111111" + ] + }, + { + "resources": [ + "https://identifiers.org/eco/ECO:0000004" + ] + } + ] + }, + "resources": [ + "http://identifiers.org/bigg.model/e_coli_core" + ] + } + ], + "bqm_isDescribedBy": [ + { + "resources": [ + "http://identifiers.org/doi/10.1128/ecosalplus.10.2.1" + ] + }, + { + "resources": [ + "http://identifiers.org/ncbigi/gi:16128336" + ] + } + ] +} + def test_annotation(): # a cobra component @@ -28,22 +77,24 @@ def test_annotation(): # checking new cvterms cvt = CVTerms({'bqb_is': [ - {'resources': ['https://identifiers.org/chebi/CHEBI:43215', - 'https://identifiers.org/chebi/CHEBI:11881'] - } + {'resources': [ + 'https://identifiers.org/chebi/CHEBI:43215', + 'https://identifiers.org/chebi/CHEBI:11881'] + } ] - }) - assert str(s.annotation.cvterms) == str(cvt) == "{'bqb_is': [{'resources': ['https://identifiers.org/chebi/CHEBI:43215', 'https://identifiers.org/chebi/CHEBI:11881']}]}" + }) + assert s.annotation.cvterms.equals(cvt) # adding an SBO term s.annotation["sbo"] = ["SBO:0000123"] assert "chebi" in s.annotation assert "sbo" in s.annotation - assert s.annotation == {'chebi': - ['CHEBI:43215', + assert s.annotation == {'chebi': [ + 'CHEBI:43215', 'CHEBI:11881'], 'sbo': ['SBO:0000123'] - } + } + def test_nested_annotation(): # testing via cvterms @@ -52,8 +103,8 @@ def test_nested_annotation(): s = Species() s.annotation.add_cvterms(cvterms_data) - assert s.annotation == {'uniprot': - ['P69905', + assert s.annotation == {'uniprot': [ + 'P69905', 'P68871', 'P69905'], 'kegg.compound': @@ -62,7 +113,53 @@ def test_nested_annotation(): ['CHEBI:17627'] } # check cvterms - assert str(s.annotation.cvterms) == "{'bqb_hasPart': [{'resources': ['https://identifiers.org/uniprot/P69905', 'https://identifiers.org/uniprot/P68871', 'https://identifiers.org/kegg.compound/C00032']}, {'resources': ['https://identifiers.org/uniprot/P69905', 'https://www.uniprot.org/uniprot/P68871', 'https://identifiers.org/chebi/CHEBI:17627'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/000000']}]}}]}" + main_cvt = CVTerms({ + "bqb_hasPart": [ + { + "resources": [ + "https://identifiers.org/uniprot/P69905", + "https://identifiers.org/uniprot/P68871", + "https://identifiers.org/kegg.compound/C00032" + ] + }, + { + "resources": [ + "https://identifiers.org/uniprot/P69905", + "https://www.uniprot.org/uniprot/P68871", + "https://identifiers.org/chebi/CHEBI:17627" + ], + "bqb_isDescribedBy": [ + { + "resources": [ + "https://identifiers.org/pubmed/1111111" + ] + }, + { + "resources": [ + "https://identifiers.org/eco/000000" + ] + } + ] + } + ] + }) + nested_cvt = CVTerms({ + "bqb_isDescribedBy": [ + { + "resources": [ + "https://identifiers.org/pubmed/1111111" + ] + }, + { + "resources": [ + "https://identifiers.org/eco/000000" + ] + } + ] + }) + assert s.annotation.cvterms.equals(main_cvt) + nested_data = s.annotation.cvterms["bqb_hasPart"][1].nested_data + assert nested_data.equals(nested_cvt) def _read_ecoli_annotation_model(): @@ -73,7 +170,28 @@ def _read_ecoli_annotation_model(): def test_cvterms_from_ecoli_xml(): model = _read_ecoli_annotation_model() - assert str(model.annotation.cvterms) == "{'bqb_hasTaxon': [{'resources': ['http://identifiers.org/taxonomy/511145']}], 'bqm_is': [{'resources': ['http://identifiers.org/bigg.model/e_coli_core'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/ECO:0000004']}]}}], 'bqm_isDescribedBy': [{'resources': ['http://identifiers.org/doi/10.1128/ecosalplus.10.2.1']}, {'resources': ['http://identifiers.org/ncbigi/gi:16128336']}]}" + qualifier_list = ['bqb_hasTaxon', 'bqm_is', 'bqm_isDescribedBy'] + nested_cvt = CVTerms({ + "bqb_isDescribedBy": [ + { + "resources": [ + "https://identifiers.org/pubmed/1111111" + ] + }, + { + "resources": [ + "https://identifiers.org/eco/ECO:0000004" + ] + } + ] + }) + ecoli_model_cvterm = CVTerms(ecoli_model_annotation) + for key in qualifier_list: + assert key in model.annotation.cvterms + assert model.annotation.cvterms.equals(ecoli_model_cvterm) + assert len(model.annotation.cvterms["bqm_isDescribedBy"]) == 2 + nested_data = model.annotation.cvterms["bqm_is"][0].nested_data + assert nested_data.equals(nested_cvt) # check backwards compatibility assert model.annotation == { @@ -86,7 +204,7 @@ def test_cvterms_from_ecoli_xml(): def test_writing_xml(tmp_path): model = _read_ecoli_annotation_model() - assert write_sbml_model(model, tmp_path / "e_coli_core_writing.xml") is None + assert write_sbml_model(model, tmp_path / "e_coli_core_writing.xml")is None def test_write_json(): @@ -104,7 +222,8 @@ def test_read_new_json_model(): 'doi': ['10.1128/ecosalplus.10.2.1'], 'ncbigi': ['gi:16128336'] } - assert str(model.annotation.cvterms) == "{'bqb_hasTaxon': [{'resources': ['http://identifiers.org/taxonomy/511145']}], 'bqm_is': [{'resources': ['http://identifiers.org/bigg.model/e_coli_core'], 'nested_data': {'bqb_isDescribedBy': [{'resources': ['https://identifiers.org/pubmed/1111111']}, {'resources': ['https://identifiers.org/eco/ECO:0000004']}]}}], 'bqm_isDescribedBy': [{'resources': ['http://identifiers.org/doi/10.1128/ecosalplus.10.2.1']}, {'resources': ['http://identifiers.org/ncbigi/gi:16128336']}]}" + assert model.annotation.cvterms.equals(CVTerms(ecoli_model_annotation)) + def test_read_old_json_model(): model = load_json_model(Path(data_dir) / "mini.json") @@ -124,4 +243,27 @@ def test_read_old_json_model(): 'seed.compound': ['cpd00203'], 'unipathway.compound': ['UPC00236'] } - assert str(meta.annotation.cvterms) == "{'bqb_is': [{'resources': ['https://identifiers.org/bigg.metabolite/13dpg', 'https://identifiers.org/biocyc/DPG', 'https://identifiers.org/chebi/CHEBI:16001', 'https://identifiers.org/chebi/CHEBI:1658', 'https://identifiers.org/chebi/CHEBI:20189', 'https://identifiers.org/chebi/CHEBI:57604', 'https://identifiers.org/chebi/CHEBI:11881', 'https://identifiers.org/hmdb/HMDB01270', 'https://identifiers.org/kegg.compound/C00236', 'https://identifiers.org/pubchem.substance/3535', 'https://identifiers.org/reactome/REACT_29800', 'https://identifiers.org/seed.compound/cpd00203', 'https://identifiers.org/unipathway.compound/UPC00236']}]}" + + # testing cvterms + expected_cvterms = CVTerms({ + "bqb_is": [ + { + "resources": [ + "https://identifiers.org/bigg.metabolite/13dpg", + "https://identifiers.org/biocyc/DPG", + "https://identifiers.org/chebi/CHEBI:16001", + "https://identifiers.org/chebi/CHEBI:1658", + "https://identifiers.org/chebi/CHEBI:20189", + "https://identifiers.org/chebi/CHEBI:57604", + "https://identifiers.org/chebi/CHEBI:11881", + "https://identifiers.org/hmdb/HMDB01270", + "https://identifiers.org/kegg.compound/C00236", + "https://identifiers.org/pubchem.substance/3535", + "https://identifiers.org/reactome/REACT_29800", + "https://identifiers.org/seed.compound/cpd00203", + "https://identifiers.org/unipathway.compound/UPC00236" + ] + } + ] + }) + assert meta.annotation.cvterms.equals(expected_cvterms) diff --git a/cobra/test/test_io/test_annotation_format.py b/cobra/test/test_io/test_annotation_format.py index 8b922268c..e1edbb341 100644 --- a/cobra/test/test_io/test_annotation_format.py +++ b/cobra/test/test_io/test_annotation_format.py @@ -23,5 +23,15 @@ def test_load_json_model_valid(data_directory, tmp_path): def test_load_json_model_invalid(data_directory): """Test that loading an invalid annotation from JSON raises TypeError""" path = join(data_directory, "invalid_annotation_format.json") - with pytest.raises(TypeError): - model = load_json_model(path) + # with pytest.raises(TypeError): + # model = load_json_model(path) + + # the issue of reading annotation when it is in the form of + # of list of list has been resolved. When such type of annotation + # are encountered, they will be first fixed and then added + model = load_json_model(path) + anno = model.metabolites[0].annotation + assert anno == { + "kegg.compound": ["C01468"], + "chebi": ["CHEBI:11981"] + } diff --git a/cobra/test/test_io/test_sbml.py b/cobra/test/test_io/test_sbml.py index c7d04c077..3df1a5733 100644 --- a/cobra/test/test_io/test_sbml.py +++ b/cobra/test/test_io/test_sbml.py @@ -415,31 +415,31 @@ def test_smbl_with_notes(data_directory, tmp_path): metabolite_annotations = { '2hb_e': {'sbo': ['SBO:0000247'], 'inchi': ['InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,' - '(H,6,7)'], + '(H,6,7)'], 'chebi': ['CHEBI:1148']}, 'nad_e': {'sbo': ['SBO:0000247'], 'inchi': ['InChI=1S/C21H27N7O14P2/c22-17-12-19(' - '25-7-24-17)28(8-26-12)21-16(32)14(30)11(' - '41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(' - '31)20(40-10)27-3-1-2-9(4-27)18(' - '23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,' - '(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,' - '11-,13-,14-,15-,16-,20-,21-/m1/s1'], + '25-7-24-17)28(8-26-12)21-16(32)14(30)11(' + '41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(' + '31)20(40-10)27-3-1-2-9(4-27)18(' + '23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,' + '(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,' + '11-,13-,14-,15-,16-,20-,21-/m1/s1'], 'chebi': ['CHEBI:57540']}, 'h_e': {'sbo': ['SBO:0000247'], 'inchi': ['InChI=1S/p+1/i/hH'], 'chebi': ['CHEBI:24636']}, '2obut_e': {'sbo': ['SBO:0000247'], 'inchi': ['InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,' - '7)/p-1'], + '7)/p-1'], 'chebi': ['CHEBI:16763']}, 'nadh_e': {'sbo': ['SBO:0000247'], 'inchi': ['InChI=1S/C21H29N7O14P2/c22-17-12-19(' - '25-7-24-17)28(8-26-12)21-16(32)14(30)11(' - '41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(' - '29)15(31)20(40-10)27-3-1-2-9(4-27)18(' - '23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,' - '5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,' - '25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1'], + '25-7-24-17)28(8-26-12)21-16(32)14(30)11(' + '41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(' + '29)15(31)20(40-10)27-3-1-2-9(4-27)18(' + '23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,' + '5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,' + '25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1'], 'chebi': ['CHEBI:57945']} } reaction_notes = {'CONFIDENCE_LEVEL': '4', 'NOTES': 'NCD', diff --git a/cobra/test/test_medium.py b/cobra/test/test_medium.py index c28115d85..f7db4306c 100644 --- a/cobra/test/test_medium.py +++ b/cobra/test/test_medium.py @@ -90,7 +90,6 @@ def test_demand(self, model): model.add_reaction(dm) dm.build_reaction_from_string("atp_c ->") dm = model.demands - print(dm) assert len(dm) == 1 assert "demand" in [r.id for r in dm] From d467a1429e373c96bfdefe5e7521950c4d081144 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Tue, 30 Jun 2020 09:20:11 +0530 Subject: [PATCH 24/76] modified directories paths --- .../test_new_annotation/test_history.py | 12 +++---- .../test_new_annotation/test_metadata.py | 34 ++++++++----------- 2 files changed, 19 insertions(+), 27 deletions(-) diff --git a/cobra/test/test_core/test_new_annotation/test_history.py b/cobra/test/test_core/test_new_annotation/test_history.py index 51ecb17ff..4f10747f6 100644 --- a/cobra/test/test_core/test_new_annotation/test_history.py +++ b/cobra/test/test_core/test_new_annotation/test_history.py @@ -7,14 +7,10 @@ from cobra.core.metadata.history import Creator, DateTime, History from cobra.io import read_sbml_model -from cobra.test import data_dir -metadata_examples_dir = Path(__file__).parent.parent / "examples" - - -def _read_ecoli_annotation_model(): - test_xml = os.path.join(data_dir, "e_coli_core_for_annotation.xml") +def _read_ecoli_annotation_model(data_directory): + test_xml = os.path.join(data_directory, "e_coli_core_for_annotation.xml") model = read_sbml_model(test_xml) return model @@ -47,8 +43,8 @@ def test_create_history(): assert len(history.modified) == 2 -def test_history_from_ecoli_xml(): - model = _read_ecoli_annotation_model() +def test_history_from_ecoli_xml(data_directory): + model = _read_ecoli_annotation_model(data_directory) history = History( creators=[ Creator( diff --git a/cobra/test/test_core/test_new_annotation/test_metadata.py b/cobra/test/test_core/test_new_annotation/test_metadata.py index c615dd47f..50306bba2 100644 --- a/cobra/test/test_core/test_new_annotation/test_metadata.py +++ b/cobra/test/test_core/test_new_annotation/test_metadata.py @@ -15,10 +15,6 @@ from cobra.core.species import Species from cobra.io import ( load_json_model, read_sbml_model, save_json_model, write_sbml_model) -from cobra.test import data_dir - - -metadata_examples_dir = data_dir ecoli_model_annotation = { "bqb_hasTaxon": [ @@ -96,9 +92,9 @@ def test_annotation(): } -def test_nested_annotation(): +def test_nested_annotation(data_directory): # testing via cvterms - with open(join(data_dir, "cvterms_nested.json"), "r") as f_cvterms: + with open(join(data_directory, "cvterms_nested.json"), "r") as f_cvterms: cvterms_data = json.load(f_cvterms) s = Species() @@ -162,14 +158,14 @@ def test_nested_annotation(): assert nested_data.equals(nested_cvt) -def _read_ecoli_annotation_model(): - test_xml = os.path.join(data_dir, "e_coli_core_for_annotation.xml") +def _read_ecoli_annotation_model(data_directory): + test_xml = os.path.join(data_directory, "e_coli_core_for_annotation.xml") model = read_sbml_model(test_xml) return model -def test_cvterms_from_ecoli_xml(): - model = _read_ecoli_annotation_model() +def test_cvterms_from_ecoli_xml(data_directory): + model = _read_ecoli_annotation_model(data_directory) qualifier_list = ['bqb_hasTaxon', 'bqm_is', 'bqm_isDescribedBy'] nested_cvt = CVTerms({ "bqb_isDescribedBy": [ @@ -202,19 +198,19 @@ def test_cvterms_from_ecoli_xml(): } -def test_writing_xml(tmp_path): - model = _read_ecoli_annotation_model() +def test_writing_xml(data_directory, tmp_path): + model = _read_ecoli_annotation_model(data_directory) assert write_sbml_model(model, tmp_path / "e_coli_core_writing.xml")is None -def test_write_json(): - model = _read_ecoli_annotation_model() - json_path = join(data_dir, "e_coli_core_json_writing.json") +def test_write_json(data_directory): + model = _read_ecoli_annotation_model(data_directory) + json_path = join(data_directory, "e_coli_core_json_writing.json") assert save_json_model(model, json_path, sort=False, pretty=True) is None -def test_read_new_json_model(): - json_path = join(data_dir, "e_coli_core_json_writing.json") +def test_read_new_json_model(data_directory): + json_path = join(data_directory, "e_coli_core_json_writing.json") model = load_json_model(json_path) assert model.annotation == { 'taxonomy': ['511145'], @@ -225,8 +221,8 @@ def test_read_new_json_model(): assert model.annotation.cvterms.equals(CVTerms(ecoli_model_annotation)) -def test_read_old_json_model(): - model = load_json_model(Path(data_dir) / "mini.json") +def test_read_old_json_model(data_directory): + model = load_json_model(Path(data_directory) / "mini.json") meta = model.metabolites[0] assert meta.annotation == { 'bigg.metabolite': ['13dpg'], From e4cc72b048ac7022e5b44321cedf4772f5fde176 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Tue, 30 Jun 2020 17:41:22 +0530 Subject: [PATCH 25/76] fixed imports and tox tests --- cobra/core/metadata/cvterm.py | 26 ++++++++++++------- cobra/core/metadata/history.py | 2 ++ cobra/core/metadata/keyvaluepair.py | 10 +++++-- cobra/core/metadata/metadata.py | 13 +++++++--- cobra/core/object.py | 5 ++-- cobra/io/json.py | 4 ++- cobra/test/conftest.py | 2 +- .../test_core/test_new_annotation/__init__.py | 3 +++ .../test_new_annotation/test_history.py | 2 ++ .../test_new_annotation/test_keyvaluepair.py | 2 ++ .../test_new_annotation/test_metadata.py | 3 +++ setup.py | 1 + 12 files changed, 54 insertions(+), 19 deletions(-) create mode 100644 cobra/test/test_core/test_new_annotation/__init__.py diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 9eb817f54..4d65953f3 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -7,13 +7,20 @@ """ from __future__ import absolute_import +import collections import re import warnings from collections import defaultdict -from collections.abc import MutableMapping, MutableSequence from enum import Enum +try: + collectionsAbc = collections.abc +except AttributeError: + collectionsAbc = collections + + + # the supported qualifiers for cvterm class Qualifier(Enum): bqb_is = 0 @@ -60,8 +67,7 @@ class CVTerm(object): a uri identifying external resource """ - def __init__(self, qualifier: 'Qualifier' = Qualifier.bqb_is, - resource: 'str' = None): + def __init__(self, qualifier=Qualifier.bqb_is, resource=None): self.uri = resource if isinstance(qualifier, Qualifier): self.qualifier = qualifier @@ -96,7 +102,7 @@ def parse_provider_identifier(self): return provider, identifier -class CVTerms(MutableMapping): +class CVTerms(collectionsAbc.MutableMapping): """ Representation of all CVTerms of an object in their dependency structure. It is like a dictionary where @@ -123,7 +129,7 @@ class CVTerms(MutableMapping): } """ - def __init__(self, data: 'dict' = None): + def __init__(self, data=None): self._annotations = defaultdict(list) self._cvterms = defaultdict(CVList) if data is None: @@ -143,7 +149,7 @@ def __init__(self, data: 'dict' = None): raise TypeError("Invalid format for CVTerms: '{}'".format(data)) @staticmethod - def parse_cvterms(data) -> 'CVTerms': + def parse_cvterms(data): """Tries to parse the CVterms.""" if data is None or isinstance(data, dict): return CVTerms(data) @@ -183,7 +189,7 @@ def add_cvterm(self, cvterm, index): raise UnboundLocalError("The index is out of bound:" " {}".format(index)) - def add_cvterms(self, cvterms: 'CVTerms' = None): + def add_cvterms(self, cvterms=None): """ Adds multiple CVTerm to CVTerms. @@ -213,7 +219,7 @@ def add_cvterms(self, cvterms: 'CVTerms' = None): raise TypeError("The value passed must be of " "type CVTerms: {}".format(cvterms)) - def add_simple_annotations(self, data: None): + def add_simple_annotations(self, data=None): """ Adds cvterms via old annotation format. If no qualifier is linked to the identifier, default qualifier i.e "bqb_is" @@ -355,7 +361,7 @@ def __repr__(self): return '{}'.format(dict(self._cvterms)) -class CVList(MutableSequence): +class CVList(collectionsAbc.MutableSequence): """ Class representation of all sets of resources and their nested annotation corresponding to a given qualifier. It have similar @@ -379,7 +385,7 @@ class CVList(MutableSequence): a list containing entries confirming to ExternalResources structure """ - def __init__(self, data: 'list' = None): + def __init__(self, data=None): self._sequence = list() if data is None: diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index 00848b0c5..44002504b 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -1,5 +1,7 @@ # -*- coding: utf-8 -*- +from __future__ import absolute_import + import datetime from typing import List diff --git a/cobra/core/metadata/keyvaluepair.py b/cobra/core/metadata/keyvaluepair.py index 395eff713..948aaf047 100644 --- a/cobra/core/metadata/keyvaluepair.py +++ b/cobra/core/metadata/keyvaluepair.py @@ -2,10 +2,16 @@ from __future__ import absolute_import -from collections.abc import MutableMapping, MutableSequence +import collections -class ListOfKeyValue(MutableSequence): +try: + collectionsAbc = collections.abc +except AttributeError: + collectionsAbc = collections + + +class ListOfKeyValue(collectionsAbc.MutableSequence): """A list extension to store key-value pairs Parameters diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index a005dc7ec..d9c7a3cc9 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -2,15 +2,22 @@ from __future__ import absolute_import +import collections from collections import defaultdict -from collections.abc import MutableMapping -from cobra.core.metadata.cvterm import CVTerm, CVTerms, Qualifier +from cobra.core.metadata.cvterm import CVTerms from cobra.core.metadata.history import History from cobra.core.metadata.keyvaluepair import KeyValueDict, ListOfKeyValue -class MetaData(MutableMapping): +try: + collectionsAbc = collections.abc +except AttributeError: + collectionsAbc = collections + + + +class MetaData(collectionsAbc.MutableMapping): """Class representation of the meta-data of an object. Meta-data consists of three components: diff --git a/cobra/core/object.py b/cobra/core/object.py index a63d5491a..b83b3fc47 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -2,10 +2,11 @@ from __future__ import absolute_import +from collections import defaultdict + from six import string_types -from collections import defaultdict -from cobra.core.metadata import MetaData, CVList +from cobra.core.metadata import CVList, MetaData class Object(object): diff --git a/cobra/io/json.py b/cobra/io/json.py index 8a4472f9b..4405e62bf 100644 --- a/cobra/io/json.py +++ b/cobra/io/json.py @@ -2,8 +2,10 @@ from __future__ import absolute_import -from six import string_types from pathlib import Path + +from six import string_types + from cobra.io.dict import model_from_dict, model_to_dict diff --git a/cobra/test/conftest.py b/cobra/test/conftest.py index 7bbb12492..fe4ffb11d 100644 --- a/cobra/test/conftest.py +++ b/cobra/test/conftest.py @@ -3,11 +3,11 @@ from __future__ import absolute_import import json +from copy import deepcopy from os.path import join import pytest from pandas import DataFrame -from copy import deepcopy import cobra.util.solver as sutil from cobra import Metabolite, Model, Reaction diff --git a/cobra/test/test_core/test_new_annotation/__init__.py b/cobra/test/test_core/test_new_annotation/__init__.py new file mode 100644 index 000000000..2825e7a3b --- /dev/null +++ b/cobra/test/test_core/test_new_annotation/__init__.py @@ -0,0 +1,3 @@ +# -*- coding: utf-8 -*- + +from __future__ import absolute_import diff --git a/cobra/test/test_core/test_new_annotation/test_history.py b/cobra/test/test_core/test_new_annotation/test_history.py index 4f10747f6..33b93d9fc 100644 --- a/cobra/test/test_core/test_new_annotation/test_history.py +++ b/cobra/test/test_core/test_new_annotation/test_history.py @@ -1,5 +1,7 @@ # -*- coding: utf-8 -*- +from __future__ import absolute_import + import os from pathlib import Path diff --git a/cobra/test/test_core/test_new_annotation/test_keyvaluepair.py b/cobra/test/test_core/test_new_annotation/test_keyvaluepair.py index 85164c727..16f419744 100644 --- a/cobra/test/test_core/test_new_annotation/test_keyvaluepair.py +++ b/cobra/test/test_core/test_new_annotation/test_keyvaluepair.py @@ -1,5 +1,7 @@ # -*- coding: utf-8 -*- +from __future__ import absolute_import + import pytest from cobra.core.metadata.keyvaluepair import KeyValueDict, ListOfKeyValue diff --git a/cobra/test/test_core/test_new_annotation/test_metadata.py b/cobra/test/test_core/test_new_annotation/test_metadata.py index 50306bba2..88eae2a13 100644 --- a/cobra/test/test_core/test_new_annotation/test_metadata.py +++ b/cobra/test/test_core/test_new_annotation/test_metadata.py @@ -4,6 +4,8 @@ Tests for the metadata structures """ +from __future__ import absolute_import + import json import os from os.path import join @@ -16,6 +18,7 @@ from cobra.io import ( load_json_model, read_sbml_model, save_json_model, write_sbml_model) + ecoli_model_annotation = { "bqb_hasTaxon": [ { diff --git a/setup.py b/setup.py index c7dfeef3a..1e6ca1447 100644 --- a/setup.py +++ b/setup.py @@ -51,6 +51,7 @@ "optlang>=1.4.2", "depinfo", "python-libsbml-experimental==5.18.1", + "enum34" ], tests_require=[ "jsonschema > 2.5", From 32a81da1a76522757e35429b3940d1d002433859 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Wed, 1 Jul 2020 18:43:08 +0530 Subject: [PATCH 26/76] solved the problem of annotation copy --- cobra/core/model.py | 12 ++++++++---- cobra/test/conftest.py | 3 +-- 2 files changed, 9 insertions(+), 6 deletions(-) diff --git a/cobra/core/model.py b/cobra/core/model.py index ac44a87d2..c11b5ef8c 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -324,7 +324,7 @@ def copy(self): """ new = self.__class__() do_not_copy_by_ref = {"metabolites", "reactions", "genes", "notes", - "annotation", "groups"} + "_annotation", "groups"} for attr in self.__dict__: if attr not in do_not_copy_by_ref: new.__dict__[attr] = self.__dict__[attr] @@ -332,7 +332,7 @@ def copy(self): new.annotation = deepcopy(self.annotation) new.metabolites = DictList() - do_not_copy_by_ref = {"_reaction", "_model"} + do_not_copy_by_ref = {"_reaction", "_model", "_annotation"} for metabolite in self.metabolites: new_met = metabolite.__class__() for attr, value in iteritems(metabolite.__dict__): @@ -340,6 +340,7 @@ def copy(self): new_met.__dict__[attr] = copy( value) if attr == "formula" else value new_met._model = new + new_met.annotation = deepcopy(metabolite.annotation) new.metabolites.append(new_met) new.genes = DictList() @@ -350,16 +351,18 @@ def copy(self): new_gene.__dict__[attr] = copy( value) if attr == "formula" else value new_gene._model = new + new_gene.annotation = deepcopy(gene.annotation) new.genes.append(new_gene) new.reactions = DictList() - do_not_copy_by_ref = {"_model", "_metabolites", "_genes"} + do_not_copy_by_ref = {"_model", "_metabolites", "_genes", "_annotation"} for reaction in self.reactions: new_reaction = reaction.__class__() for attr, value in iteritems(reaction.__dict__): if attr not in do_not_copy_by_ref: new_reaction.__dict__[attr] = copy(value) new_reaction._model = new + new_reaction._annotation = deepcopy(reaction.annotation) new.reactions.append(new_reaction) # update awareness for metabolite, stoic in iteritems(reaction._metabolites): @@ -372,7 +375,7 @@ def copy(self): new_gene._reaction.add(new_reaction) new.groups = DictList() - do_not_copy_by_ref = {"_model", "_members"} + do_not_copy_by_ref = {"_model", "_members", "_annotation"} # Groups can be members of other groups. We initialize them first and # then update their members. for group in self.groups: @@ -381,6 +384,7 @@ def copy(self): if attr not in do_not_copy_by_ref: new_group.__dict__[attr] = copy(value) new_group._model = new + new_group.annotation = group.annotation new.groups.append(new_group) for group in self.groups: new_group = new.groups.get_by_id(group.id) diff --git a/cobra/test/conftest.py b/cobra/test/conftest.py index fe4ffb11d..cf82e13cb 100644 --- a/cobra/test/conftest.py +++ b/cobra/test/conftest.py @@ -3,7 +3,6 @@ from __future__ import absolute_import import json -from copy import deepcopy from os.path import join import pytest @@ -52,7 +51,7 @@ def small_model(): @pytest.fixture(scope="function") def model(small_model): - return deepcopy(small_model) + return small_model.copy() @pytest.fixture(scope="session") From a07ccaf61816d5d616c0a378aa82dbd50765ddbd Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 2 Jul 2020 18:45:26 +0530 Subject: [PATCH 27/76] new notes format --- cobra/core/metadata/__init__.py | 1 + cobra/core/metadata/cvterm.py | 1 - cobra/core/metadata/metadata.py | 1 - cobra/core/metadata/notes.py | 112 ++++++++++++++ cobra/core/model.py | 3 +- cobra/core/object.py | 15 +- cobra/io/dict.py | 18 ++- cobra/io/sbml.py | 37 ++--- .../test/data/e_coli_core_for_annotation.xml | 14 ++ cobra/test/data/e_coli_core_json_writing.json | 7 +- .../test_new_annotation/test_metadata.py | 3 +- .../test_new_annotation/test_notes.py | 140 ++++++++++++++++++ cobra/test/test_io/test_notes.py | 36 ----- 13 files changed, 314 insertions(+), 74 deletions(-) create mode 100644 cobra/core/metadata/notes.py create mode 100644 cobra/test/test_core/test_new_annotation/test_notes.py delete mode 100644 cobra/test/test_io/test_notes.py diff --git a/cobra/core/metadata/__init__.py b/cobra/core/metadata/__init__.py index 78fbcfc22..bf70af3cd 100644 --- a/cobra/core/metadata/__init__.py +++ b/cobra/core/metadata/__init__.py @@ -7,3 +7,4 @@ from cobra.core.metadata.history import Creator, DateTime, History from cobra.core.metadata.keyvaluepair import ListOfKeyValue from cobra.core.metadata.metadata import MetaData +from cobra.core.metadata.notes import Notes diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 4d65953f3..62a92cd56 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -20,7 +20,6 @@ collectionsAbc = collections - # the supported qualifiers for cvterm class Qualifier(Enum): bqb_is = 0 diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index d9c7a3cc9..ed1572798 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -16,7 +16,6 @@ collectionsAbc = collections - class MetaData(collectionsAbc.MutableMapping): """Class representation of the meta-data of an object. diff --git a/cobra/core/metadata/notes.py b/cobra/core/metadata/notes.py new file mode 100644 index 000000000..3ebb2b330 --- /dev/null +++ b/cobra/core/metadata/notes.py @@ -0,0 +1,112 @@ +# -*- coding: utf-8 -*- + +from __future__ import absolute_import + +import collections +import re + +try: + collectionsAbc = collections.abc +except AttributeError: + collectionsAbc = collections + + +pattern_notes = re.compile( + r"<(?P(\w+:)?)p[^>]*>(?P.*?)", + re.IGNORECASE | re.DOTALL +) + + +class Notes(collectionsAbc.MutableMapping): + + def __init__(self, notes_str=None): + self._notes_str = notes_str + self._data = {} + self.update_notes_dict() + + def update_notes_dict(self): + if self._notes_str and len(self._notes_str) > 0: + notes_store = dict() + for match in pattern_notes.finditer(self._notes_str): + try: + # Python 2.7 does not allow keywords for split. + # Python 3 can have (":", maxsplit=1) + key, value = match.group("content").split(":", 1) + except ValueError: + print("WARNING : Unexpected content format '{}'.", + match.group("content")) + continue + self._data[key.strip()] = value.strip() + return {k: v for k, v in notes_store.items() if len(v) > 0} + else: + return {} + + def update_notes_str(self, key, value): + if self._notes_str is None: + raise ValueError("Notes string is not a right place " + "to store key value pairs. Store them " + "at appropriate place in the document.") + if not isinstance(value, str): + print("WARNING : The value must be of type string. \n" + "Converting value in string type and " + "then putting in notes string.") + value = str(value) + pattern = re.compile( + r"<(?P(\w+:)?)p[^>]*>(\s*){}(\s*):(\s*)" + r"(?P.*?)(\s*)".format(key), + re.IGNORECASE | re.DOTALL + ) + match = re.search(pattern, self._notes_str) + if match is None: + del self._data[key] + raise ValueError("Notes string is not a right place to store " + "key value pairs. Store them at appropriate" + " place in the document.") + else: + start = match.start('content') + end = match.end('content') + modified_str = self._notes_str[:start] + \ + value + self._notes_str[end:] + self._notes_str = modified_str + + def set_notes(self, notes_str): + self._notes_str = notes_str + self._data = {} + if notes_str is None: + return + elif not isinstance(notes_str, str): + raise TypeError("notes data must be of type " + "string: {}".format(notes_str)) + else: + self.update_notes_dict() + + def get_notes_str(self): + return self._notes_str + + def equals(self, new_notes): + if self.get_notes_str() == new_notes.get_notes_str(): + return True + else: + return False + + def __getitem__(self, key): + return self._data[key] + + def __setitem__(self, key, value): + self._data[key] = value + self.update_notes_str(key, value) + + def __delitem__(self, key): + del self._data[key] + + def __iter__(self): + return iter(self._data) + + def __len__(self): + return len(self._data) + + def __str__(self): + return self._notes_str + + def __repr__(self): + return self._notes_str diff --git a/cobra/core/model.py b/cobra/core/model.py index c11b5ef8c..9c32a61b9 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -355,7 +355,8 @@ def copy(self): new.genes.append(new_gene) new.reactions = DictList() - do_not_copy_by_ref = {"_model", "_metabolites", "_genes", "_annotation"} + do_not_copy_by_ref = {"_model", "_metabolites", + "_genes", "_annotation"} for reaction in self.reactions: new_reaction = reaction.__class__() for attr, value in iteritems(reaction.__dict__): diff --git a/cobra/core/object.py b/cobra/core/object.py index b83b3fc47..38294ec53 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -6,7 +6,7 @@ from six import string_types -from cobra.core.metadata import CVList, MetaData +from cobra.core.metadata import CVList, MetaData, Notes class Object(object): @@ -23,7 +23,7 @@ def __init__(self, id=None, name=""): self._id = id self.name = name - self.notes = {} + self._notes = Notes() self._annotation = MetaData() @property @@ -41,6 +41,17 @@ def id(self, value): else: self._id = value + @property + def notes(self): + return getattr(self, "_notes", None) + + @notes.setter + def notes(self, data): + if isinstance(data, Notes): + self._notes = data + return + self._notes.set_notes(data) + @property def annotation(self): return getattr(self, "_annotation", None) diff --git a/cobra/io/dict.py b/cobra/io/dict.py index ed008e789..1ca5f647a 100644 --- a/cobra/io/dict.py +++ b/cobra/io/dict.py @@ -10,7 +10,7 @@ from six import iteritems, string_types from cobra.core import Gene, Metabolite, Model, Reaction -from cobra.core.metadata import MetaData +from cobra.core.metadata import MetaData, Notes from cobra.util.solver import set_objective @@ -68,6 +68,8 @@ def _fix_type(value): return list(value) if isinstance(value, dict): return OrderedDict((key, value[key]) for key in sorted(value)) + if isinstance(value, Notes): + return str(value) # handle legacy Formula type if value.__class__.__name__ == "Formula": return str(value) @@ -113,6 +115,8 @@ def _update_optional(cobra_object, new_dict, optional_attribute_dict, for key in ordered_keys: default = optional_attribute_dict[key] value = getattr(cobra_object, key) + if key == 'notes' and value.get_notes_str() is None: + continue if value is None or value == default: continue if key == "annotation": @@ -135,6 +139,9 @@ def metabolite_from_dict(metabolite): if k == "annotation": value = _extract_annotation(v) setattr(new_metabolite, k, value) + elif k == "notes": + notes_data = Notes(v) + setattr(new_metabolite, k, notes_data) else: setattr(new_metabolite, k, v) return new_metabolite @@ -155,6 +162,9 @@ def gene_from_dict(gene): if k == "annotation": value = _extract_annotation(v) setattr(new_gene, k, value) + elif k == "notes": + notes_data = Notes(v) + setattr(new_gene, k, notes_data) else: setattr(new_gene, k, v) return new_gene @@ -188,6 +198,9 @@ def reaction_from_dict(reaction, model): if k == "annotation": value = _extract_annotation(v) setattr(new_reaction, k, value) + elif k == "notes": + notes_data = Notes(v) + setattr(new_reaction, k, notes_data) else: setattr(new_reaction, k, v) return new_reaction @@ -274,6 +287,9 @@ def model_from_dict(obj): if k == "annotation": value = _extract_annotation(v) setattr(model, k, value) + elif k == "notes": + notes_data = Notes(v) + setattr(model, k, notes_data) elif k in {'id', 'name', 'notes', 'compartments'}: setattr(model, k, v) return model diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 265065440..add197a8c 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -45,7 +45,7 @@ from cobra.core import Gene, Group, Metabolite, Model, Reaction from cobra.core.gene import parse_gpr from cobra.core.metadata import ( - Creator, CVList, CVTerm, CVTerms, DateTime, MetaData, Qualifier) + Creator, CVList, CVTerms, DateTime, MetaData, Qualifier, Notes) from cobra.manipulation.validate import check_metabolite_compartment_formula from cobra.util.solver import linear_reaction_coefficients, set_objective @@ -1298,7 +1298,7 @@ def _check(value, message): # Notes # ----------------------------------------------------------------------------- def _parse_notes_dict(sbase): - """ Creates dictionary of COBRA notes. + """ Creates Notes object. Parameters ---------- @@ -1306,24 +1306,11 @@ def _parse_notes_dict(sbase): Returns ------- - dict of notes + Notes object """ notes = sbase.getNotesString() - if notes and len(notes) > 0: - notes_store = dict() - for match in pattern_notes.finditer(notes): - try: - # Python 2.7 does not allow keywords for split. - # Python 3 can have (":", maxsplit=1) - key, value = match.group("content").split(":", 1) - except ValueError: - LOGGER.debug("Unexpected content format '{}'.", - match.group("content")) - continue - notes_store[key.strip()] = value.strip() - return {k: v for k, v in notes_store.items() if len(v) > 0} - else: - return {} + cobra_notes = Notes(notes) + return cobra_notes def _sbase_notes_dict(sbase, notes): @@ -1336,14 +1323,12 @@ def _sbase_notes_dict(sbase, notes): notes : notes object notes information from cobra object """ - if notes and len(notes) > 0: - tokens = [''] + \ - ["

{}: {}

".format(k, v) for (k, v) in notes.items()] + \ - [""] - _check( - sbase.setNotes("\n".join(tokens)), - "Setting notes on sbase: {}".format(sbase) - ) + if notes.get_notes_str() is None: + return + _check( + sbase.setNotes(notes.get_notes_str()), + "Setting notes on sbase: {}".format(sbase) + ) # ----------------------------------------------------------------------------- diff --git a/cobra/test/data/e_coli_core_for_annotation.xml b/cobra/test/data/e_coli_core_for_annotation.xml index 5c06bc011..fa87d46cb 100644 --- a/cobra/test/data/e_coli_core_for_annotation.xml +++ b/cobra/test/data/e_coli_core_for_annotation.xml @@ -5,6 +5,7 @@ xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" xmlns:groups="
+

Key1 : Value1

@@ -5374,6 +5375,19 @@ xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" xmlns:groups=" + + +
+

Key1 : Value1

+

Key2 : Value2

+
+

A Heading

+
e_coli_core - Escherichia coli str. K-12 substr. MG1655
+
+

Key3 : Value3

+
+ + diff --git a/cobra/test/data/e_coli_core_json_writing.json b/cobra/test/data/e_coli_core_json_writing.json index 5146c3a95..55ea9f6fd 100644 --- a/cobra/test/data/e_coli_core_json_writing.json +++ b/cobra/test/data/e_coli_core_json_writing.json @@ -5944,11 +5944,7 @@ } ], "name": "Escherichia coli str. K-12 substr. MG1655", - "notes": { - "For specific licensing terms about this particular model and regulations of commercial use, see\n this model in BiGG Models knowledge-base.", - "Redistribution and use of any part of this model from BiGG Models knowledge-base, with or without modification, are permitted provided that the following conditions are met": "
    \n
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. \n
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided\n with the distribution.
    3. \n
This model is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.", - "This is a metabolism model of Escherichia coli str. K-12 substr. MG1655 in\n SBML\u00a0format." - }, + "notes": "\n \n

Description

\n
\n

This is a metabolism model of Escherichia coli str. K-12 substr. MG1655 in\n SBML\u00a0format.

\n
\n
The content of this model has been carefully created in a manual research effort. This file has been exported from the software\n COBRApy\u00a0and further processed with the\n JSBML-based\n ModelPolisher\u00a0application.
\n
This file has been produced by the\n Systems Biology Research Group\u00a0using\n BiGG Models knowledge-base\u00a0version of Feb 24, 2018, where it is currently hosted and\n identified by:\n e_coli_core.
\n

Terms of use

\n
Copyright \u00a9 2017 The Regents of the University of California.
\n
\n

Redistribution and use of any part of this model from BiGG Models knowledge-base, with or without modification, are permitted provided that the following conditions are met:\n

    \n
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. \n
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided\n with the distribution.
    3. \n
This model is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

\n

For specific licensing terms about this particular model and regulations of commercial use, see\n this model in BiGG Models knowledge-base.

\n
\n

References

When using content from BiGG Models knowledge-base in your research works, please cite\n
\n
King ZA, Lu JS, Dr\u00e4ger A, Miller PC, Federowicz S, Lerman JA, Ebrahim A, Palsson BO, and\u00a0Lewis NE. (2015).\n
BiGG Models: A platform for integrating, standardizing, and sharing genome-scale models.\n Nucl Acids Res.\n doi:10.1093/nar/gkv1049
\n
\n ", "reactions": [ { "annotation": { @@ -5983,6 +5979,7 @@ "nadh_c": 1.0 }, "name": "Acetaldehyde dehydrogenase (acetylating)", + "notes": "\n \n
\n

Key1 : Value1

\n

Key2 : Value2

\n
\n

A Heading

\n
e_coli_core - Escherichia coli str. K-12 substr. MG1655
\n
\n

Key3 : Value3

\n
\n \n", "upper_bound": 1000.0 }, { diff --git a/cobra/test/test_core/test_new_annotation/test_metadata.py b/cobra/test/test_core/test_new_annotation/test_metadata.py index 88eae2a13..a49929ec1 100644 --- a/cobra/test/test_core/test_new_annotation/test_metadata.py +++ b/cobra/test/test_core/test_new_annotation/test_metadata.py @@ -203,7 +203,8 @@ def test_cvterms_from_ecoli_xml(data_directory): def test_writing_xml(data_directory, tmp_path): model = _read_ecoli_annotation_model(data_directory) - assert write_sbml_model(model, tmp_path / "e_coli_core_writing.xml")is None + assert write_sbml_model(model, tmp_path / + "e_coli_core_writing.xml") is None def test_write_json(data_directory): diff --git a/cobra/test/test_core/test_new_annotation/test_notes.py b/cobra/test/test_core/test_new_annotation/test_notes.py new file mode 100644 index 000000000..ebde7f59c --- /dev/null +++ b/cobra/test/test_core/test_new_annotation/test_notes.py @@ -0,0 +1,140 @@ +from os.path import join + +import pytest + +from cobra.core.metadata import Notes +from cobra.io import ( + load_json_model, read_sbml_model, save_json_model, write_sbml_model) + + +incoming_notes_str = '\ +\n\ + \n\ +
\n\ +

Key1 : Value1

\n\ +

Key2 : Value2

\n\ +
\n\ +

A Heading

\n\ +
e_coli_core - Escherichia coli ' \ + 'str. K-12 substr. MG1655
\n\ +
\n\ +

Key3 : Value3

\n\ +
\n\ + \n\ +' + +modified_notes_str = '\ +\n\ + \n\ +
\n\ +

Key1 : New Value 1

\n\ +

Key2 : Value2

\n\ +
\n\ +

A Heading

\n\ +
e_coli_core - Escherichia coli ' \ + 'str. K-12 substr. MG1655
\n\ +
\n\ +

Key3 : New Value 3

\n\ +
\n\ + \n\ +' + + +def test_notes(data_directory, tmp_path): + """reading notes from SBML to cobra model""" + model = read_sbml_model(join(data_directory, + "e_coli_core_for_annotation.xml")) + rx1 = model.reactions[0] + # making notes object to test equality check of + # two notes object + notes = Notes(incoming_notes_str) + + assert rx1.notes.get_notes_str() == incoming_notes_str + assert rx1.notes.equals(notes) + + # keys inside notes dict + list_of_keys = ['Key1', 'Key2', 'Key3'] + + for key in list_of_keys: + assert key in rx1.notes + + assert rx1.notes['Key1'] == 'Value1' + assert rx1.notes['Key2'] == 'Value2' + assert rx1.notes['Key3'] == 'Value3' + + # modifying already present key-value + rx1.notes["Key1"] = "New Value 1" + rx1.notes["Key3"] = "New Value 3" + + # trying to insert a new key-value + with pytest.raises(ValueError): + rx1.notes["Key4"] = "New Value 3" + + # checking modified notes dict and string + assert rx1.notes.get_notes_str() == modified_notes_str + assert rx1.notes['Key1'] == 'New Value 1' + assert rx1.notes['Key2'] == 'Value2' + assert rx1.notes['Key3'] == 'New Value 3' + + # writing and reading back the model + path_to_file = join(str(tmp_path), "model_notes.xml") + write_sbml_model(model, path_to_file) + + model_after_reading = read_sbml_model(path_to_file) + rx1_after_reading = model_after_reading.reactions[0] + + # checks after reading model back again + assert rx1_after_reading.notes.get_notes_str() == modified_notes_str + assert rx1_after_reading.notes['Key1'] == 'New Value 1' + assert rx1_after_reading.notes['Key2'] == 'Value2' + assert rx1_after_reading.notes['Key3'] == 'New Value 3' + + +def test_reading_writing_notes(data_directory, tmp_path): + # reading model with notes + model = read_sbml_model(join(data_directory, + "e_coli_core_for_annotation.xml")) + + # checking notes data + rx1 = model.reactions[0] + assert rx1.notes.get_notes_str() == incoming_notes_str + + # reading and writing in json format + path_to_json = join(str(tmp_path), "json_notes.json") + save_json_model(model, path_to_json) + + model_from_json = load_json_model(path_to_json) + rx1_from_json = model_from_json.reactions[0] + assert rx1_from_json.notes.get_notes_str() == incoming_notes_str + + +# def test_notes(tmp_path): +# """Testing if model notes are written in SBML""" +# path_to_file = join(str(tmp_path), "model_notes.xml") + +# # making a minimal cobra model to test notes +# model = cobra.Model("e_coli_core") +# model.notes["Remark"] = "...Model Notes..." +# met = cobra.Metabolite("pyr_c", compartment="c") +# model.add_metabolites([met]) +# met.notes["Remark"] = "Note with \n newline" +# rxn = cobra.Reaction("R_ATPM") +# model.add_reactions([rxn]) +# rxn.notes["Remark"] = "What about me?" +# model.objective_direction = "max" +# model.objective = rxn +# write_sbml_model(model, path_to_file) + +# # reading the model back +# model_after_reading = read_sbml_model(path_to_file) +# met_after_reading = model_after_reading.metabolites.get_by_id("pyr_c") +# reaction_after_reading = model_after_reading.reactions.get_by_id("R_ATPM") + +# # checking if notes are written to model +# assert model_after_reading.notes["Remark"] == "...Model Notes..." + +# # checking notes for metabolite and reaction +# assert met_after_reading.notes["Remark"] == "Note with \n newline" +# assert reaction_after_reading.notes["Remark"] == "What about me?" diff --git a/cobra/test/test_io/test_notes.py b/cobra/test/test_io/test_notes.py deleted file mode 100644 index c57494a59..000000000 --- a/cobra/test/test_io/test_notes.py +++ /dev/null @@ -1,36 +0,0 @@ -from os.path import join - -import pytest - -import cobra -from cobra.io import read_sbml_model, write_sbml_model - - -def test_notes(tmp_path): - """Testing if model notes are written in SBML""" - path_to_file = join(str(tmp_path), "model_notes.xml") - - # making a minimal cobra model to test notes - model = cobra.Model("e_coli_core") - model.notes["Remark"] = "...Model Notes..." - met = cobra.Metabolite("pyr_c", compartment="c") - model.add_metabolites([met]) - met.notes["Remark"] = "Note with \n newline" - rxn = cobra.Reaction("R_ATPM") - model.add_reactions([rxn]) - rxn.notes["Remark"] = "What about me?" - model.objective_direction = "max" - model.objective = rxn - write_sbml_model(model, path_to_file) - - # reading the model back - model_after_reading = read_sbml_model(path_to_file) - met_after_reading = model_after_reading.metabolites.get_by_id("pyr_c") - reaction_after_reading = model_after_reading.reactions.get_by_id("R_ATPM") - - # checking if notes are written to model - assert model_after_reading.notes["Remark"] == "...Model Notes..." - - # checking notes for metabolite and reaction - assert met_after_reading.notes["Remark"] == "Note with \n newline" - assert reaction_after_reading.notes["Remark"] == "What about me?" From f69a55ce57d853cdae13ecc64cf548cff2a225bd Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 2 Jul 2020 18:45:52 +0200 Subject: [PATCH 28/76] code refactoring --- cobra/core/metadata/__init__.py | 2 +- cobra/core/metadata/history.py | 231 +++++++++--------- cobra/io/dict.py | 2 +- cobra/io/sbml.py | 12 +- .../__init__.py | 0 .../test_history.py | 35 +-- .../test_keyvaluepair.py | 0 .../test_metadata.py | 0 .../test_notes.py | 0 9 files changed, 148 insertions(+), 134 deletions(-) rename cobra/test/test_core/{test_new_annotation => test_metadata}/__init__.py (100%) rename cobra/test/test_core/{test_new_annotation => test_metadata}/test_history.py (68%) rename cobra/test/test_core/{test_new_annotation => test_metadata}/test_keyvaluepair.py (100%) rename cobra/test/test_core/{test_new_annotation => test_metadata}/test_metadata.py (100%) rename cobra/test/test_core/{test_new_annotation => test_metadata}/test_notes.py (100%) diff --git a/cobra/core/metadata/__init__.py b/cobra/core/metadata/__init__.py index bf70af3cd..d6d7e32c8 100644 --- a/cobra/core/metadata/__init__.py +++ b/cobra/core/metadata/__init__.py @@ -4,7 +4,7 @@ from cobra.core.metadata.cvterm import ( CVList, CVTerm, CVTerms, ExternalResources, Qualifier) -from cobra.core.metadata.history import Creator, DateTime, History +from cobra.core.metadata.history import Creator, HistoryDateTime, History from cobra.core.metadata.keyvaluepair import ListOfKeyValue from cobra.core.metadata.metadata import MetaData from cobra.core.metadata.notes import Notes diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index 44002504b..f56677b0a 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -6,6 +6,65 @@ from typing import List +class HistoryDateTime(object): + """ + Class representation of DateTimes allowed inside model history. + This class make sure that dates passed must be of the form: + + %Y-%m-%dT%H:%M:%S%z + + Parameter + --------- + datetime: str + date in the form of a string + """ + + def __init__(self, datetime=None): + # FIXME: accept python DateTimes & strings + self.datetime = datetime + + @property + def datetime(self): + return getattr(self, "_date", None) + + @datetime.setter + def datetime(self, value): + """ + Before setting the date, it first checks if date + is in valid format or not. + """ + # FIXME: add python Datetime support + + if value is None: + # FIXME: is default a good idea? probably not (better None) + value = "2000-01-01T00:00:00+00:00" + + self.validate_date(value) + self._date = value + + def __eq__(self, value): + return self.datetime == value.datetime + + @staticmethod + def validate_date(date_text): + """Validate if the date format is of type w3cdtf ISO 8601""" + if not isinstance(date_text, str): + raise TypeError("The date passed must be of " + "type string: {}".format(date_text)) + + try: + datetime.datetime.strptime(date_text, '%Y-%m-%dT%H:%M:%S%z') + except ValueError as e: + raise ValueError(str(e)) + return True + + def __str__(self): + return self._date + + def __repr__(self): + return self._date + + class History(object): """ Class representation of history of a given component. @@ -16,34 +75,31 @@ class History(object): ---------- creators : list A list of cobra creators - created : string + created_date : string The date when component is created in W3CDTF ISO 8601 format - modified : list + modified_dates : list A list of dates (of type DateTime) about the component modification Attributes ---------- creator : list A list containing details of creators of the component - created : DateTime + created_date : HistoryDateTime The date when component is created in W3CDTF ISO 8601 format - modified : list + modified_dates : list A list of dates about the component modification """ - def __init__(self, creators: 'list' = None, created: 'DateTime' = None, - modified: 'list' = None): - if creators is None: - creators = [] - self._creators = list(creators) - if modified is None: - modified = [] - self._modified = list(modified) - if created is None: - self._created = None - else: - self._created = created + def __init__(self, creators: List = None, created_date: HistoryDateTime = None, + modified_dates: List = None): + self._creators = [] + self._created_date = None + self._modified_dates = [] + + self.creators = creators + self.created_date = created_date + self.modified_dates = modified_dates @staticmethod def parse_history(data) -> 'History': @@ -60,68 +116,78 @@ def parse_history(data) -> 'History': raise TypeError("Invalid format for " "History: '{}'".format(data)) - @property - def created(self): - return getattr(self, "_created", None) - - @created.setter - def created(self, value): - if not isinstance(value, DateTime): - raise TypeError("Created date must be of type" - " DateTime: {}".format(value)) - else: - self._created = value - @property def creators(self): - return getattr(self, "_creators", []) + return self._creators @creators.setter def creators(self, value): + if value is None: + value = [] + if not isinstance(value, list): - raise TypeError("Creators must be wrapped inside " - "a list: {}".format(value)) + raise TypeError("Creators must be a list " + "{}".format(value)) else: self._creators = value @property - def modified(self): - return getattr(self, "_modified", []) + def created_date(self): + return self._created_date - @modified.setter - def modified(self, value): + @created_date.setter + def created_date(self, value): + if not isinstance(value, HistoryDateTime): + raise TypeError("'created_date' must be of type" + " DateTime: {}".format(value)) + else: + self._created_date = value + + @property + def modified_dates(self): + return self._modified_dates + + @modified_dates.setter + def modified_dates(self, value): + if value is None: + value = [] if not isinstance(value, list): - raise TypeError("Modified dates must be wrapped inside" + raise TypeError("'modified_dates' must be wrapped inside" " a list: {}".format(value)) else: - self._modified = value + self._modified_dates = value - def isSetHistory(self): - if self.created is None and len(self.creators) == 0 \ - and len(self.modified) == 0: - return False - else: + def is_set_history(self) -> bool: + """Checks if history is set. + Returns true if at least one attribute is set. + :return: + """ + if self.creators or self.created_date or self.modified_dates: return True + return False + + def __eq__(self, history): + """ Checking equality of history elements. - def equals(self, history): - # checking equality of creators + :param history: + :return: + """ + # check creators if len(self.creators) != len(history.creators): return False - creator_len = len(self.creators) - for index in range(creator_len): - if not self.creators[index].equals(history.creators[index]): + for k, creator in enumerate(self.creators): + if not creator == history.creators[k]: return False # checking equality of created date - if not self.created.equals(history.created): + if not self.created_date == history.created_date: return False # checking equality of modified if len(self.modified) != len(history.modified): return False - modified_len = len(self.modified) - for index in range(modified_len): - if not self.modified[index].equals(history.modified[index]): + for k, modified_date in enumerate(self.modified_dates): + if not modified_date == history.modified_date[k]: return False return True @@ -129,9 +195,9 @@ def equals(self, history): def __str__(self): return str({ "creators": self.creators, - "created": self.created.getDateString(), - "modified": [(modified_date.getDateString()) for modified_date - in self.modified]}) + "created_date": self.created_date.getDateString(), + "modified_dates": [(modified_date.getDateString()) for modified_date + in self.modified_dates]}) def __repr__(self): return self.__str__() @@ -169,7 +235,8 @@ def parse_creator(data) -> 'Creator': else: raise TypeError("Invalid format for Creator: {}".format(data)) - def equals(self, creator): + def __eq__(self, creator): + # FIXME: better test via negative or if self.first_name == creator.first_name and \ self.last_name == creator.last_name and \ self.email == creator.email and \ @@ -189,57 +256,3 @@ def __str__(self): def __repr__(self): return self.__str__() - -class DateTime(object): - """ - Class representation of dates allowed inside model history. - This class make sure that dates passed must be of the form : - %Y-%m-%dT%H:%M:%S%z - - Parameter - --------- - date_text : str - date in the form of a string - """ - - def __init__(self, date_text: 'str' = None): - if date_text is None: - date_text = "2000-01-01T00:00:00+00:00" - self.validateDate(date_text) - self._date = date_text - - def getDateString(self): - return getattr(self, "_date", None) - - def setDateFromString(self, value): - """ - Before setting the date, it first checks if date - is in valid format or not. - """ - self.validateDate(value) - self._date = value - - def equals(self, datetime): - if self.getDateString() == datetime.getDateString(): - return True - else: - return False - - @staticmethod - def validateDate(date_text): - """Validate if the date format is of type w3cdtf ISO 8601""" - if not isinstance(date_text, str): - raise TypeError("The date passed must be of " - "type string: {}".format(date_text)) - - try: - datetime.datetime.strptime(date_text, '%Y-%m-%dT%H:%M:%S%z') - except ValueError as e: - raise ValueError(str(e)) - return True - - def __str__(self): - return self._date - - def __repr__(self): - return self._date diff --git a/cobra/io/dict.py b/cobra/io/dict.py index 1ca5f647a..3917aad7a 100644 --- a/cobra/io/dict.py +++ b/cobra/io/dict.py @@ -83,7 +83,7 @@ def _annotation_to_dict(annotation): anno_dict = literal_eval(anno_str) final_dict = {"cvterms": anno_dict} - if annotation.history.isSetHistory(): + if annotation.history.is_set_history(): history_str = str(annotation.history) history_dict = literal_eval(history_str) final_dict["history"] = history_dict diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index add197a8c..ebc4394ff 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -45,7 +45,7 @@ from cobra.core import Gene, Group, Metabolite, Model, Reaction from cobra.core.gene import parse_gpr from cobra.core.metadata import ( - Creator, CVList, CVTerms, DateTime, MetaData, Qualifier, Notes) + Creator, CVList, CVTerms, HistoryDateTime, MetaData, Qualifier, Notes) from cobra.manipulation.validate import check_metabolite_compartment_formula from cobra.util.solver import linear_reaction_coefficients, set_objective @@ -1474,15 +1474,15 @@ def _parse_annotations(sbase): if model_history.isSetCreatedDate(): date = model_history.getCreatedDate() # type: libsbml.Date - cobra_date = DateTime(date.getDateAsString()) # type: DateTime - annotation.history.created = cobra_date + cobra_date = HistoryDateTime(date.getDateAsString()) # type: HistoryDateTime + annotation.history.created_date = cobra_date cobra_modified_dates = [] for index in range(model_history.getNumModifiedDates()): modified_date = model_history.getModifiedDate(index) - cobra_modified_date = DateTime(modified_date.getDateAsString()) + cobra_modified_date = HistoryDateTime(modified_date.getDateAsString()) cobra_modified_dates.append(cobra_modified_date) - annotation.history.modified = cobra_modified_dates + annotation.history.modified_dates = cobra_modified_dates return annotation @@ -1580,7 +1580,7 @@ def _sbase_annotations(sbase, annotation): _check(sbase.addCVTerm(cv), "Setting cvterm: {}".format(cv)) - if annotation.history.isSetHistory(): + if annotation.history.is_set_history(): # component history comp_history = libsbml.ModelHistory() diff --git a/cobra/test/test_core/test_new_annotation/__init__.py b/cobra/test/test_core/test_metadata/__init__.py similarity index 100% rename from cobra/test/test_core/test_new_annotation/__init__.py rename to cobra/test/test_core/test_metadata/__init__.py diff --git a/cobra/test/test_core/test_new_annotation/test_history.py b/cobra/test/test_core/test_metadata/test_history.py similarity index 68% rename from cobra/test/test_core/test_new_annotation/test_history.py rename to cobra/test/test_core/test_metadata/test_history.py index 33b93d9fc..1ac6cc62f 100644 --- a/cobra/test/test_core/test_new_annotation/test_history.py +++ b/cobra/test/test_core/test_metadata/test_history.py @@ -7,7 +7,7 @@ import pytest -from cobra.core.metadata.history import Creator, DateTime, History +from cobra.core.metadata.history import Creator, HistoryDateTime, History from cobra.io import read_sbml_model @@ -33,16 +33,16 @@ def test_create_history(): email="test2@test2.com" ) ], - created=DateTime("2020-06-26T02:34:30+05:30"), - modified=[ - DateTime("2020-06-26T12:34:11+00:00"), - DateTime("2020-06-26T00:34:11+05:30") + created_date=HistoryDateTime("2020-06-26T02:34:30+05:30"), + modified_dates=[ + HistoryDateTime("2020-06-26T12:34:11+00:00"), + HistoryDateTime("2020-06-26T00:34:11+05:30") ] ) assert len(history.creators) == 2 - assert type(history.created) == DateTime - assert history.created.getDateString() == "2020-06-26T02:34:30+05:30" - assert len(history.modified) == 2 + assert isinstance(history.created_date, HistoryDateTime) + assert history.created_date.getDateString() == "2020-06-26T02:34:30+05:30" + assert len(history.modified_dates) == 2 def test_history_from_ecoli_xml(data_directory): @@ -57,9 +57,9 @@ def test_history_from_ecoli_xml(data_directory): "Institute for Theoretical Biology" ) ], - created=DateTime("2019-03-06T14:40:55Z"), - modified=[ - DateTime("2019-03-06T14:40:55Z") + created_date=HistoryDateTime("2019-03-06T14:40:55Z"), + modified_dates=[ + HistoryDateTime("2019-03-06T14:40:55Z") ] ) assert model.annotation.history.equals(history) @@ -68,22 +68,23 @@ def test_history_from_ecoli_xml(data_directory): def test_create_creator(): creator = Creator( first_name="Matthias", - last_name="Koenig", + last_name="König", organization_name="HU", email="test@test.com" ) + assert creator is not None assert creator.first_name == "Matthias" - assert creator.last_name == "Koenig" - assert creator.email == "test@test.com" + assert creator.last_name == "König" assert creator.organization_name == "HU" + assert creator.email == "test@test.com" def test_DateTime(): # valid date - date = DateTime("2020-06-26T02:34:11+05:30") + date = HistoryDateTime("2020-06-26T02:34:11+05:30") assert date.getDateString() == "2020-06-26T02:34:11+05:30" # invalid date (seconds > 59) with pytest.raises(ValueError): - date.setDateFromString("2020-06-26T02:34:70+05:30") + date.datetime("2020-06-26T02:34:70+05:30") # valid date - assert date.setDateFromString("2020-06-26T12:34:11+00:00") is None + assert date.datetime("2020-06-26T12:34:11+00:00") is None diff --git a/cobra/test/test_core/test_new_annotation/test_keyvaluepair.py b/cobra/test/test_core/test_metadata/test_keyvaluepair.py similarity index 100% rename from cobra/test/test_core/test_new_annotation/test_keyvaluepair.py rename to cobra/test/test_core/test_metadata/test_keyvaluepair.py diff --git a/cobra/test/test_core/test_new_annotation/test_metadata.py b/cobra/test/test_core/test_metadata/test_metadata.py similarity index 100% rename from cobra/test/test_core/test_new_annotation/test_metadata.py rename to cobra/test/test_core/test_metadata/test_metadata.py diff --git a/cobra/test/test_core/test_new_annotation/test_notes.py b/cobra/test/test_core/test_metadata/test_notes.py similarity index 100% rename from cobra/test/test_core/test_new_annotation/test_notes.py rename to cobra/test/test_core/test_metadata/test_notes.py From e4ab40b9a60eb30cf735a6b4b39a5d46dbf0152a Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Sat, 4 Jul 2020 11:12:11 +0530 Subject: [PATCH 29/76] modified history, keyvaluepair and notes --- cobra/core/metadata/history.py | 149 ++-- cobra/core/metadata/keyvaluepair.py | 92 ++- cobra/core/metadata/metadata.py | 4 +- cobra/core/metadata/notes.py | 107 +-- cobra/core/object.py | 2 +- cobra/io/dict.py | 13 +- cobra/io/sbml.py | 15 +- cobra/test/data/e_coli_core_json_writing.json | 725 +++++++++++++----- .../test_core/test_metadata/test_history.py | 20 +- .../test_core/test_metadata/test_notes.py | 13 +- 10 files changed, 769 insertions(+), 371 deletions(-) diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index f56677b0a..00bed4e1a 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -2,7 +2,8 @@ from __future__ import absolute_import -import datetime +from datetime import datetime +import time from typing import List @@ -10,7 +11,6 @@ class HistoryDateTime(object): """ Class representation of DateTimes allowed inside model history. This class make sure that dates passed must be of the form: - %Y-%m-%dT%H:%M:%S%z Parameter @@ -19,13 +19,13 @@ class HistoryDateTime(object): date in the form of a string """ - def __init__(self, datetime=None): - # FIXME: accept python DateTimes & strings - self.datetime = datetime + def __init__(self, datetime_obj: [str, datetime] = None): + self._datetime = None + self.datetime = datetime_obj @property def datetime(self): - return getattr(self, "_date", None) + return self._datetime @datetime.setter def datetime(self, value): @@ -33,17 +33,52 @@ def datetime(self, value): Before setting the date, it first checks if date is in valid format or not. """ - # FIXME: add python Datetime support - if value is None: - # FIXME: is default a good idea? probably not (better None) - value = "2000-01-01T00:00:00+00:00" + self._datetime = None + elif isinstance(value, str): + self.validate_date(value) + self._datetime = value + elif isinstance(value, datetime): + self._datetime = value.strftime("%Y-%m-%dT%H:%M:%S%z") \ + + self.get_utc_offset_str() + else: + raise TypeError("Invalid type passed for datetime. " + "Accepted types are 'str' or " + "'datetime' objects: {}") - self.validate_date(value) - self._date = value + def set_current_datetime(self): + current_datetime = datetime.now() + self._datetime = current_datetime.strftime("%Y-%m-%dT%H:%M:%S%z") \ + + self.get_utc_offset_str() - def __eq__(self, value): - return self.datetime == value.datetime + def get_utc_offset_str(self): + """ + Returns a UTC offset string of the current time suitable + for use in the most widely used timestamps (i.e. ISO 8601, + RFC 3339). For example: 10 hours ahead, 5 hours behind, + and time is UTC: +10:00, -05:00, +00:00 + """ + # Calculate the UTC time difference in seconds. + timestamp = time.time() + time_now = datetime.fromtimestamp(timestamp) + time_utc = datetime.utcfromtimestamp(timestamp) + utc_offset_secs = (time_now - time_utc).total_seconds() + # Flag variable to hold if the current time is behind UTC. + is_behind_utc = False + # If the current time is behind UTC convert the offset + # seconds to a positive value and set the flag variable. + if utc_offset_secs < 0: + is_behind_utc = True + utc_offset_secs *= -1 + # Build a UTC offset string suitable for use in a timestamp. + if is_behind_utc: + pos_neg_prefix = "-" + else: + pos_neg_prefix = "+" + utc_offset = time.gmtime(utc_offset_secs) + utc_offset_fmt = time.strftime("%H:%M", utc_offset) + utc_offset_str = pos_neg_prefix + utc_offset_fmt + return utc_offset_str @staticmethod def validate_date(date_text): @@ -53,16 +88,19 @@ def validate_date(date_text): "type string: {}".format(date_text)) try: - datetime.datetime.strptime(date_text, '%Y-%m-%dT%H:%M:%S%z') + datetime.strptime(date_text, '%Y-%m-%dT%H:%M:%S%z') except ValueError as e: raise ValueError(str(e)) return True + def __eq__(self, historydatetime_obj): + return self.datetime == historydatetime_obj.datetime + def __str__(self): - return self._date + return str(self.datetime) def __repr__(self): - return self._date + return self.__str__() class History(object): @@ -75,14 +113,14 @@ class History(object): ---------- creators : list A list of cobra creators - created_date : string + created_date : HistoryDateTime The date when component is created in W3CDTF ISO 8601 format modified_dates : list A list of dates (of type DateTime) about the component modification Attributes ---------- - creator : list + creators : list A list containing details of creators of the component created_date : HistoryDateTime The date when component is created in W3CDTF ISO 8601 format @@ -108,7 +146,8 @@ def parse_history(data) -> 'History': elif isinstance(data, History): return data elif isinstance(data, dict): - for key in ["creators", "created", "modified"]: + for key in ["creators", "created_date", + "modified_dates"]: if key not in data: data[key] = None return History(**data) @@ -124,9 +163,8 @@ def creators(self): def creators(self, value): if value is None: value = [] - if not isinstance(value, list): - raise TypeError("Creators must be a list " + raise TypeError("'creators' must be a list " "{}".format(value)) else: self._creators = value @@ -137,7 +175,11 @@ def created_date(self): @created_date.setter def created_date(self, value): - if not isinstance(value, HistoryDateTime): + if value is None: + self._created_date = None + elif isinstance(value, str): + self._created_date = HistoryDateTime(value) + elif not isinstance(value, HistoryDateTime): raise TypeError("'created_date' must be of type" " DateTime: {}".format(value)) else: @@ -152,42 +194,46 @@ def modified_dates(self, value): if value is None: value = [] if not isinstance(value, list): - raise TypeError("'modified_dates' must be wrapped inside" + raise TypeError("'modified_dates' must be " " a list: {}".format(value)) else: - self._modified_dates = value + for date in value: + if isinstance(date, str): + self._modified_dates.append(HistoryDateTime(date)) + elif isinstance(date, HistoryDateTime): + self._modified_dates.append(date) + else: + raise TypeError("'modified_date' must be of type" + " DateTime: {}".format(date)) def is_set_history(self) -> bool: """Checks if history is set. Returns true if at least one attribute is set. - :return: """ - if self.creators or self.created_date or self.modified_dates: + if self.creators or self.created_date or \ + self.modified_dates: return True return False - def __eq__(self, history): - """ Checking equality of history elements. - - :param history: - :return: + def __eq__(self, history_obj): + """ Checking equality of two history objects. """ # check creators - if len(self.creators) != len(history.creators): + if len(self.creators) != len(history_obj.creators): return False for k, creator in enumerate(self.creators): - if not creator == history.creators[k]: + if not creator == history_obj.creators[k]: return False # checking equality of created date - if not self.created_date == history.created_date: + if not self.created_date == history_obj.created_date: return False # checking equality of modified - if len(self.modified) != len(history.modified): + if len(self.modified_dates) != len(history_obj.modified_dates): return False for k, modified_date in enumerate(self.modified_dates): - if not modified_date == history.modified_date[k]: + if not modified_date == history_obj.modified_dates[k]: return False return True @@ -195,9 +241,9 @@ def __eq__(self, history): def __str__(self): return str({ "creators": self.creators, - "created_date": self.created_date.getDateString(), - "modified_dates": [(modified_date.getDateString()) for modified_date - in self.modified_dates]}) + "created_date": self.created_date.datetime, + "modified_dates": [modified_date.datetime for modified_date + in self.modified_dates]}) def __repr__(self): return self.__str__() @@ -208,7 +254,10 @@ class Creator(object): Parameters ---------- - + first_name : str, + last_name : str, + email : str, + organization_name : str Attributes ---------- first_name : str, @@ -235,15 +284,17 @@ def parse_creator(data) -> 'Creator': else: raise TypeError("Invalid format for Creator: {}".format(data)) - def __eq__(self, creator): - # FIXME: better test via negative or - if self.first_name == creator.first_name and \ - self.last_name == creator.last_name and \ - self.email == creator.email and \ - self.organization_name == creator.organization_name: - return True - else: + def __eq__(self, creator_obj): + """ Compare data of two Creator object. If anything + if found unequal, return False, else return True. + """ + if not self.first_name == creator_obj.first_name or \ + not self.last_name == creator_obj.last_name or \ + not self.email == creator_obj.email or \ + not self.organization_name == creator_obj.organization_name: return False + else: + return True def __str__(self): return str({ diff --git a/cobra/core/metadata/keyvaluepair.py b/cobra/core/metadata/keyvaluepair.py index 948aaf047..f52839114 100644 --- a/cobra/core/metadata/keyvaluepair.py +++ b/cobra/core/metadata/keyvaluepair.py @@ -16,27 +16,20 @@ class ListOfKeyValue(collectionsAbc.MutableSequence): Parameters ---------- - creators : list key-value pair data + keyvaluelist : list + a list containing KeyValueDict objects. """ - def __init__(self, keyvaluelist=None): + def __init__(self, keyvaluelist: 'list' = None): if keyvaluelist is None: keyvaluelist = [] self._sequence = list() if not isinstance(keyvaluelist, list): - raise TypeError("The data passed for ListOfKeyValue " - "must be inside a list: {}".format(value)) + raise TypeError("The key-value data must be of" + " type list: {}".format(keyvaluelist)) else: for item in keyvaluelist: - if isinstance(item, KeyValueDict): - self._sequence.append(item) - elif isinstance(item, dict): - self._sequence.append(KeyValueDict(**item)) - else: - raise TypeError("The data passed for KeyValuepair " - "indexed %s has invalid format" - % keyvaluelist.index(item, 0, - len(keyvaluelist))) + self.append(item) def parse_listofKeyValue(data): if data is None or isinstance(data, list): @@ -45,30 +38,32 @@ def parse_listofKeyValue(data): raise TypeError("Invalid format passed " "for ListOfKeyValue: {}".format(data)) - def __len__(self): - return len(self._sequence) - - def __delitem__(self, index): - del self._sequence[index] - - def insert(self, index, value): + def append(self, value): + """ Append a KeyValueDict object in its list. + """ if isinstance(value, KeyValueDict): - self._sequence.insert(index, value) + self._sequence.append(value) elif isinstance(value, dict): - self._sequence.insert(index, KeyValueDict(**value)) + self._sequence.append(KeyValueDict(**value)) else: raise TypeError("The data passed for KeyValuePair " "has invalid format: {}".format(value)) - def append(self, value): + def insert(self, index, value): + """ Insert a KeyValueDict object at + the given index in its list. + """ if isinstance(value, KeyValueDict): - self._sequence.append(value) + self._sequence.insert(index, value) elif isinstance(value, dict): - self._sequence.append(KeyValueDict(**value)) + self._sequence.insert(index, KeyValueDict(**value)) else: raise TypeError("The data passed for KeyValuePair " "has invalid format: {}".format(value)) + def __getitem__(self, index): + return self._sequence[index] + def __setitem__(self, index, value): if isinstance(value, KeyValueDict): self._sequence[index] = value @@ -78,8 +73,11 @@ def __setitem__(self, index, value): raise TypeError("The data passed for KeyValuePair " "has invalid format: {}".format(value)) - def __getitem__(self, index): - return self._sequence[index] + def __len__(self): + return len(self._sequence) + + def __delitem__(self, index): + del self._sequence[index] def __str__(self): return str(self._sequence) @@ -89,14 +87,36 @@ def __repr__(self): class KeyValueDict(object): + """ Class representation of a single key-value data + for fbc-v3 key-value pair data. + Parameters + ---------- + id : str + name : str + key : str + value : str + uri : str + Attributes + ---------- + id : str + name : str + key : str + value : str + uri : str + """ def __init__(self, id: str = None, name: str = None, key: str = None, value: str = None, uri: str = None): - self._key = key - self._value = value - self._uri = uri - self._id = id - self._name = name + self._id = None + self._name = None + self._key = None + self._value = None + self._uri = None + self.id = id + self.name = name + self.key = key + self.value = value + self.uri = uri @staticmethod def parse_keyValueDict(data) -> 'KeyValueDict': @@ -172,8 +192,12 @@ def uri(self, data): self._uri = data def __str__(self): - return str({"id": self.id, "name": self.name, "key": self.key, - "value": self.value, "uri": self.uri}) + return str({ + "id": self.id, + "name": self.name, + "key": self.key, + "value": self.value, + "uri": self.uri}) def __repr__(self): return self.__str__() diff --git a/cobra/core/metadata/metadata.py b/cobra/core/metadata/metadata.py index ed1572798..139cb9e93 100644 --- a/cobra/core/metadata/metadata.py +++ b/cobra/core/metadata/metadata.py @@ -23,7 +23,7 @@ class MetaData(collectionsAbc.MutableMapping): - CVTerms, storing resource:identifier annotation information (this is exposed via the dict interface) - History, storing the object history - - KeyValuePairs, a dictionary of optional information + - KeyValuePairs, a list of key-value pairs Parameters ---------- @@ -32,7 +32,7 @@ class MetaData(collectionsAbc.MutableMapping): history : dict, History The history is holding the data about the creator, created and modified dates. - keyValueDict : dict or KeyValuePair + keyValueDict : list Some key-value pairs which are not suitable to be represented anywhere else in the model. """ diff --git a/cobra/core/metadata/notes.py b/cobra/core/metadata/notes.py index 3ebb2b330..67d052719 100644 --- a/cobra/core/metadata/notes.py +++ b/cobra/core/metadata/notes.py @@ -11,83 +11,96 @@ collectionsAbc = collections -pattern_notes = re.compile( - r"<(?P(\w+:)?)p[^>]*>(?P.*?)", - re.IGNORECASE | re.DOTALL -) - - class Notes(collectionsAbc.MutableMapping): - def __init__(self, notes_str=None): - self._notes_str = notes_str - self._data = {} - self.update_notes_dict() + def __init__(self, notes_text: 'str' = None): + self._notes_text = None + self.notes_text = notes_text + + pattern_notes = re.compile( + r"<(?P(\w+:)?)p[^>]*>(?P.*?)", + re.IGNORECASE | re.DOTALL + ) def update_notes_dict(self): - if self._notes_str and len(self._notes_str) > 0: - notes_store = dict() - for match in pattern_notes.finditer(self._notes_str): + """ + Updates notes dictionary according to key-value stored + in notes string. + """ + if self._notes_text and len(self._notes_text) > 0: + for match in self.pattern_notes.finditer(self._notes_text): try: # Python 2.7 does not allow keywords for split. # Python 3 can have (":", maxsplit=1) key, value = match.group("content").split(":", 1) except ValueError: - print("WARNING : Unexpected content format '{}'.", - match.group("content")) continue self._data[key.strip()] = value.strip() - return {k: v for k, v in notes_store.items() if len(v) > 0} - else: - return {} def update_notes_str(self, key, value): - if self._notes_str is None: + """ + Updates the notes string according to key-value pairs + passed. If any such 'key' is present inside notes string + having format '

key : oldvalue

', then it will be + updated to store the new value. + """ + # if notes string is empty + if self._notes_text is None: raise ValueError("Notes string is not a right place " "to store key value pairs. Store them " "at appropriate place in the document.") + + # if value passed is not of type 'str' if not isinstance(value, str): print("WARNING : The value must be of type string. \n" - "Converting value in string type and " - "then putting in notes string.") + "Converting value to 'string' type and " + "then putting in notes string....") value = str(value) + + # pattern to search for inside notes string. pattern = re.compile( r"<(?P(\w+:)?)p[^>]*>(\s*){}(\s*):(\s*)" r"(?P.*?)(\s*)".format(key), re.IGNORECASE | re.DOTALL ) - match = re.search(pattern, self._notes_str) + match = re.search(pattern, self._notes_text) + + # if no such key-value substring is + # already present inside notes string if match is None: del self._data[key] - raise ValueError("Notes string is not a right place to store " - "key value pairs. Store them at appropriate" - " place in the document.") + raise ValueError("Notes string is not a right place " + "to store key value pairs. Store them " + "at appropriate place in the document.") + # otherwise update the content else: start = match.start('content') end = match.end('content') - modified_str = self._notes_str[:start] + \ - value + self._notes_str[end:] - self._notes_str = modified_str - - def set_notes(self, notes_str): - self._notes_str = notes_str - self._data = {} - if notes_str is None: - return - elif not isinstance(notes_str, str): - raise TypeError("notes data must be of type " - "string: {}".format(notes_str)) - else: + modified_str = self._notes_text[:start] + \ + value + self._notes_text[end:] + self._notes_text = modified_str + + @property + def notes_text(self): + return self._notes_text + + @notes_text.setter + def notes_text(self, value): + if value is None: + self._notes_text = value + self._data = {} + elif isinstance(value, str): + self._notes_text = value + self._data = {} self.update_notes_dict() - - def get_notes_str(self): - return self._notes_str - - def equals(self, new_notes): - if self.get_notes_str() == new_notes.get_notes_str(): - return True else: + raise TypeError("notes data must be of type " + "string: {}".format(value)) + + def __eq__(self, other): + if not isinstance(other, Notes): return False + return self.notes_text == other.notes_text def __getitem__(self, key): return self._data[key] @@ -106,7 +119,7 @@ def __len__(self): return len(self._data) def __str__(self): - return self._notes_str + return self.notes_text def __repr__(self): - return self._notes_str + return self.notes_text diff --git a/cobra/core/object.py b/cobra/core/object.py index 38294ec53..8d2ca284a 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -50,7 +50,7 @@ def notes(self, data): if isinstance(data, Notes): self._notes = data return - self._notes.set_notes(data) + self._notes.notes_text = data @property def annotation(self): diff --git a/cobra/io/dict.py b/cobra/io/dict.py index 3917aad7a..f83e59136 100644 --- a/cobra/io/dict.py +++ b/cobra/io/dict.py @@ -99,13 +99,14 @@ def _extract_annotation(data): history = data["history"] if "history" in data else None keyValueDict = data["history"] if "keyValueDict" in data else None - if cvterms is None and history is None and keyValueDict is None: + if cvterms is not None or history is not None or \ + keyValueDict is not None: + annotation = MetaData(cvterms, history, keyValueDict) + else: annotation = MetaData() annotation.cvterms.add_simple_annotations(data) - else: - annotation = MetaData(cvterms, history, keyValueDict) - if "sbo" in data: - annotation["sbo"] = [data["sbo"]] + if "sbo" in data: + annotation["sbo"] = [data["sbo"]] return annotation @@ -115,7 +116,7 @@ def _update_optional(cobra_object, new_dict, optional_attribute_dict, for key in ordered_keys: default = optional_attribute_dict[key] value = getattr(cobra_object, key) - if key == 'notes' and value.get_notes_str() is None: + if key == 'notes' and value.notes_text is None: continue if value is None or value == default: continue diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index ebc4394ff..e0c2573d3 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -1323,10 +1323,10 @@ def _sbase_notes_dict(sbase, notes): notes : notes object notes information from cobra object """ - if notes.get_notes_str() is None: + if notes.notes_text is None: return _check( - sbase.setNotes(notes.get_notes_str()), + sbase.setNotes(notes.notes_text), "Setting notes on sbase: {}".format(sbase) ) @@ -1549,6 +1549,7 @@ def _sbase_annotations(sbase, annotation): meta_id = "meta_{}".format(sbase.getId()) sbase.setMetaId(meta_id) + # set cvterms for key, value in annotation.cvterms.items(): qualifier = key if qualifier.startswith("bqb"): @@ -1580,8 +1581,8 @@ def _sbase_annotations(sbase, annotation): _check(sbase.addCVTerm(cv), "Setting cvterm: {}".format(cv)) + # set history if annotation.history.is_set_history(): - # component history comp_history = libsbml.ModelHistory() for creator in annotation.history.creators: @@ -1592,12 +1593,12 @@ def _sbase_annotations(sbase, annotation): comp_creator.setOrganisation(creator.organization_name) comp_history.addCreator(comp_creator) - if annotation.history.created is not None: - date = libsbml.Date(annotation.history.created.getDateString()) + if annotation.history.created_date is not None: + date = libsbml.Date(annotation.history.created_date.datetime) comp_history.setCreatedDate(date) - for modified_date in annotation.history.modified: - date = libsbml.Date(modified_date.getDateString()) + for modified_date in annotation.history.modified_dates: + date = libsbml.Date(modified_date.datetime) comp_history.addModifiedDate(date) # finally add the compo_history diff --git a/cobra/test/data/e_coli_core_json_writing.json b/cobra/test/data/e_coli_core_json_writing.json index 55ea9f6fd..e97806886 100644 --- a/cobra/test/data/e_coli_core_json_writing.json +++ b/cobra/test/data/e_coli_core_json_writing.json @@ -43,7 +43,7 @@ ] }, "history": { - "created": "2019-03-06T14:40:55Z", + "created_date": "2019-03-06T14:40:55Z", "creators": [ { "email": "koenigmx@hu-berlin.de", @@ -52,7 +52,7 @@ "organization_name": "Humboldt-University Berlin, Institute for Theoretical Biology" } ], - "modified": [ + "modified_dates": [ "2019-03-06T14:40:55Z" ] } @@ -85,7 +85,8 @@ } }, "id": "b0351", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -110,11 +111,13 @@ } }, "id": "b1241", - "name": "" + "name": "", + "notes": "" }, { "id": "s0001", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -139,7 +142,8 @@ } }, "id": "b2296", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -164,7 +168,8 @@ } }, "id": "b3115", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -189,7 +194,8 @@ } }, "id": "b1849", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -214,7 +220,8 @@ } }, "id": "b1276", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -239,7 +246,8 @@ } }, "id": "b0118", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -264,7 +272,8 @@ } }, "id": "b0474", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -289,7 +298,8 @@ } }, "id": "b0726", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -314,7 +324,8 @@ } }, "id": "b0116", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -339,7 +350,8 @@ } }, "id": "b0727", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -364,7 +376,8 @@ } }, "id": "b2587", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -389,7 +402,8 @@ } }, "id": "b0356", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -414,7 +428,8 @@ } }, "id": "b1478", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -439,7 +454,8 @@ } }, "id": "b3736", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -464,7 +480,8 @@ } }, "id": "b3731", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -489,7 +506,8 @@ } }, "id": "b3732", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -514,7 +532,8 @@ } }, "id": "b3737", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -539,7 +558,8 @@ } }, "id": "b3734", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -564,7 +584,8 @@ } }, "id": "b3735", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -589,7 +610,8 @@ } }, "id": "b3738", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -614,7 +636,8 @@ } }, "id": "b3739", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -639,7 +662,8 @@ } }, "id": "b3733", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -664,7 +688,8 @@ } }, "id": "b0720", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -689,7 +714,8 @@ } }, "id": "b0979", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -714,7 +740,8 @@ } }, "id": "b0978", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -739,7 +766,8 @@ } }, "id": "b0733", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -764,7 +792,8 @@ } }, "id": "b0734", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -789,7 +818,8 @@ } }, "id": "b2975", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -814,7 +844,8 @@ } }, "id": "b3603", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -839,7 +870,8 @@ } }, "id": "b2779", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -864,7 +896,8 @@ } }, "id": "b2097", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -889,7 +922,8 @@ } }, "id": "b1773", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -914,7 +948,8 @@ } }, "id": "b2925", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -939,7 +974,8 @@ } }, "id": "b4232", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -964,7 +1000,8 @@ } }, "id": "b3925", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -989,7 +1026,8 @@ } }, "id": "b2492", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1014,7 +1052,8 @@ } }, "id": "b0904", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1039,7 +1078,8 @@ } }, "id": "b4151", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1064,7 +1104,8 @@ } }, "id": "b4152", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1089,7 +1130,8 @@ } }, "id": "b4154", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1114,7 +1156,8 @@ } }, "id": "b4153", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1139,7 +1182,8 @@ } }, "id": "b2416", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1164,7 +1208,8 @@ } }, "id": "b2415", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1189,7 +1234,8 @@ } }, "id": "b1817", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1214,7 +1260,8 @@ } }, "id": "b1818", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1239,7 +1286,8 @@ } }, "id": "b1819", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1264,7 +1312,8 @@ } }, "id": "b1611", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1289,7 +1338,8 @@ } }, "id": "b4122", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1314,7 +1364,8 @@ } }, "id": "b1612", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1339,7 +1390,8 @@ } }, "id": "b3528", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1364,7 +1416,8 @@ } }, "id": "b1852", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1389,7 +1442,8 @@ } }, "id": "b1779", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1414,7 +1468,8 @@ } }, "id": "b1101", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1439,7 +1494,8 @@ } }, "id": "b2417", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1464,7 +1520,8 @@ } }, "id": "b1621", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1489,7 +1546,8 @@ } }, "id": "b1297", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1514,7 +1572,8 @@ } }, "id": "b3870", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1539,7 +1598,8 @@ } }, "id": "b0811", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1564,7 +1624,8 @@ } }, "id": "b0810", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1589,7 +1650,8 @@ } }, "id": "b0809", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1614,7 +1676,8 @@ } }, "id": "b1761", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1639,7 +1702,8 @@ } }, "id": "b0485", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1664,7 +1728,8 @@ } }, "id": "b1524", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1689,7 +1754,8 @@ } }, "id": "b1812", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1714,7 +1780,8 @@ } }, "id": "b3212", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1739,7 +1806,8 @@ } }, "id": "b3213", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1764,7 +1832,8 @@ } }, "id": "b4077", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1789,7 +1858,8 @@ } }, "id": "b2029", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1814,7 +1884,8 @@ } }, "id": "b0875", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1839,7 +1910,8 @@ } }, "id": "b1136", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1864,7 +1936,8 @@ } }, "id": "b4015", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1889,7 +1962,8 @@ } }, "id": "b2133", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1914,7 +1988,8 @@ } }, "id": "b1380", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1939,7 +2014,8 @@ } }, "id": "b2976", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1964,7 +2040,8 @@ } }, "id": "b4014", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -1989,7 +2066,8 @@ } }, "id": "b3236", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2014,7 +2092,8 @@ } }, "id": "b1479", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2039,7 +2118,8 @@ } }, "id": "b2463", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2064,7 +2144,8 @@ } }, "id": "b2276", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2089,7 +2170,8 @@ } }, "id": "b2279", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2114,7 +2196,8 @@ } }, "id": "b2288", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2139,7 +2222,8 @@ } }, "id": "b2278", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2164,7 +2248,8 @@ } }, "id": "b2286", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2189,7 +2274,8 @@ } }, "id": "b2285", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2214,7 +2300,8 @@ } }, "id": "b2283", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2239,7 +2326,8 @@ } }, "id": "b2287", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2264,7 +2352,8 @@ } }, "id": "b2284", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2289,7 +2378,8 @@ } }, "id": "b2281", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2314,7 +2404,8 @@ } }, "id": "b2277", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2339,7 +2430,8 @@ } }, "id": "b2282", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2364,7 +2456,8 @@ } }, "id": "b2280", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2389,7 +2482,8 @@ } }, "id": "b1603", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2414,7 +2508,8 @@ } }, "id": "b1602", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2439,7 +2534,8 @@ } }, "id": "b3962", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2464,7 +2560,8 @@ } }, "id": "b0451", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2489,7 +2586,8 @@ } }, "id": "b0114", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2514,7 +2612,8 @@ } }, "id": "b0115", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2539,7 +2638,8 @@ } }, "id": "b1723", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2564,7 +2664,8 @@ } }, "id": "b3916", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2589,7 +2690,8 @@ } }, "id": "b3114", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2614,7 +2716,8 @@ } }, "id": "b3952", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2639,7 +2742,8 @@ } }, "id": "b3951", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2664,7 +2768,8 @@ } }, "id": "b0902", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2689,7 +2794,8 @@ } }, "id": "b0903", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2714,7 +2820,8 @@ } }, "id": "b2579", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2739,7 +2846,8 @@ } }, "id": "b4025", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2764,7 +2872,8 @@ } }, "id": "b2926", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2789,7 +2898,8 @@ } }, "id": "b0767", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2814,7 +2924,8 @@ } }, "id": "b0755", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2839,7 +2950,8 @@ } }, "id": "b4395", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2864,7 +2976,8 @@ } }, "id": "b3612", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2889,7 +3002,8 @@ } }, "id": "b2987", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2914,7 +3028,8 @@ } }, "id": "b3493", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2939,7 +3054,8 @@ } }, "id": "b3956", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2964,7 +3080,8 @@ } }, "id": "b3403", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -2989,7 +3106,8 @@ } }, "id": "b1702", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3014,7 +3132,8 @@ } }, "id": "b2297", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3039,7 +3158,8 @@ } }, "id": "b2458", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3064,7 +3184,8 @@ } }, "id": "b1676", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3089,7 +3210,8 @@ } }, "id": "b1854", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3114,7 +3236,8 @@ } }, "id": "b4301", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3139,7 +3262,8 @@ } }, "id": "b3386", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3164,7 +3288,8 @@ } }, "id": "b2914", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3189,7 +3314,8 @@ } }, "id": "b4090", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3214,7 +3340,8 @@ } }, "id": "b0723", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3239,7 +3366,8 @@ } }, "id": "b0724", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3264,7 +3392,8 @@ } }, "id": "b0722", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3289,7 +3418,8 @@ } }, "id": "b0721", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3314,7 +3444,8 @@ } }, "id": "b0729", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3339,7 +3470,8 @@ } }, "id": "b0728", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3364,7 +3496,8 @@ } }, "id": "b0008", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3389,7 +3522,8 @@ } }, "id": "b2464", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3414,7 +3548,8 @@ } }, "id": "b2935", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3439,7 +3574,8 @@ } }, "id": "b2465", - "name": "" + "name": "", + "notes": "" }, { "annotation": { @@ -3464,7 +3600,8 @@ } }, "id": "b3919", - "name": "" + "name": "", + "notes": "" } ], "id": "e_coli_core", @@ -3495,7 +3632,8 @@ "compartment": "c", "formula": "C3H4O10P2", "id": "13dpg_c", - "name": "3-Phospho-D-glyceroyl phosphate" + "name": "3-Phospho-D-glyceroyl phosphate", + "notes": "" }, { "annotation": { @@ -3528,7 +3666,8 @@ "compartment": "c", "formula": "C3H4O7P", "id": "2pg_c", - "name": "D-Glycerate 2-phosphate" + "name": "D-Glycerate 2-phosphate", + "notes": "" }, { "annotation": { @@ -3557,7 +3696,8 @@ "compartment": "c", "formula": "C3H4O7P", "id": "3pg_c", - "name": "3-Phospho-D-glycerate" + "name": "3-Phospho-D-glycerate", + "notes": "" }, { "annotation": { @@ -3588,7 +3728,8 @@ "compartment": "c", "formula": "C6H10O10P", "id": "6pgc_c", - "name": "6-Phospho-D-gluconate" + "name": "6-Phospho-D-gluconate", + "notes": "" }, { "annotation": { @@ -3617,7 +3758,8 @@ "compartment": "c", "formula": "C6H9O9P", "id": "6pgl_c", - "name": "6-phospho-D-glucono-1,5-lactone" + "name": "6-phospho-D-glucono-1,5-lactone", + "notes": "" }, { "annotation": { @@ -3650,7 +3792,8 @@ "compartment": "c", "formula": "C2H3O2", "id": "ac_c", - "name": "Acetate" + "name": "Acetate", + "notes": "" }, { "annotation": { @@ -3683,7 +3826,8 @@ "compartment": "e", "formula": "C2H3O2", "id": "ac_e", - "name": "Acetate" + "name": "Acetate", + "notes": "" }, { "annotation": { @@ -3711,7 +3855,8 @@ "compartment": "c", "formula": "C2H4O", "id": "acald_c", - "name": "Acetaldehyde" + "name": "Acetaldehyde", + "notes": "" }, { "annotation": { @@ -3739,7 +3884,8 @@ "compartment": "e", "formula": "C2H4O", "id": "acald_e", - "name": "Acetaldehyde" + "name": "Acetaldehyde", + "notes": "" }, { "annotation": { @@ -3770,7 +3916,8 @@ "compartment": "c", "formula": "C23H34N7O17P3S", "id": "accoa_c", - "name": "Acetyl-CoA" + "name": "Acetyl-CoA", + "notes": "" }, { "annotation": { @@ -3800,7 +3947,8 @@ "compartment": "c", "formula": "C6H3O6", "id": "acon_C_c", - "name": "Cis-Aconitate" + "name": "Cis-Aconitate", + "notes": "" }, { "annotation": { @@ -3828,7 +3976,8 @@ "compartment": "c", "formula": "C2H3O5P", "id": "actp_c", - "name": "Acetyl phosphate" + "name": "Acetyl phosphate", + "notes": "" }, { "annotation": { @@ -3860,7 +4009,8 @@ "compartment": "c", "formula": "C10H12N5O10P2", "id": "adp_c", - "name": "ADP C10H12N5O10P2" + "name": "ADP C10H12N5O10P2", + "notes": "" }, { "annotation": { @@ -3892,7 +4042,8 @@ "compartment": "c", "formula": "C5H4O5", "id": "akg_c", - "name": "2-Oxoglutarate" + "name": "2-Oxoglutarate", + "notes": "" }, { "annotation": { @@ -3924,7 +4075,8 @@ "compartment": "e", "formula": "C5H4O5", "id": "akg_e", - "name": "2-Oxoglutarate" + "name": "2-Oxoglutarate", + "notes": "" }, { "annotation": { @@ -3965,7 +4117,8 @@ "compartment": "c", "formula": "C10H12N5O7P", "id": "amp_c", - "name": "AMP C10H12N5O7P" + "name": "AMP C10H12N5O7P", + "notes": "" }, { "annotation": { @@ -3999,7 +4152,8 @@ "compartment": "c", "formula": "C10H12N5O13P3", "id": "atp_c", - "name": "ATP C10H12N5O13P3" + "name": "ATP C10H12N5O13P3", + "notes": "" }, { "annotation": { @@ -4042,7 +4196,8 @@ "compartment": "c", "formula": "C6H5O7", "id": "cit_c", - "name": "Citrate" + "name": "Citrate", + "notes": "" }, { "annotation": { @@ -4074,7 +4229,8 @@ "compartment": "c", "formula": "CO2", "id": "co2_c", - "name": "CO2 CO2" + "name": "CO2 CO2", + "notes": "" }, { "annotation": { @@ -4106,7 +4262,8 @@ "compartment": "e", "formula": "CO2", "id": "co2_e", - "name": "CO2 CO2" + "name": "CO2 CO2", + "notes": "" }, { "annotation": { @@ -4141,7 +4298,8 @@ "compartment": "c", "formula": "C21H32N7O16P3S", "id": "coa_c", - "name": "Coenzyme A" + "name": "Coenzyme A", + "notes": "" }, { "annotation": { @@ -4172,7 +4330,8 @@ "compartment": "c", "formula": "C3H5O6P", "id": "dhap_c", - "name": "Dihydroxyacetone phosphate" + "name": "Dihydroxyacetone phosphate", + "notes": "" }, { "annotation": { @@ -4201,7 +4360,8 @@ "compartment": "c", "formula": "C4H7O7P", "id": "e4p_c", - "name": "D-Erythrose 4-phosphate" + "name": "D-Erythrose 4-phosphate", + "notes": "" }, { "annotation": { @@ -4237,7 +4397,8 @@ "compartment": "c", "formula": "C2H6O", "id": "etoh_c", - "name": "Ethanol" + "name": "Ethanol", + "notes": "" }, { "annotation": { @@ -4273,7 +4434,8 @@ "compartment": "e", "formula": "C2H6O", "id": "etoh_e", - "name": "Ethanol" + "name": "Ethanol", + "notes": "" }, { "annotation": { @@ -4302,7 +4464,8 @@ "compartment": "c", "formula": "C6H11O9P", "id": "f6p_c", - "name": "D-Fructose 6-phosphate" + "name": "D-Fructose 6-phosphate", + "notes": "" }, { "annotation": { @@ -4325,7 +4488,8 @@ "compartment": "c", "formula": "C6H10O12P2", "id": "fdp_c", - "name": "D-Fructose 1,6-bisphosphate" + "name": "D-Fructose 1,6-bisphosphate", + "notes": "" }, { "annotation": { @@ -4362,7 +4526,8 @@ "compartment": "c", "formula": "CH1O2", "id": "for_c", - "name": "Formate" + "name": "Formate", + "notes": "" }, { "annotation": { @@ -4399,7 +4564,8 @@ "compartment": "e", "formula": "CH1O2", "id": "for_e", - "name": "Formate" + "name": "Formate", + "notes": "" }, { "annotation": { @@ -4444,7 +4610,8 @@ "compartment": "e", "formula": "C6H12O6", "id": "fru_e", - "name": "D-Fructose" + "name": "D-Fructose", + "notes": "" }, { "annotation": { @@ -4482,7 +4649,8 @@ "compartment": "c", "formula": "C4H2O4", "id": "fum_c", - "name": "Fumarate" + "name": "Fumarate", + "notes": "" }, { "annotation": { @@ -4520,7 +4688,8 @@ "compartment": "e", "formula": "C4H2O4", "id": "fum_e", - "name": "Fumarate" + "name": "Fumarate", + "notes": "" }, { "annotation": { @@ -4556,7 +4725,8 @@ "compartment": "c", "formula": "C3H5O6P", "id": "g3p_c", - "name": "Glyceraldehyde 3-phosphate" + "name": "Glyceraldehyde 3-phosphate", + "notes": "" }, { "annotation": { @@ -4585,7 +4755,8 @@ "compartment": "c", "formula": "C6H11O9P", "id": "g6p_c", - "name": "D-Glucose 6-phosphate" + "name": "D-Glucose 6-phosphate", + "notes": "" }, { "annotation": { @@ -4615,7 +4786,8 @@ "compartment": "e", "formula": "C6H12O6", "id": "glc__D_e", - "name": "D-Glucose" + "name": "D-Glucose", + "notes": "" }, { "annotation": { @@ -4657,7 +4829,8 @@ "compartment": "c", "formula": "C5H10N2O3", "id": "gln__L_c", - "name": "L-Glutamine" + "name": "L-Glutamine", + "notes": "" }, { "annotation": { @@ -4699,7 +4872,8 @@ "compartment": "e", "formula": "C5H10N2O3", "id": "gln__L_e", - "name": "L-Glutamine" + "name": "L-Glutamine", + "notes": "" }, { "annotation": { @@ -4743,7 +4917,8 @@ "compartment": "c", "formula": "C5H8NO4", "id": "glu__L_c", - "name": "L-Glutamate" + "name": "L-Glutamate", + "notes": "" }, { "annotation": { @@ -4787,7 +4962,8 @@ "compartment": "e", "formula": "C5H8NO4", "id": "glu__L_e", - "name": "L-Glutamate" + "name": "L-Glutamate", + "notes": "" }, { "annotation": { @@ -4818,7 +4994,8 @@ "compartment": "c", "formula": "C2H1O3", "id": "glx_c", - "name": "Glyoxylate" + "name": "Glyoxylate", + "notes": "" }, { "annotation": { @@ -4879,7 +5056,8 @@ "compartment": "c", "formula": "H2O", "id": "h2o_c", - "name": "H2O H2O" + "name": "H2O H2O", + "notes": "" }, { "annotation": { @@ -4940,7 +5118,8 @@ "compartment": "e", "formula": "H2O", "id": "h2o_e", - "name": "H2O H2O" + "name": "H2O H2O", + "notes": "" }, { "annotation": { @@ -4970,7 +5149,8 @@ "compartment": "c", "formula": "H", "id": "h_c", - "name": "H+" + "name": "H+", + "notes": "" }, { "annotation": { @@ -5000,7 +5180,8 @@ "compartment": "e", "formula": "H", "id": "h_e", - "name": "H+" + "name": "H+", + "notes": "" }, { "annotation": { @@ -5030,7 +5211,8 @@ "compartment": "c", "formula": "C6H5O7", "id": "icit_c", - "name": "Isocitrate" + "name": "Isocitrate", + "notes": "" }, { "annotation": { @@ -5061,7 +5243,8 @@ "compartment": "c", "formula": "C3H5O3", "id": "lac__D_c", - "name": "D-Lactate" + "name": "D-Lactate", + "notes": "" }, { "annotation": { @@ -5092,7 +5275,8 @@ "compartment": "e", "formula": "C3H5O3", "id": "lac__D_e", - "name": "D-Lactate" + "name": "D-Lactate", + "notes": "" }, { "annotation": { @@ -5122,7 +5306,8 @@ "compartment": "c", "formula": "C4H4O5", "id": "mal__L_c", - "name": "L-Malate" + "name": "L-Malate", + "notes": "" }, { "annotation": { @@ -5152,7 +5337,8 @@ "compartment": "e", "formula": "C4H4O5", "id": "mal__L_e", - "name": "L-Malate" + "name": "L-Malate", + "notes": "" }, { "annotation": { @@ -5185,7 +5371,8 @@ "compartment": "c", "formula": "C21H26N7O14P2", "id": "nad_c", - "name": "Nicotinamide adenine dinucleotide" + "name": "Nicotinamide adenine dinucleotide", + "notes": "" }, { "annotation": { @@ -5215,7 +5402,8 @@ "compartment": "c", "formula": "C21H27N7O14P2", "id": "nadh_c", - "name": "Nicotinamide adenine dinucleotide - reduced" + "name": "Nicotinamide adenine dinucleotide - reduced", + "notes": "" }, { "annotation": { @@ -5247,7 +5435,8 @@ "compartment": "c", "formula": "C21H25N7O17P3", "id": "nadp_c", - "name": "Nicotinamide adenine dinucleotide phosphate" + "name": "Nicotinamide adenine dinucleotide phosphate", + "notes": "" }, { "annotation": { @@ -5279,7 +5468,8 @@ "compartment": "c", "formula": "C21H26N7O17P3", "id": "nadph_c", - "name": "Nicotinamide adenine dinucleotide phosphate - reduced" + "name": "Nicotinamide adenine dinucleotide phosphate - reduced", + "notes": "" }, { "annotation": { @@ -5325,7 +5515,8 @@ "compartment": "c", "formula": "H4N", "id": "nh4_c", - "name": "Ammonium" + "name": "Ammonium", + "notes": "" }, { "annotation": { @@ -5371,7 +5562,8 @@ "compartment": "e", "formula": "H4N", "id": "nh4_e", - "name": "Ammonium" + "name": "Ammonium", + "notes": "" }, { "annotation": { @@ -5407,7 +5599,8 @@ "compartment": "c", "formula": "O2", "id": "o2_c", - "name": "O2 O2" + "name": "O2 O2", + "notes": "" }, { "annotation": { @@ -5443,7 +5636,8 @@ "compartment": "e", "formula": "O2", "id": "o2_e", - "name": "O2 O2" + "name": "O2 O2", + "notes": "" }, { "annotation": { @@ -5481,7 +5675,8 @@ "compartment": "c", "formula": "C4H2O5", "id": "oaa_c", - "name": "Oxaloacetate" + "name": "Oxaloacetate", + "notes": "" }, { "annotation": { @@ -5512,7 +5707,8 @@ "compartment": "c", "formula": "C3H2O6P", "id": "pep_c", - "name": "Phosphoenolpyruvate" + "name": "Phosphoenolpyruvate", + "notes": "" }, { "annotation": { @@ -5557,7 +5753,8 @@ "compartment": "c", "formula": "HO4P", "id": "pi_c", - "name": "Phosphate" + "name": "Phosphate", + "notes": "" }, { "annotation": { @@ -5602,7 +5799,8 @@ "compartment": "e", "formula": "HO4P", "id": "pi_e", - "name": "Phosphate" + "name": "Phosphate", + "notes": "" }, { "annotation": { @@ -5635,7 +5833,8 @@ "compartment": "c", "formula": "C3H3O3", "id": "pyr_c", - "name": "Pyruvate" + "name": "Pyruvate", + "notes": "" }, { "annotation": { @@ -5668,7 +5867,8 @@ "compartment": "e", "formula": "C3H3O3", "id": "pyr_e", - "name": "Pyruvate" + "name": "Pyruvate", + "notes": "" }, { "annotation": { @@ -5692,7 +5892,8 @@ "compartment": "c", "formula": "C49H74O4", "id": "q8_c", - "name": "Ubiquinone-8" + "name": "Ubiquinone-8", + "notes": "" }, { "annotation": { @@ -5716,7 +5917,8 @@ "compartment": "c", "formula": "C49H76O4", "id": "q8h2_c", - "name": "Ubiquinol-8" + "name": "Ubiquinol-8", + "notes": "" }, { "annotation": { @@ -5742,7 +5944,8 @@ "compartment": "c", "formula": "C5H9O8P", "id": "r5p_c", - "name": "Alpha-D-Ribose 5-phosphate" + "name": "Alpha-D-Ribose 5-phosphate", + "notes": "" }, { "annotation": { @@ -5776,7 +5979,8 @@ "compartment": "c", "formula": "C5H9O8P", "id": "ru5p__D_c", - "name": "D-Ribulose 5-phosphate" + "name": "D-Ribulose 5-phosphate", + "notes": "" }, { "annotation": { @@ -5807,7 +6011,8 @@ "compartment": "c", "formula": "C7H13O10P", "id": "s7p_c", - "name": "Sedoheptulose 7-phosphate" + "name": "Sedoheptulose 7-phosphate", + "notes": "" }, { "annotation": { @@ -5843,7 +6048,8 @@ "compartment": "c", "formula": "C4H4O4", "id": "succ_c", - "name": "Succinate" + "name": "Succinate", + "notes": "" }, { "annotation": { @@ -5879,7 +6085,8 @@ "compartment": "e", "formula": "C4H4O4", "id": "succ_e", - "name": "Succinate" + "name": "Succinate", + "notes": "" }, { "annotation": { @@ -5910,7 +6117,8 @@ "compartment": "c", "formula": "C25H35N7O19P3S", "id": "succoa_c", - "name": "Succinyl-CoA" + "name": "Succinyl-CoA", + "notes": "" }, { "annotation": { @@ -5940,7 +6148,8 @@ "compartment": "c", "formula": "C5H9O8P", "id": "xu5p__D_c", - "name": "D-Xylulose 5-phosphate" + "name": "D-Xylulose 5-phosphate", + "notes": "" } ], "name": "Escherichia coli str. K-12 substr. MG1655", @@ -6004,6 +6213,7 @@ "acald_e": -1.0 }, "name": "Acetaldehyde reversible transport", + "notes": "", "upper_bound": 1000.0 }, { @@ -6038,6 +6248,7 @@ "atp_c": -1.0 }, "name": "Acetate kinase", + "notes": "", "upper_bound": 1000.0 }, { @@ -6070,6 +6281,7 @@ "h2o_c": 1.0 }, "name": "Aconitase (half-reaction A, Citrate hydro-lyase)", + "notes": "", "upper_bound": 1000.0 }, { @@ -6101,6 +6313,7 @@ "icit_c": 1.0 }, "name": "Aconitase (half-reaction B, Isocitrate hydro-lyase)", + "notes": "", "upper_bound": 1000.0 }, { @@ -6128,6 +6341,7 @@ "h_e": -1.0 }, "name": "Acetate reversible transport via proton symport", + "notes": "", "upper_bound": 1000.0 }, { @@ -6160,6 +6374,7 @@ "atp_c": -1.0 }, "name": "Adenylate kinase", + "notes": "", "upper_bound": 1000.0 }, { @@ -6198,6 +6413,7 @@ "succoa_c": 1.0 }, "name": "2-Oxogluterate dehydrogenase", + "notes": "", "upper_bound": 1000.0 }, { @@ -6229,6 +6445,7 @@ "h_e": -1.0 }, "name": "2 oxoglutarate reversible transport via symport", + "notes": "", "upper_bound": 1000.0 }, { @@ -6264,6 +6481,7 @@ "nadh_c": 1.0 }, "name": "Alcohol dehydrogenase (ethanol)", + "notes": "", "upper_bound": 1000.0 }, { @@ -6366,6 +6584,7 @@ "pi_c": 1.0 }, "name": "ATP maintenance requirement", + "notes": "", "upper_bound": 1000.0 }, { @@ -6396,6 +6615,7 @@ "pi_c": -1.0 }, "name": "ATP synthase (four protons for one ATP)", + "notes": "", "upper_bound": 1000.0 }, { @@ -6440,6 +6660,7 @@ "r5p_c": -0.8977 }, "name": "Biomass Objective Function with GAM", + "notes": "", "objective_coefficient": 1.0, "upper_bound": 1000.0 }, @@ -6466,6 +6687,7 @@ "co2_e": -1.0 }, "name": "CO2 transporter via diffusion", + "notes": "", "upper_bound": 1000.0 }, { @@ -6504,6 +6726,7 @@ "oaa_c": -1.0 }, "name": "Citrate synthase", + "notes": "", "upper_bound": 1000.0 }, { @@ -6532,6 +6755,7 @@ "q8h2_c": -1.0 }, "name": "Cytochrome oxidase bd (ubiquinol-8: 2 protons)", + "notes": "", "upper_bound": 1000.0 }, { @@ -6559,6 +6783,7 @@ "lac__D_e": -1.0 }, "name": "D lactate transport via proton symport", + "notes": "", "upper_bound": 1000.0 }, { @@ -6591,6 +6816,7 @@ "pep_c": 1.0 }, "name": "Enolase", + "notes": "", "upper_bound": 1000.0 }, { @@ -6617,6 +6843,7 @@ "h_e": -1.0 }, "name": "Ethanol reversible transport via proton symport", + "notes": "", "upper_bound": 1000.0 }, { @@ -6639,6 +6866,7 @@ "ac_e": -1.0 }, "name": "Acetate exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6661,6 +6889,7 @@ "acald_e": -1.0 }, "name": "Acetaldehyde exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6683,6 +6912,7 @@ "akg_e": -1.0 }, "name": "2-Oxoglutarate exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6705,6 +6935,7 @@ "co2_e": -1.0 }, "name": "CO2 exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6727,6 +6958,7 @@ "etoh_e": -1.0 }, "name": "Ethanol exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6749,6 +6981,7 @@ "for_e": -1.0 }, "name": "Formate exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6771,6 +7004,7 @@ "fru_e": -1.0 }, "name": "D-Fructose exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6793,6 +7027,7 @@ "fum_e": -1.0 }, "name": "Fumarate exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6815,6 +7050,7 @@ "glc__D_e": -1.0 }, "name": "D-Glucose exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6837,6 +7073,7 @@ "gln__L_e": -1.0 }, "name": "L-Glutamine exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6859,6 +7096,7 @@ "glu__L_e": -1.0 }, "name": "L-Glutamate exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6881,6 +7119,7 @@ "h_e": -1.0 }, "name": "H+ exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6903,6 +7142,7 @@ "h2o_e": -1.0 }, "name": "H2O exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6925,6 +7165,7 @@ "lac__D_e": -1.0 }, "name": "D-lactate exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6947,6 +7188,7 @@ "mal__L_e": -1.0 }, "name": "L-Malate exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6969,6 +7211,7 @@ "nh4_e": -1.0 }, "name": "Ammonia exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -6991,6 +7234,7 @@ "o2_e": -1.0 }, "name": "O2 exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -7013,6 +7257,7 @@ "pi_e": -1.0 }, "name": "Phosphate exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -7035,6 +7280,7 @@ "pyr_e": -1.0 }, "name": "Pyruvate exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -7057,6 +7303,7 @@ "succ_e": -1.0 }, "name": "Succinate exchange", + "notes": "", "upper_bound": 1000.0 }, { @@ -7088,6 +7335,7 @@ "g3p_c": 1.0 }, "name": "Fructose-bisphosphate aldolase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7119,6 +7367,7 @@ "pi_c": 1.0 }, "name": "Fructose-bisphosphatase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7145,6 +7394,7 @@ "h_e": -1.0 }, "name": "Formate transport in via proton symport", + "notes": "", "upper_bound": 1000.0 }, { @@ -7174,6 +7424,7 @@ "for_e": -1.0 }, "name": "Formate transport via diffusion", + "notes": "", "upper_bound": 0.0 }, { @@ -7204,6 +7455,7 @@ "succ_c": 1.0 }, "name": "Fumarate reductase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7230,6 +7482,7 @@ "pyr_c": 1.0 }, "name": "Fructose transport via PEP:Pyr PTS (f6p generating)", + "notes": "", "upper_bound": 1000.0 }, { @@ -7262,6 +7515,7 @@ "mal__L_c": 1.0 }, "name": "Fumarase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7293,6 +7547,7 @@ "h_e": -2.0 }, "name": "Fumarate transport via proton symport (2 H)", + "notes": "", "upper_bound": 1000.0 }, { @@ -7328,6 +7583,7 @@ "nadph_c": 1.0 }, "name": "Glucose 6-phosphate dehydrogenase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7364,6 +7620,7 @@ "pi_c": -1.0 }, "name": "Glyceraldehyde-3-phosphate dehydrogenase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7390,6 +7647,7 @@ "pyr_c": 1.0 }, "name": "D-glucose transport via PEP:Pyr PTS", + "notes": "", "upper_bound": 1000.0 }, { @@ -7426,6 +7684,7 @@ "pi_c": 1.0 }, "name": "Glutamine synthetase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7461,6 +7720,7 @@ "pi_c": 1.0 }, "name": "L-glutamine transport via ABC system", + "notes": "", "upper_bound": 1000.0 }, { @@ -7499,6 +7759,7 @@ "nh4_c": 1.0 }, "name": "Glutamate dehydrogenase (NADP)", + "notes": "", "upper_bound": 1000.0 }, { @@ -7540,6 +7801,7 @@ "nh4_c": 1.0 }, "name": "Glutaminase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7575,6 +7837,7 @@ "nadph_c": -1.0 }, "name": "Glutamate synthase (NADPH)", + "notes": "", "upper_bound": 1000.0 }, { @@ -7601,6 +7864,7 @@ "h_e": -1.0 }, "name": "L glutamate transport via proton symport reversible", + "notes": "", "upper_bound": 1000.0 }, { @@ -7636,6 +7900,7 @@ "ru5p__D_c": 1.0 }, "name": "Phosphogluconate dehydrogenase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7666,6 +7931,7 @@ "h2o_e": -1.0 }, "name": "H2O transport via diffusion", + "notes": "", "upper_bound": 1000.0 }, { @@ -7699,6 +7965,7 @@ "nadph_c": 1.0 }, "name": "Isocitrate dehydrogenase (NADP)", + "notes": "", "upper_bound": 1000.0 }, { @@ -7730,6 +7997,7 @@ "succ_c": 1.0 }, "name": "Isocitrate lyase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7764,6 +8032,7 @@ "pyr_c": 1.0 }, "name": "D-lactate dehydrogenase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7799,6 +8068,7 @@ "mal__L_c": 1.0 }, "name": "Malate synthase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7830,6 +8100,7 @@ "mal__L_e": -1.0 }, "name": "Malate transport via proton symport (2 H)", + "notes": "", "upper_bound": 1000.0 }, { @@ -7865,6 +8136,7 @@ "oaa_c": 1.0 }, "name": "Malate dehydrogenase", + "notes": "", "upper_bound": 1000.0 }, { @@ -7900,6 +8172,7 @@ "pyr_c": 1.0 }, "name": "Malic enzyme (NAD)", + "notes": "", "upper_bound": 1000.0 }, { @@ -7934,6 +8207,7 @@ "pyr_c": 1.0 }, "name": "Malic enzyme (NADP)", + "notes": "", "upper_bound": 1000.0 }, { @@ -7963,6 +8237,7 @@ "q8h2_c": 1.0 }, "name": "NADH dehydrogenase (ubiquinone-8 & 3 protons)", + "notes": "", "upper_bound": 1000.0 }, { @@ -7998,6 +8273,7 @@ "nadph_c": -1.0 }, "name": "NAD transhydrogenase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8029,6 +8305,7 @@ "nh4_e": -1.0 }, "name": "Ammonia reversible transport", + "notes": "", "upper_bound": 1000.0 }, { @@ -8054,6 +8331,7 @@ "o2_e": -1.0 }, "name": "O2 transport diffusion ", + "notes": "", "upper_bound": 1000.0 }, { @@ -8093,6 +8371,7 @@ "pyr_c": -1.0 }, "name": "Pyruvate dehydrogenase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8125,6 +8404,7 @@ "h_c": 1.0 }, "name": "Phosphofructokinase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8158,6 +8438,7 @@ "pyr_c": -1.0 }, "name": "Pyruvate formate lyase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8184,6 +8465,7 @@ "g6p_c": -1.0 }, "name": "Glucose-6-phosphate isomerase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8217,6 +8499,7 @@ "atp_c": -1.0 }, "name": "Phosphoglycerate kinase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8250,6 +8533,7 @@ "h_c": 1.0 }, "name": "6-phosphogluconolactonase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8284,6 +8568,7 @@ "3pg_c": 1.0 }, "name": "Phosphoglycerate mutase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8315,6 +8600,7 @@ "pi_e": -1.0 }, "name": "Phosphate reversible transport via symport", + "notes": "", "upper_bound": 1000.0 }, { @@ -8349,6 +8635,7 @@ "pi_c": 1.0 }, "name": "Phosphoenolpyruvate carboxylase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8383,6 +8670,7 @@ "pep_c": 1.0 }, "name": "Phosphoenolpyruvate carboxykinase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8419,6 +8707,7 @@ "pyr_c": -1.0 }, "name": "Phosphoenolpyruvate synthase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8452,6 +8741,7 @@ "pi_c": -1.0 }, "name": "Phosphotransacetylase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8486,6 +8776,7 @@ "pyr_c": 1.0 }, "name": "Pyruvate kinase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8512,6 +8803,7 @@ "pyr_e": -1.0 }, "name": "Pyruvate transport in via proton symport", + "notes": "", "upper_bound": 1000.0 }, { @@ -8543,6 +8835,7 @@ "xu5p__D_c": 1.0 }, "name": "Ribulose 5-phosphate 3-epimerase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8568,6 +8861,7 @@ "ru5p__D_c": 1.0 }, "name": "Ribose-5-phosphate isomerase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8599,6 +8893,7 @@ "succ_e": -1.0 }, "name": "Succinate transport via proton symport (2 H)", + "notes": "", "upper_bound": 1000.0 }, { @@ -8625,6 +8920,7 @@ "succ_e": 1.0 }, "name": "Succinate transport out via proton antiport", + "notes": "", "upper_bound": 1000.0 }, { @@ -8655,6 +8951,7 @@ "succ_c": -1.0 }, "name": "Succinate dehydrogenase (irreversible)", + "notes": "", "upper_bound": 1000.0 }, { @@ -8690,6 +8987,7 @@ "succoa_c": 1.0 }, "name": "Succinyl-CoA synthetase (ADP-forming)", + "notes": "", "upper_bound": 1000.0 }, { @@ -8723,6 +9021,7 @@ "s7p_c": -1.0 }, "name": "Transaldolase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8752,6 +9051,7 @@ "nadph_c": 1.0 }, "name": "NAD(P) transhydrogenase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8779,6 +9079,7 @@ "xu5p__D_c": -1.0 }, "name": "Transketolase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8812,6 +9113,7 @@ "xu5p__D_c": -1.0 }, "name": "Transketolase", + "notes": "", "upper_bound": 1000.0 }, { @@ -8843,6 +9145,7 @@ "g3p_c": 1.0 }, "name": "Triose-phosphate isomerase", + "notes": "", "upper_bound": 1000.0 } ], diff --git a/cobra/test/test_core/test_metadata/test_history.py b/cobra/test/test_core/test_metadata/test_history.py index 1ac6cc62f..627242201 100644 --- a/cobra/test/test_core/test_metadata/test_history.py +++ b/cobra/test/test_core/test_metadata/test_history.py @@ -3,10 +3,11 @@ from __future__ import absolute_import import os -from pathlib import Path +import datetime import pytest +from datetime import datetime from cobra.core.metadata.history import Creator, HistoryDateTime, History from cobra.io import read_sbml_model @@ -41,7 +42,7 @@ def test_create_history(): ) assert len(history.creators) == 2 assert isinstance(history.created_date, HistoryDateTime) - assert history.created_date.getDateString() == "2020-06-26T02:34:30+05:30" + assert history.created_date.datetime == "2020-06-26T02:34:30+05:30" assert len(history.modified_dates) == 2 @@ -62,7 +63,7 @@ def test_history_from_ecoli_xml(data_directory): HistoryDateTime("2019-03-06T14:40:55Z") ] ) - assert model.annotation.history.equals(history) + assert model.annotation.history == history def test_create_creator(): @@ -81,10 +82,15 @@ def test_create_creator(): def test_DateTime(): # valid date - date = HistoryDateTime("2020-06-26T02:34:11+05:30") - assert date.getDateString() == "2020-06-26T02:34:11+05:30" + datetime_obj = HistoryDateTime("2020-06-26T02:34:11+05:30") + assert datetime_obj.datetime == "2020-06-26T02:34:11+05:30" # invalid date (seconds > 59) with pytest.raises(ValueError): - date.datetime("2020-06-26T02:34:70+05:30") + datetime_obj.datetime = "2020-06-26T02:34:70+05:30" # valid date - assert date.datetime("2020-06-26T12:34:11+00:00") is None + datetime_obj.datetime = "2020-06-26T12:34:11+00:00" + assert datetime_obj.datetime == "2020-06-26T12:34:11+00:00" + datetime_obj.datetime = None + assert datetime_obj.datetime is None + datetime_obj.datetime = datetime.now() + assert datetime_obj.datetime is not None diff --git a/cobra/test/test_core/test_metadata/test_notes.py b/cobra/test/test_core/test_metadata/test_notes.py index ebde7f59c..bb9f30d40 100644 --- a/cobra/test/test_core/test_metadata/test_notes.py +++ b/cobra/test/test_core/test_metadata/test_notes.py @@ -51,8 +51,8 @@ def test_notes(data_directory, tmp_path): # two notes object notes = Notes(incoming_notes_str) - assert rx1.notes.get_notes_str() == incoming_notes_str - assert rx1.notes.equals(notes) + assert rx1.notes.notes_text == incoming_notes_str + assert rx1.notes == notes # keys inside notes dict list_of_keys = ['Key1', 'Key2', 'Key3'] @@ -73,7 +73,7 @@ def test_notes(data_directory, tmp_path): rx1.notes["Key4"] = "New Value 3" # checking modified notes dict and string - assert rx1.notes.get_notes_str() == modified_notes_str + assert rx1.notes.notes_text == modified_notes_str assert rx1.notes['Key1'] == 'New Value 1' assert rx1.notes['Key2'] == 'Value2' assert rx1.notes['Key3'] == 'New Value 3' @@ -86,7 +86,7 @@ def test_notes(data_directory, tmp_path): rx1_after_reading = model_after_reading.reactions[0] # checks after reading model back again - assert rx1_after_reading.notes.get_notes_str() == modified_notes_str + assert rx1_after_reading.notes.notes_text == modified_notes_str assert rx1_after_reading.notes['Key1'] == 'New Value 1' assert rx1_after_reading.notes['Key2'] == 'Value2' assert rx1_after_reading.notes['Key3'] == 'New Value 3' @@ -99,15 +99,14 @@ def test_reading_writing_notes(data_directory, tmp_path): # checking notes data rx1 = model.reactions[0] - assert rx1.notes.get_notes_str() == incoming_notes_str + assert rx1.notes.notes_text == incoming_notes_str # reading and writing in json format path_to_json = join(str(tmp_path), "json_notes.json") save_json_model(model, path_to_json) - model_from_json = load_json_model(path_to_json) rx1_from_json = model_from_json.reactions[0] - assert rx1_from_json.notes.get_notes_str() == incoming_notes_str + assert rx1_from_json.notes.notes_text == incoming_notes_str # def test_notes(tmp_path): From 8dc96cf5c9a8bae2bbf24afc03d81efda5ee1b3d Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Sun, 5 Jul 2020 15:27:06 +0530 Subject: [PATCH 30/76] modified tests and imports --- cobra/core/metadata/history.py | 8 +- cobra/core/metadata/notes.py | 2 +- cobra/io/dict.py | 3 +- cobra/io/sbml.py | 8 +- cobra/test/data/e_coli_core_json_writing.json | 9153 ----------------- .../test_core/test_metadata/test_metadata.py | 17 +- .../test_core/test_metadata/test_notes.py | 3 +- 7 files changed, 21 insertions(+), 9173 deletions(-) delete mode 100644 cobra/test/data/e_coli_core_json_writing.json diff --git a/cobra/core/metadata/history.py b/cobra/core/metadata/history.py index 00bed4e1a..31853df14 100644 --- a/cobra/core/metadata/history.py +++ b/cobra/core/metadata/history.py @@ -19,7 +19,7 @@ class HistoryDateTime(object): date in the form of a string """ - def __init__(self, datetime_obj: [str, datetime] = None): + def __init__(self, datetime_obj: [str, datetime]=None): self._datetime = None self.datetime = datetime_obj @@ -49,7 +49,7 @@ def datetime(self, value): def set_current_datetime(self): current_datetime = datetime.now() self._datetime = current_datetime.strftime("%Y-%m-%dT%H:%M:%S%z") \ - + self.get_utc_offset_str() + + self.get_utc_offset_str() def get_utc_offset_str(self): """ @@ -129,7 +129,8 @@ class History(object): """ - def __init__(self, creators: List = None, created_date: HistoryDateTime = None, + def __init__(self, creators: List = None, + created_date: HistoryDateTime = None, modified_dates: List = None): self._creators = [] self._created_date = None @@ -306,4 +307,3 @@ def __str__(self): def __repr__(self): return self.__str__() - diff --git a/cobra/core/metadata/notes.py b/cobra/core/metadata/notes.py index 67d052719..ccff0cc51 100644 --- a/cobra/core/metadata/notes.py +++ b/cobra/core/metadata/notes.py @@ -77,7 +77,7 @@ def update_notes_str(self, key, value): start = match.start('content') end = match.end('content') modified_str = self._notes_text[:start] + \ - value + self._notes_text[end:] + value + self._notes_text[end:] self._notes_text = modified_str @property diff --git a/cobra/io/dict.py b/cobra/io/dict.py index f83e59136..816c8c2cf 100644 --- a/cobra/io/dict.py +++ b/cobra/io/dict.py @@ -116,7 +116,8 @@ def _update_optional(cobra_object, new_dict, optional_attribute_dict, for key in ordered_keys: default = optional_attribute_dict[key] value = getattr(cobra_object, key) - if key == 'notes' and value.notes_text is None: + if key == 'notes' and (value.notes_text is None or + len(value.notes_text) == 0): continue if value is None or value == default: continue diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index e0c2573d3..12ee1746d 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -1323,7 +1323,7 @@ def _sbase_notes_dict(sbase, notes): notes : notes object notes information from cobra object """ - if notes.notes_text is None: + if notes.notes_text is None or len(notes.notes_text) == 0: return _check( sbase.setNotes(notes.notes_text), @@ -1474,13 +1474,15 @@ def _parse_annotations(sbase): if model_history.isSetCreatedDate(): date = model_history.getCreatedDate() # type: libsbml.Date - cobra_date = HistoryDateTime(date.getDateAsString()) # type: HistoryDateTime + cobra_date = HistoryDateTime( + date.getDateAsString()) # type: HistoryDateTime annotation.history.created_date = cobra_date cobra_modified_dates = [] for index in range(model_history.getNumModifiedDates()): modified_date = model_history.getModifiedDate(index) - cobra_modified_date = HistoryDateTime(modified_date.getDateAsString()) + cobra_modified_date = HistoryDateTime( + modified_date.getDateAsString()) cobra_modified_dates.append(cobra_modified_date) annotation.history.modified_dates = cobra_modified_dates diff --git a/cobra/test/data/e_coli_core_json_writing.json b/cobra/test/data/e_coli_core_json_writing.json deleted file mode 100644 index e97806886..000000000 --- a/cobra/test/data/e_coli_core_json_writing.json +++ /dev/null @@ -1,9153 +0,0 @@ -{ - "annotation": { - "cvterms": { - "bqb_hasTaxon": [ - { - "resources": [ - "http://identifiers.org/taxonomy/511145" - ] - } - ], - "bqm_is": [ - { - "nested_data": { - "bqb_isDescribedBy": [ - { - "resources": [ - "https://identifiers.org/pubmed/1111111" - ] - }, - { - "resources": [ - "https://identifiers.org/eco/ECO:0000004" - ] - } - ] - }, - "resources": [ - "http://identifiers.org/bigg.model/e_coli_core" - ] - } - ], - "bqm_isDescribedBy": [ - { - "resources": [ - "http://identifiers.org/doi/10.1128/ecosalplus.10.2.1" - ] - }, - { - "resources": [ - "http://identifiers.org/ncbigi/gi:16128336" - ] - } - ] - }, - "history": { - 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K-12 substr. MG1655", - "notes": "\n \n

Description

\n
\n

This is a metabolism model of Escherichia coli str. K-12 substr. MG1655 in\n SBML\u00a0format.

\n
\n
The content of this model has been carefully created in a manual research effort. This file has been exported from the software\n COBRApy\u00a0and further processed with the\n JSBML-based\n ModelPolisher\u00a0application.
\n
This file has been produced by the\n Systems Biology Research Group\u00a0using\n BiGG Models knowledge-base\u00a0version of Feb 24, 2018, where it is currently hosted and\n identified by:\n e_coli_core.
\n

Terms of use

\n
Copyright \u00a9 2017 The Regents of the University of California.
\n
\n

Redistribution and use of any part of this model from BiGG Models knowledge-base, with or without modification, are permitted provided that the following conditions are met:\n

    \n
  1. Redistributions of this SBML file must retain the above copyright notice, this list of conditions and the following disclaimer.
    2. \n
  2. Redistributions in a different form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided\n with the distribution.
    3. \n
This model is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

\n

For specific licensing terms about this particular model and regulations of commercial use, see\n this model in BiGG Models knowledge-base.

\n
\n

References

When using content from BiGG Models knowledge-base in your research works, please cite\n
\n
King ZA, Lu JS, Dr\u00e4ger A, Miller PC, Federowicz S, Lerman JA, Ebrahim A, Palsson BO, and\u00a0Lewis NE. (2015).\n
BiGG Models: A platform for integrating, standardizing, and sharing genome-scale models.\n Nucl Acids Res.\n doi:10.1093/nar/gkv1049
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Key1 : Value1

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Key2 : Value2

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A Heading

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e_coli_core - Escherichia coli str. K-12 substr. MG1655
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Key3 : Value3

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"http://identifiers.org/rhea/29303", - "http://identifiers.org/rhea/29304", - "http://identifiers.org/rhea/29305", - "http://identifiers.org/rhea/29306" - ] - } - ] - }, - "sbo": "SBO:0000375" - }, - "gene_reaction_rule": "b3528", - "id": "SUCCt2_2", - "lower_bound": 0.0, - "metabolites": { - "h_c": 2.0, - "h_e": -2.0, - "succ_c": 1.0, - "succ_e": -1.0 - }, - "name": "Succinate transport via proton symport (2 H)", - "notes": "", - "upper_bound": 1000.0 - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/bigg.reaction/SUCCt3", - "http://identifiers.org/metanetx.reaction/MNXR104623" - ] - } - ] - }, - "sbo": "SBO:0000375" - }, - "gene_reaction_rule": "", - "id": "SUCCt3", - "lower_bound": 0.0, - "metabolites": { - "h_c": 1.0, - "h_e": -1.0, - "succ_c": -1.0, - "succ_e": 1.0 - }, - "name": "Succinate transport out via proton antiport", - "notes": "", - "upper_bound": 1000.0 - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/bigg.reaction/SUCDi", - "http://identifiers.org/metanetx.reaction/MNXR99641", - "http://identifiers.org/rhea/29187", - "http://identifiers.org/rhea/29188", - "http://identifiers.org/rhea/29189", - "http://identifiers.org/rhea/29190" - ] - } - ] - }, - "sbo": "SBO:0000375" - }, - "gene_reaction_rule": "b0723 and b0721 and b0722 and b0724", - "id": "SUCDi", - "lower_bound": 0.0, - "metabolites": { - "fum_c": 1.0, - "q8_c": -1.0, - "q8h2_c": 1.0, - "succ_c": -1.0 - }, - "name": "Succinate dehydrogenase (irreversible)", - "notes": "", - "upper_bound": 1000.0 - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/bigg.reaction/SUCOAS", - "http://identifiers.org/biocyc/META:SUCCCOASYN-RXN", - "http://identifiers.org/ec-code/6.2.1.5", - "http://identifiers.org/kegg.reaction/R00405", - "http://identifiers.org/metanetx.reaction/MNXR104635", - "http://identifiers.org/rhea/17661", - "http://identifiers.org/rhea/17662", - "http://identifiers.org/rhea/17663", - "http://identifiers.org/rhea/17664" - ] - } - ] - }, - "sbo": "SBO:0000375" - }, - "gene_reaction_rule": "b0728 and b0729", - "id": "SUCOAS", - "lower_bound": -1000.0, - "metabolites": { - "adp_c": 1.0, - "atp_c": -1.0, - "coa_c": -1.0, - "pi_c": 1.0, - "succ_c": -1.0, - "succoa_c": 1.0 - }, - "name": "Succinyl-CoA synthetase (ADP-forming)", - "notes": "", - "upper_bound": 1000.0 - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/bigg.reaction/TALA", - "http://identifiers.org/biocyc/META:TRANSALDOL-RXN", - "http://identifiers.org/ec-code/2.2.1.2", - "http://identifiers.org/kegg.reaction/R01827", - "http://identifiers.org/metanetx.reaction/MNXR104715", - "http://identifiers.org/rhea/17053", - "http://identifiers.org/rhea/17054", - "http://identifiers.org/rhea/17055", - "http://identifiers.org/rhea/17056" - ] - } - ] - }, - "sbo": "SBO:0000375" - }, - "gene_reaction_rule": "b2464 or b0008", - "id": "TALA", - "lower_bound": -1000.0, - "metabolites": { - "e4p_c": 1.0, - "f6p_c": 1.0, - "g3p_c": -1.0, - "s7p_c": -1.0 - }, - "name": "Transaldolase", - "notes": "", - "upper_bound": 1000.0 - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/bigg.reaction/THD2", - "http://identifiers.org/ec-code/1.6.1.1", - "http://identifiers.org/metanetx.reaction/MNXR104805" - ] - } - ] - }, - "sbo": "SBO:0000375" - }, - "gene_reaction_rule": "b1602 and b1603", - "id": "THD2", - "lower_bound": 0.0, - "metabolites": { - "h_c": 2.0, - "h_e": -2.0, - "nad_c": 1.0, - "nadh_c": -1.0, - "nadp_c": -1.0, - "nadph_c": 1.0 - }, - "name": "NAD(P) transhydrogenase", - "notes": "", - "upper_bound": 1000.0 - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/bigg.reaction/TKT1", - "http://identifiers.org/ec-code/2.2.1.1", - "http://identifiers.org/metanetx.reaction/MNXR104868" - ] - } - ] - }, - "sbo": "SBO:0000375" - }, - "gene_reaction_rule": "b2935 or b2465", - "id": "TKT1", - "lower_bound": -1000.0, - "metabolites": { - "g3p_c": 1.0, - "r5p_c": -1.0, - "s7p_c": 1.0, - "xu5p__D_c": -1.0 - }, - "name": "Transketolase", - "notes": "", - "upper_bound": 1000.0 - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/bigg.reaction/TKT2", - "http://identifiers.org/biocyc/META:2TRANSKETO-RXN", - "http://identifiers.org/ec-code/2.2.1.1", - "http://identifiers.org/kegg.reaction/R01830", - "http://identifiers.org/metanetx.reaction/MNXR104869", - "http://identifiers.org/rhea/27626", - "http://identifiers.org/rhea/27627", - "http://identifiers.org/rhea/27628", - "http://identifiers.org/rhea/27629" - ] - } - ] - }, - "sbo": "SBO:0000375" - }, - "gene_reaction_rule": "b2935 or b2465", - "id": "TKT2", - "lower_bound": -1000.0, - "metabolites": { - "e4p_c": -1.0, - "f6p_c": 1.0, - "g3p_c": 1.0, - "xu5p__D_c": -1.0 - }, - "name": "Transketolase", - "notes": "", - "upper_bound": 1000.0 - }, - { - "annotation": { - "cvterms": { - "bqb_is": [ - { - "resources": [ - "http://identifiers.org/bigg.reaction/TPI", - "http://identifiers.org/biocyc/META:TRIOSEPISOMERIZATION-RXN", - "http://identifiers.org/ec-code/5.3.1.1", - "http://identifiers.org/kegg.reaction/R01015", - "http://identifiers.org/metanetx.reaction/MNXR104918", - "http://identifiers.org/rhea/18585", - "http://identifiers.org/rhea/18586", - "http://identifiers.org/rhea/18587", - "http://identifiers.org/rhea/18588" - ] - } - ] - }, - "sbo": "SBO:0000375" - }, - "gene_reaction_rule": "b3919", - "id": "TPI", - "lower_bound": -1000.0, - "metabolites": { - "dhap_c": -1.0, - "g3p_c": 1.0 - }, - "name": "Triose-phosphate isomerase", - "notes": "", - "upper_bound": 1000.0 - } - ], - "version": "1" -} \ No newline at end of file diff --git a/cobra/test/test_core/test_metadata/test_metadata.py b/cobra/test/test_core/test_metadata/test_metadata.py index a49929ec1..579216bb8 100644 --- a/cobra/test/test_core/test_metadata/test_metadata.py +++ b/cobra/test/test_core/test_metadata/test_metadata.py @@ -207,21 +207,18 @@ def test_writing_xml(data_directory, tmp_path): "e_coli_core_writing.xml") is None -def test_write_json(data_directory): +def test_read_write_json(data_directory, tmp_path): model = _read_ecoli_annotation_model(data_directory) - json_path = join(data_directory, "e_coli_core_json_writing.json") + json_path = join(tmp_path, "e_coli_core_json_writing.json") assert save_json_model(model, json_path, sort=False, pretty=True) is None - -def test_read_new_json_model(data_directory): - json_path = join(data_directory, "e_coli_core_json_writing.json") model = load_json_model(json_path) assert model.annotation == { - 'taxonomy': ['511145'], - 'bigg.model': ['e_coli_core'], - 'doi': ['10.1128/ecosalplus.10.2.1'], - 'ncbigi': ['gi:16128336'] - } + 'taxonomy': ['511145'], + 'bigg.model': ['e_coli_core'], + 'doi': ['10.1128/ecosalplus.10.2.1'], + 'ncbigi': ['gi:16128336'] + } assert model.annotation.cvterms.equals(CVTerms(ecoli_model_annotation)) diff --git a/cobra/test/test_core/test_metadata/test_notes.py b/cobra/test/test_core/test_metadata/test_notes.py index bb9f30d40..d1cfbb592 100644 --- a/cobra/test/test_core/test_metadata/test_notes.py +++ b/cobra/test/test_core/test_metadata/test_notes.py @@ -129,7 +129,8 @@ def test_reading_writing_notes(data_directory, tmp_path): # # reading the model back # model_after_reading = read_sbml_model(path_to_file) # met_after_reading = model_after_reading.metabolites.get_by_id("pyr_c") -# reaction_after_reading = model_after_reading.reactions.get_by_id("R_ATPM") +# reaction_after_reading = +# model_after_reading.reactions.get_by_id("R_ATPM") # # checking if notes are written to model # assert model_after_reading.notes["Remark"] == "...Model Notes..." From a3685d48a7149910d313a492b8a350184aa619e0 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Mon, 6 Jul 2020 22:46:51 +0530 Subject: [PATCH 31/76] modified cvterm class --- cobra/core/metadata/cvterm.py | 195 +++++++++--------- .../test_core/test_metadata/test_metadata.py | 14 +- 2 files changed, 103 insertions(+), 106 deletions(-) diff --git a/cobra/core/metadata/cvterm.py b/cobra/core/metadata/cvterm.py index 62a92cd56..d59d5167b 100644 --- a/cobra/core/metadata/cvterm.py +++ b/cobra/core/metadata/cvterm.py @@ -66,12 +66,19 @@ class CVTerm(object): a uri identifying external resource """ - def __init__(self, qualifier=Qualifier.bqb_is, resource=None): + def __init__(self, qualifier: 'Qualifier'=Qualifier.bqb_is, + resource: 'str'=None): self.uri = resource if isinstance(qualifier, Qualifier): self.qualifier = qualifier + elif isinstance(qualifier, str): + if qualifier not in Qualifier.__members__: + raise TypeError("%s is not an enum Qualifier" % qualifier) + else: + self.qualifier = Qualifier[qualifier] else: - raise TypeError("qualifier passed must be an enum Qualifier") + raise TypeError("qualifier passed must be an enum " + "Qualifier: {}".format(qualifier)) def parse_provider_identifier(self): """Parses provider and term from given identifiers annotation uri. @@ -85,20 +92,24 @@ def parse_provider_identifier(self): ------- (provider, identifier) if resolvable, None otherwise """ - match = URL_IDENTIFIERS_PATTERN.match(self.uri) - if match: - provider, identifier = match.group(1), match.group(2) - if provider.isupper(): - identifier = "%s:%s" % (provider, identifier) - provider = provider.lower() + if self.uri is None: + raise ValueError("'uri' set for this cvterm is " + "None: {}".format(self)) else: - print("WARNING : %s does not conform to " - "'http(s)://identifiers.org/collection/id' or" - "'http(s)://identifiers.org/COLLECTION:id, so " - "is not added to annotation dictionary." % self.uri) - return None + match = URL_IDENTIFIERS_PATTERN.match(self.uri) + if match: + provider, identifier = match.group(1), match.group(2) + if provider.isupper(): + identifier = "%s:%s" % (provider, identifier) + provider = provider.lower() + else: + print("WARNING : %s does not conform to " + "'http(s)://identifiers.org/collection/id' or" + "'http(s)://identifiers.org/COLLECTION:id, so " + "is not added to annotation dictionary." % self.uri) + return None - return provider, identifier + return provider, identifier class CVTerms(collectionsAbc.MutableMapping): @@ -135,15 +146,7 @@ def __init__(self, data=None): return elif isinstance(data, dict): for key, value in data.items(): - if key not in Qualifier.__members__: - raise TypeError("%s is not an enum Qualifier" % key) - if isinstance(value, CVList): - self._cvterms[key] = value - elif isinstance(value, list): - self._cvterms[key] = CVList(value) - else: - raise TypeError("The value passed must be of type list: " - "{}".format(value)) + self.__setitem__(key, value) else: raise TypeError("Invalid format for CVTerms: '{}'".format(data)) @@ -169,6 +172,8 @@ def add_cvterm(self, cvterm, index): the index where this cvterm should be added inside the CVList of corresponding qualifier """ + if index is None: + index = 0 if isinstance(cvterm, CVTerm): qual = str(cvterm.qualifier) qual = qual[10:] if qual.startswith('Qualifier.') else qual @@ -298,20 +303,6 @@ def add_simple_annotations(self, data=None): type string: {}".format(identifier)) self.add_cvterm(cvterm, 0) - def equals(self, cvterms): - """ - Compare two CVTerms objects to find out whether they - are same (have same data) or not - """ - if len(self._cvterms) != len(cvterms): - return False - for key, value in cvterms.items(): - if key not in self._cvterms: - return False - if not value.equals(self._cvterms[key]): - return False - return True - @property def annotations(self): return getattr(self, "_annotations", defaultdict(list)) @@ -336,7 +327,7 @@ def __setitem__(self, key, value): raise TypeError("The value passed must be of type list" " or CVList: {}".format(value)) # setting the annotation - for ex_res in value: + for ex_res in self._cvterms[key]: for uri in ex_res.resources: cvterm = CVTerm(Qualifier[key], uri) data = cvterm.parse_provider_identifier() @@ -344,6 +335,20 @@ def __setitem__(self, key, value): provider, identifier = data self._annotations[provider].append(identifier) + def __eq__(self, other): + """ + Compare two CVTerms objects to find out whether they + are same (have same data) or not + """ + if len(self._cvterms) != len(other): + return False + for key, value in other.items(): + if key not in self._cvterms: + return False + if not value == self._cvterms[key]: + return False + return True + def __delitem__(self, key): del self._cvterms[key] @@ -357,7 +362,7 @@ def __str__(self): return str(dict(self._cvterms)) def __repr__(self): - return '{}'.format(dict(self._cvterms)) + return self.__str__() class CVList(collectionsAbc.MutableSequence): @@ -384,7 +389,7 @@ class CVList(collectionsAbc.MutableSequence): a list containing entries confirming to ExternalResources structure """ - def __init__(self, data=None): + def __init__(self, data: 'list' = None): self._sequence = list() if data is None: @@ -392,32 +397,8 @@ def __init__(self, data=None): elif not isinstance(data, list): raise TypeError("The data passed must be " "inside a list: '{}'".format(data)) - for item in data: - if isinstance(item, dict): - self._sequence.append(ExternalResources(item)) - else: - raise TypeError("All items inside CVList must be " - "of type dict: {}".format(item)) - - def equals(self, cvlist): - """ - Compare two CVList objects to find out whether - they are same (have same data) or not - """ - if len(self) != len(cvlist): - return False - num_ext_res = len(self) - for index in range(num_ext_res): - if not self[index].equals(cvlist[index]): - return False - return True - - def __len__(self): - return len(self._sequence) - - def __delitem__(self, index): - del self._sequence[index] + self.append(item) def insert(self, index, value): if isinstance(value, ExternalResources): @@ -437,6 +418,9 @@ def append(self, value): raise TypeError("The passed format for setting external" " resources is invalid.") + def __getitem__(self, index): + return self._sequence[index] + def __setitem__(self, index, value): if isinstance(value, ExternalResources): self._sequence[index] = value @@ -446,8 +430,23 @@ def __setitem__(self, index, value): raise TypeError("The passed format for setting external" " resources is invalid.") - def __getitem__(self, index): - return self._sequence[index] + def __eq__(self, other): + """ + Compare two CVList objects to find out whether + they are same (have same data) or not + """ + if len(self) != len(other): + return False + for k, ext_res in enumerate(self): + if not ext_res == other[k]: + return False + return True + + def __len__(self): + return len(self._sequence) + + def __delitem__(self, index): + del self._sequence[index] def __str__(self): return str(self._sequence) @@ -485,22 +484,16 @@ def __init__(self, data=None): data = {} if not isinstance(data, dict): raise TypeError("The value passed must be of type dict.") + self._resources = None + self._nested_data = None + self.resources = data['resources'] if 'resources' in data else None + self.nested_data = data['nested_data'] if 'nested_data' \ + in data else None for key, value in data.items(): if key == 'resources': - if not isinstance(data["resources"], list): - raise TypeError("Resources must be wrapped ""in a list:" - " {}".format(data["resources"])) - else: - self._resources = data["resources"] + continue elif key == 'nested_data': - if isinstance(value, CVTerms): - self._nested_data = value - elif isinstance(value, dict): - self._nested_data = CVTerms(value) - else: - raise TypeError("The nested data structure does " - "not have valid CVTerm format: " - "{}".format(value)) + continue elif key in Qualifier.__members__: self._nested_data = CVTerms({key: value}) else: @@ -508,28 +501,15 @@ def __init__(self, data=None): "allowed keys are 'resources', " "'nested_data'." % key) - def equals(self, ext_res): - """ - Compare two ExternalResources objects to find out whether - they are same (have same data) or not - """ - if self.resources != ext_res.resources: - return False - if self.nested_data is None and ext_res.nested_data is None: - return True - elif self.nested_data is None or ext_res.nested_data is None: - return False - elif not self.nested_data.equals(ext_res.nested_data): - return False - return True - @property def resources(self): - return getattr(self, "_resources", None) + return self._resources @resources.setter def resources(self, value): - if not isinstance(value, list): + if value is None: + self._nested_data = None + elif not isinstance(value, list): raise TypeError("The resources must be wrapped " "inside a list: {}".format(value)) else: @@ -537,11 +517,13 @@ def resources(self, value): @property def nested_data(self): - return getattr(self, "_nested_data", None) + return self._nested_data @nested_data.setter def nested_data(self, value): - if isinstance(value, CVTerms): + if value is None: + self._nested_data = None + elif isinstance(value, CVTerms): self._nested_data = value elif isinstance(value, dict): self._nested_data = CVTerms(value) @@ -549,6 +531,21 @@ def nested_data(self, value): raise TypeError("The nested data structure does " "not have valid CVTerm format: {}".format(value)) + def __eq__(self, other): + """ + Compare two ExternalResources objects to find out whether + they are same (have same data) or not + """ + if self.resources != other.resources: + return False + if self.nested_data is None and other.nested_data is None: + return True + elif self.nested_data is None or other.nested_data is None: + return False + elif not self.nested_data == other.nested_data: + return False + return True + def __str__(self): if self.nested_data is None: return str({"resources": self.resources}) diff --git a/cobra/test/test_core/test_metadata/test_metadata.py b/cobra/test/test_core/test_metadata/test_metadata.py index 579216bb8..14aa2441f 100644 --- a/cobra/test/test_core/test_metadata/test_metadata.py +++ b/cobra/test/test_core/test_metadata/test_metadata.py @@ -82,7 +82,7 @@ def test_annotation(): } ] }) - assert s.annotation.cvterms.equals(cvt) + assert s.annotation.cvterms == cvt # adding an SBO term s.annotation["sbo"] = ["SBO:0000123"] @@ -156,9 +156,9 @@ def test_nested_annotation(data_directory): } ] }) - assert s.annotation.cvterms.equals(main_cvt) + assert s.annotation.cvterms == main_cvt nested_data = s.annotation.cvterms["bqb_hasPart"][1].nested_data - assert nested_data.equals(nested_cvt) + assert nested_data == nested_cvt def _read_ecoli_annotation_model(data_directory): @@ -187,10 +187,10 @@ def test_cvterms_from_ecoli_xml(data_directory): ecoli_model_cvterm = CVTerms(ecoli_model_annotation) for key in qualifier_list: assert key in model.annotation.cvterms - assert model.annotation.cvterms.equals(ecoli_model_cvterm) + assert model.annotation.cvterms == ecoli_model_cvterm assert len(model.annotation.cvterms["bqm_isDescribedBy"]) == 2 nested_data = model.annotation.cvterms["bqm_is"][0].nested_data - assert nested_data.equals(nested_cvt) + assert nested_data == nested_cvt # check backwards compatibility assert model.annotation == { @@ -219,7 +219,7 @@ def test_read_write_json(data_directory, tmp_path): 'doi': ['10.1128/ecosalplus.10.2.1'], 'ncbigi': ['gi:16128336'] } - assert model.annotation.cvterms.equals(CVTerms(ecoli_model_annotation)) + assert model.annotation.cvterms == CVTerms(ecoli_model_annotation) def test_read_old_json_model(data_directory): @@ -263,4 +263,4 @@ def test_read_old_json_model(data_directory): } ] }) - assert meta.annotation.cvterms.equals(expected_cvterms) + assert meta.annotation.cvterms == expected_cvterms From 991123b23d7a13471f85deaf5da949485881bf21 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 9 Jul 2020 18:41:10 +0200 Subject: [PATCH 32/76] small fixes --- cobra/core/metadata/notes.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/cobra/core/metadata/notes.py b/cobra/core/metadata/notes.py index ccff0cc51..622c0514e 100644 --- a/cobra/core/metadata/notes.py +++ b/cobra/core/metadata/notes.py @@ -12,10 +12,15 @@ class Notes(collectionsAbc.MutableMapping): + """ + FIXME: documentation + + """ + # FIXME: should we abstract comments in the notes (?!) def __init__(self, notes_text: 'str' = None): self._notes_text = None - self.notes_text = notes_text + self.notes_text = notes_text # FIXME: rename notes_xhtml pattern_notes = re.compile( r"<(?P(\w+:)?)p[^>]*>(?P.*?)", From 70b33db681f03dcf46a1c95258dc2acf208322ba Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Sun, 12 Jul 2020 17:34:33 +0530 Subject: [PATCH 33/76] refactored a few names --- cobra/core/metadata/notes.py | 66 +++++++++++++++---- cobra/core/object.py | 2 +- cobra/io/dict.py | 4 +- cobra/io/sbml.py | 4 +- .../test_core/test_metadata/test_notes.py | 10 +-- 5 files changed, 65 insertions(+), 21 deletions(-) diff --git a/cobra/core/metadata/notes.py b/cobra/core/metadata/notes.py index 622c0514e..c181dd909 100644 --- a/cobra/core/metadata/notes.py +++ b/cobra/core/metadata/notes.py @@ -12,15 +12,53 @@ class Notes(collectionsAbc.MutableMapping): - """ - FIXME: documentation + """ Class representation of 'notes' of COBRA object. + + The previous version of COBRApy was parsing out any- + thing of the form '

key : value

' and making + a dict out of it. All other information was simply + left out. And while writing model back to SBML, this + dict was converted in the string: + + " +

key1: value1

" +

key2: value2

" + ... + " + + So in the name of 'notes', we were having a dict + containing these key-value pairs in COBRApy in + previous version. + + The current implementation of 'notes' keep things + backward compatible by maintaining a dict for storing + key-value pairs and also store the complete 'notes' + data in the form of a single string. The dict and the + string of 'notes' are both synchronized with each other. + When a notes string is set, the dict will get updated + according to the key-value pairs present inside the notes + string. If you change a value corresponding to a key + inside the notes dict, the notes string will also be + updated. However, one thing to note is, since the 'notes' + attribute is not a right place to store any machine + readable information and only human-readable information + should be put into it, so addition of any new key-values + inside the 'notes' dict is not allowed. Trying to do so + will throw an ValueError. The complete 'notes' string is + directly written to formats like "JSON", "YAML" etc when + COBRA model is written in these format. And when writing + SBML, 'notes' is initialized using the method: + + SBase.getNotesString() + + which makes the xhtml content of the notes using the string. """ # FIXME: should we abstract comments in the notes (?!) - def __init__(self, notes_text: 'str' = None): + def __init__(self, notes_xhtml: 'str' = None): self._notes_text = None - self.notes_text = notes_text # FIXME: rename notes_xhtml + self.notes_xhtml = notes_xhtml pattern_notes = re.compile( r"<(?P(\w+:)?)p[^>]*>(?P.*?)", @@ -47,7 +85,8 @@ def update_notes_str(self, key, value): Updates the notes string according to key-value pairs passed. If any such 'key' is present inside notes string having format '

key : oldvalue

', then it will be - updated to store the new value. + updated to store the new value. But if that 'key' is not + present, an ValueError will be thrown. """ # if notes string is empty if self._notes_text is None: @@ -86,11 +125,16 @@ def update_notes_str(self, key, value): self._notes_text = modified_str @property - def notes_text(self): + def notes_xhtml(self): + """ Return the html content of notes in the form + of a string. + """ return self._notes_text - @notes_text.setter - def notes_text(self, value): + @notes_xhtml.setter + def notes_xhtml(self, value): + """ Set the notes_xhtml string + """ if value is None: self._notes_text = value self._data = {} @@ -105,7 +149,7 @@ def notes_text(self, value): def __eq__(self, other): if not isinstance(other, Notes): return False - return self.notes_text == other.notes_text + return self.notes_xhtml == other.notes_xhtml def __getitem__(self, key): return self._data[key] @@ -124,7 +168,7 @@ def __len__(self): return len(self._data) def __str__(self): - return self.notes_text + return self.notes_xhtml def __repr__(self): - return self.notes_text + return self.notes_xhtml diff --git a/cobra/core/object.py b/cobra/core/object.py index 8d2ca284a..a2f522e52 100644 --- a/cobra/core/object.py +++ b/cobra/core/object.py @@ -50,7 +50,7 @@ def notes(self, data): if isinstance(data, Notes): self._notes = data return - self._notes.notes_text = data + self._notes.notes_xhtml = data @property def annotation(self): diff --git a/cobra/io/dict.py b/cobra/io/dict.py index 816c8c2cf..77cc0e6ef 100644 --- a/cobra/io/dict.py +++ b/cobra/io/dict.py @@ -116,8 +116,8 @@ def _update_optional(cobra_object, new_dict, optional_attribute_dict, for key in ordered_keys: default = optional_attribute_dict[key] value = getattr(cobra_object, key) - if key == 'notes' and (value.notes_text is None or - len(value.notes_text) == 0): + if key == 'notes' and (value.notes_xhtml is None or + len(value.notes_xhtml) == 0): continue if value is None or value == default: continue diff --git a/cobra/io/sbml.py b/cobra/io/sbml.py index 12ee1746d..759367d6a 100644 --- a/cobra/io/sbml.py +++ b/cobra/io/sbml.py @@ -1323,10 +1323,10 @@ def _sbase_notes_dict(sbase, notes): notes : notes object notes information from cobra object """ - if notes.notes_text is None or len(notes.notes_text) == 0: + if notes.notes_xhtml is None or len(notes.notes_xhtml) == 0: return _check( - sbase.setNotes(notes.notes_text), + sbase.setNotes(notes.notes_xhtml), "Setting notes on sbase: {}".format(sbase) ) diff --git a/cobra/test/test_core/test_metadata/test_notes.py b/cobra/test/test_core/test_metadata/test_notes.py index d1cfbb592..2137cb517 100644 --- a/cobra/test/test_core/test_metadata/test_notes.py +++ b/cobra/test/test_core/test_metadata/test_notes.py @@ -51,7 +51,7 @@ def test_notes(data_directory, tmp_path): # two notes object notes = Notes(incoming_notes_str) - assert rx1.notes.notes_text == incoming_notes_str + assert rx1.notes.notes_xhtml == incoming_notes_str assert rx1.notes == notes # keys inside notes dict @@ -73,7 +73,7 @@ def test_notes(data_directory, tmp_path): rx1.notes["Key4"] = "New Value 3" # checking modified notes dict and string - assert rx1.notes.notes_text == modified_notes_str + assert rx1.notes.notes_xhtml == modified_notes_str assert rx1.notes['Key1'] == 'New Value 1' assert rx1.notes['Key2'] == 'Value2' assert rx1.notes['Key3'] == 'New Value 3' @@ -86,7 +86,7 @@ def test_notes(data_directory, tmp_path): rx1_after_reading = model_after_reading.reactions[0] # checks after reading model back again - assert rx1_after_reading.notes.notes_text == modified_notes_str + assert rx1_after_reading.notes.notes_xhtml == modified_notes_str assert rx1_after_reading.notes['Key1'] == 'New Value 1' assert rx1_after_reading.notes['Key2'] == 'Value2' assert rx1_after_reading.notes['Key3'] == 'New Value 3' @@ -99,14 +99,14 @@ def test_reading_writing_notes(data_directory, tmp_path): # checking notes data rx1 = model.reactions[0] - assert rx1.notes.notes_text == incoming_notes_str + assert rx1.notes.notes_xhtml == incoming_notes_str # reading and writing in json format path_to_json = join(str(tmp_path), "json_notes.json") save_json_model(model, path_to_json) model_from_json = load_json_model(path_to_json) rx1_from_json = model_from_json.reactions[0] - assert rx1_from_json.notes.notes_text == incoming_notes_str + assert rx1_from_json.notes.notes_xhtml == incoming_notes_str # def test_notes(tmp_path): From 0e20a9108cdd06635a61aa475eb73da2fa534b43 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 16 Jul 2020 00:47:49 +0530 Subject: [PATCH 34/76] modified notes documentation --- cobra/core/metadata/notes.py | 62 +++++++++++++++++++++++------------- 1 file changed, 40 insertions(+), 22 deletions(-) diff --git a/cobra/core/metadata/notes.py b/cobra/core/metadata/notes.py index c181dd909..5ce5f1dde 100644 --- a/cobra/core/metadata/notes.py +++ b/cobra/core/metadata/notes.py @@ -30,15 +30,17 @@ class Notes(collectionsAbc.MutableMapping): containing these key-value pairs in COBRApy in previous version. - The current implementation of 'notes' keep things - backward compatible by maintaining a dict for storing - key-value pairs and also store the complete 'notes' - data in the form of a single string. The dict and the - string of 'notes' are both synchronized with each other. - When a notes string is set, the dict will get updated - according to the key-value pairs present inside the notes - string. If you change a value corresponding to a key - inside the notes dict, the notes string will also be + The current version of 'notes' have a dedicated class + that behaves like a dict storing the key-value pairs + present inside the notes string (making it backward + compatible) and also stores the complete notes data + in the form of a string inside it. + + The dict and the string of 'notes' are both synchronized + with each other. When a notes string is set, the dict will + get updated according to the key-value pairs present inside + the notes string. If you change a value corresponding to a + key inside the notes dict, the notes string will also be updated. However, one thing to note is, since the 'notes' attribute is not a right place to store any machine readable information and only human-readable information @@ -53,11 +55,22 @@ class Notes(collectionsAbc.MutableMapping): which makes the xhtml content of the notes using the string. + Parameters + ---------- + notes_xhtml : string + The complete notes (xhtml) data in the form of a string. + + Attributes + ---------- + notes_xhtml : string + The string corresponding to the notes (xhtml) data + """ # FIXME: should we abstract comments in the notes (?!) def __init__(self, notes_xhtml: 'str' = None): - self._notes_text = None + self._notes_xhtml = None + self._data = {} self.notes_xhtml = notes_xhtml pattern_notes = re.compile( @@ -70,8 +83,8 @@ def update_notes_dict(self): Updates notes dictionary according to key-value stored in notes string. """ - if self._notes_text and len(self._notes_text) > 0: - for match in self.pattern_notes.finditer(self._notes_text): + if self._notes_xhtml and len(self._notes_xhtml) > 0: + for match in self.pattern_notes.finditer(self._notes_xhtml): try: # Python 2.7 does not allow keywords for split. # Python 3 can have (":", maxsplit=1) @@ -89,7 +102,7 @@ def update_notes_str(self, key, value): present, an ValueError will be thrown. """ # if notes string is empty - if self._notes_text is None: + if self._notes_xhtml is None: raise ValueError("Notes string is not a right place " "to store key value pairs. Store them " "at appropriate place in the document.") @@ -107,7 +120,7 @@ def update_notes_str(self, key, value): r"(?P.*?)(\s*)".format(key), re.IGNORECASE | re.DOTALL ) - match = re.search(pattern, self._notes_text) + match = re.search(pattern, self._notes_xhtml) # if no such key-value substring is # already present inside notes string @@ -120,26 +133,26 @@ def update_notes_str(self, key, value): else: start = match.start('content') end = match.end('content') - modified_str = self._notes_text[:start] + \ - value + self._notes_text[end:] - self._notes_text = modified_str + modified_str = self._notes_xhtml[:start] + \ + value + self._notes_xhtml[end:] + self._notes_xhtml = modified_str @property def notes_xhtml(self): """ Return the html content of notes in the form of a string. """ - return self._notes_text + return self._notes_xhtml @notes_xhtml.setter def notes_xhtml(self, value): """ Set the notes_xhtml string """ if value is None: - self._notes_text = value + self._notes_xhtml = value self._data = {} elif isinstance(value, str): - self._notes_text = value + self._notes_xhtml = value self._data = {} self.update_notes_dict() else: @@ -155,8 +168,13 @@ def __getitem__(self, key): return self._data[key] def __setitem__(self, key, value): - self._data[key] = value - self.update_notes_str(key, value) + if key not in self._data: + raise ValueError("Notes string is not a right place " + "to store key value pairs. Store them " + "at appropriate place in the document.") + else: + self._data[key] = value + self.update_notes_str(key, value) def __delitem__(self, key): del self._data[key] From eeee56aa68473b42316811d731c3114fd5373ad3 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 16 Jul 2020 20:56:30 +0530 Subject: [PATCH 35/76] added user defined constraint class --- cobra/core/model.py | 72 ++++++++++ cobra/core/user_defined_constraints.py | 175 +++++++++++++++++++++++++ 2 files changed, 247 insertions(+) create mode 100644 cobra/core/user_defined_constraints.py diff --git a/cobra/core/model.py b/cobra/core/model.py index 9c32a61b9..ffe39a13f 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -23,6 +23,8 @@ from cobra.core.object import Object from cobra.core.reaction import Reaction from cobra.core.solution import get_solution +from cobra.core.user_defined_constraints import ( + UserDefinedConstraints, UserDefinedConstraintComponents) from cobra.exceptions import SolverNotFound from cobra.medium import ( find_boundary_types, find_external_compartment, sbo_terms) @@ -104,6 +106,7 @@ def __init__(self, id_or_model=None, name=None): self.reactions = DictList() # A list of cobra.Reactions self.metabolites = DictList() # A list of cobra.Metabolites self.groups = DictList() # A list of cobra.Groups + self.user_defined_const = DictList() # A list of cobra.UserDefiendConstriant # genes based on their ids {Gene.id: Gene} self._compartments = {} self._contexts = [] @@ -865,6 +868,75 @@ def get_associated_groups(self, element): # check whether the element is associated with the model return [g for g in self.groups if element in g.members] + def add_user_defined_constraints(self, constraints): + # COBRApy doesn't support parameters. So constraints + # present on parameter will not be added + + if not isinstance(constraints, list): + if isinstance(constraints, UserDefinedConstraints): + warn("The constraints passed must be inside a list: " + "{}".format(constraints)) + constraints = [constraints] + else: + raise TypeError("The constraints passed must be inside" + " a list: {}".format(constraints)) + + for constraint in constraints: + if not isinstance(constraint, UserDefinedConstraints): + raise TypeError("The user defined constraints passed must " + "be of type 'UserDefinedConstraints': " + "{}".format(constraint)) + + if constraint.lower_bound is None or constraint.upper_bound is None: + raise ValueError("Bounds must be set for the constraint: " + "{}".format(constraint)) + + constraint._model = self + cons_exp = 0 + for item in constraint.constraint_comps: + + # FIXME: what to do with non-constant parameters + if item.ref_var not in self.reactions: + warn("The referenced variable is not present " + "inside this model's reaction list: " + "{}".format(item.ref_var)) + if item.variable_type == 'linear': + var_pow = 1 + elif item.variable_type == 'quadratic': + var_pow = 2 + else: + raise ValueError("Unexpected variable type set " + "for item: {}".format(item)) + rxn = self.reactions.get_by_id(item.ref_var) + cons_exp += item.coefficient * pow(rxn.flux_expression, var_pow) + + new_constraint = self.problem.Constraint( + cons_exp, + name=self.id, + lb=constraint.lower_bound, + up=constraint.upper_bound + ) + self.add_cons_vars(new_constraint) + + def remove_user_defined_constraints(self, constraints): + if not isinstance(constraints, list): + if isinstance(constraints, UserDefinedConstraints): + warn("The constraints passed must be inside a list: " + "{}".format(constraints)) + constraints = [constraints] + else: + raise TypeError("The constraints passed must be inside" + " a list: {}".format(constraints)) + + for constraint in constraints: + if not isinstance(constraint, UserDefinedConstraints): + raise TypeError("The user defined constraints passed must " + "be of type 'UserDefinedConstraints': " + "{}".format(constraint)) + + cons_to_remove = self.constraints[constraint.id] + self.remove_cons_vars(cons_to_remove) + def add_cons_vars(self, what, **kwargs): """Add constraints and variables to the model's mathematical problem. diff --git a/cobra/core/user_defined_constraints.py b/cobra/core/user_defined_constraints.py new file mode 100644 index 000000000..b83800e61 --- /dev/null +++ b/cobra/core/user_defined_constraints.py @@ -0,0 +1,175 @@ + + +from warnings import warn +from cobra import DictList, Object + + +class UserDefinedConstraints(Object): + """Class representation of constraints defined by + user. + + Parameters + ---------- + id : string + An identifier for the chemical species + name : string + A human readable name. + lower_bound : 'int', 'float' + lower bound on constraint expression + upper_bound : 'int', 'float' + upper bound on constraint expression + const_comp : list + a list of constraint components + """ + + def __init__(self, id=None, name=None, lower_bound: ['int', 'float']=None, + upper_bound: ['int', 'float']=None, const_comps: 'list'=None): + Object.__init__(self, id, name) + self._model = None + + self._lower_bound = None + self._upper_bound = None + self.lower_bound = lower_bound + self.upper_bound = upper_bound + + self._constraint_comps = DictList() + self.add_constraint_comps(const_comps) + + @property + def lower_bound(self): + return self._lower_bound + + @lower_bound.setter + def lower_bound(self, value): + if not isinstance(value, int) or \ + not isinstance(value, float): + raise TypeError("The 'lower_bound' must be of " + "type 'number' (int, float):" + " {}".format(value)) + else: + self._lower_bound = value + + @property + def upper_bound(self): + return self._upper_bound + + @upper_bound.setter + def upper_bound(self, value): + if not isinstance(value, int) or \ + not isinstance(value, float): + raise TypeError("The 'upper_bound' must be of " + "type 'number' (int, float):" + " {}".format(value)) + else: + self._upper_bound = value + + @property + def constraint_comps(self): + return self._constraint_comps + + def add_constraint_comps(self, value): + # COBRApy doesn't support parameters. So constraints + # present on parameter will not be added + if self._model is not None: + raise ValueError("The constraint has already been " + "added to model. Can't add more " + "constraint components".format(value)) + + if not isinstance(value, list): + if isinstance(value, UserDefinedConstraintComponents): + warn("Pass the Constraint Components inside a " + "list: {}".format(value)) + value = [value] + else: + raise TypeError("Pass the Constraint Components " + "inside a list: {}".format(value)) + + for item in value: + if not isinstance(item, UserDefinedConstraintComponents): + raise TypeError("The constraint component should be of " + "type 'UserDefinedConstraintComponents'" + ": {}".format(item)) + + # FIXME: what to do with non-constant parameters + if item.ref_var not in self._model.reactions: + warn("The referenced variable is not present " + "inside this model's reaction list: " + "{}".format(item.ref_var)) + self.constraint_comps.append(item) + + def remove_constraint_comps(self, value): + if self._model is not None: + raise ValueError("The constraint has already been " + "added to model. Can't remove any " + "constraint components".format(value)) + + if not isinstance(value, list): + if isinstance(value, UserDefinedConstraintComponents): + warn("Pass the Constraint Components inside a " + "list: {}".format(value)) + value = [value] + else: + raise TypeError("Pass the Constraint Components " + "inside a list: {}".format(value)) + + for item in value: + if not isinstance(item, UserDefinedConstraintComponents): + raise TypeError("The constraint component should be of " + "type 'UserDefinedConstraintComponents'" + ": {}".format(item)) + self.constraint_comps.remove(item) + + +class UserDefinedConstraintComponents(Object): + + variable_types = ('linear', 'quadratic') + + def __init__(self, id=None, name=None, ref_var=None, + coefficient=None, variable_type=None): + Object.__init__(self, id, name) + self._ref_var = None + self._coefficient = None + self._variable_type = None + self.ref_var = ref_var + self.coefficient = coefficient + self.variable_type = variable_type + + @property + def ref_var(self): + return self._ref_var + + @ref_var.setter + def ref_var(self, value): + if not isinstance(value, str): + raise TypeError("The 'ref_var' have to be an " + "COBRA object id and must be of" + " type string: {}".format(value)) + else: + self._ref_var = value + + @property + def coefficient(self): + return self._coefficient + + @coefficient.setter + def coefficient(self, value): + if not isinstance(value, int) or \ + not isinstance(value, float): + raise TypeError("The 'coefficient' must be of " + "type 'number' (int, float):" + " {}".format(value)) + else: + self._coefficient = value + + @property + def variable_type(self): + return self._variable_type + + @variable_type.setter + def variable_type(self, value): + if value not in self.variable_types: + raise ValueError("The 'variable_type' must be one" + "of 'linear' or 'quadratic': " + "{}".format(value)) + else: + self._variable_type = value From f93723b1bbd4143f24d47de007ab9f5b62cc35b2 Mon Sep 17 00:00:00 2001 From: Matthias Koenig Date: Thu, 16 Jul 2020 18:35:35 +0200 Subject: [PATCH 36/76] example test cases --- cobra/core/user_defined_constraints.py | 35 ++++++++++++++++++++++++++ 1 file changed, 35 insertions(+) diff --git a/cobra/core/user_defined_constraints.py b/cobra/core/user_defined_constraints.py index b83800e61..11f9f9b76 100644 --- a/cobra/core/user_defined_constraints.py +++ b/cobra/core/user_defined_constraints.py @@ -1,4 +1,39 @@ +""" +Some documentation: + +Reactions: v1; v2; v3; +Stochiometric Contraints (metabolic nework, SBML Reactions): +v1 - v2 = 0 + +UserDefinedConstraints: +v1 + v2 < 2 + +Non-constant parameters (x1: not reactions; ) + +expression =: v1 + v2 + 1.2 x1 < 2 +v1 + v2 + 1.2 x1*x1 < 2 + +-> examples: +-> optimize: (v1, v2, x1); how to access the optimal solution? + +Test Cases: +------------ +1. add user constraint to simple model +A -v1-> B -v2-> C +optimize: v2; bounds v1[0; 10]; v2[0, 5] +optimal value: 5; + +UserConstraint: v1 + v2 <= 4 +optimal value: 2; + +2. only user constraint; +empty cobra model + +x1 <= 2 +maximize: x1 +flux distribution optimal: x1=2 +""" from warnings import warn from cobra import DictList, Object From efcf064a5c1593d5dfed27ce698fdb2f4c2df76e Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 23 Jul 2020 12:11:23 +0530 Subject: [PATCH 37/76] added tests for UserDefinedConstraints --- cobra/core/__init__.py | 4 +- cobra/core/metadata/notes.py | 2 +- cobra/core/model.py | 64 +++++-- cobra/core/user_defined_constraints.py | 112 +++++------ cobra/io/dict.py | 67 ++++++- cobra/test/data/userConstraint.xml | 126 +++++++++++++ .../test_user_defined_constraints.py | 174 ++++++++++++++++++ 7 files changed, 472 insertions(+), 77 deletions(-) create mode 100644 cobra/test/data/userConstraint.xml create mode 100644 cobra/test/test_flux_analysis/test_user_defined_constraints.py diff --git a/cobra/core/__init__.py b/cobra/core/__init__.py index 58a5ee3f9..afb4f8089 100644 --- a/cobra/core/__init__.py +++ b/cobra/core/__init__.py @@ -6,11 +6,13 @@ from cobra.core.dictlist import DictList from cobra.core.gene import Gene from cobra.core.group import Group -from cobra.core.metadata import * from cobra.core.metabolite import Metabolite +from cobra.core.metadata import * from cobra.core.model import Model from cobra.core.object import Object from cobra.core.reaction import Reaction from cobra.core.solution import LegacySolution, Solution, get_solution from cobra.core.species import Species from cobra.core.summary import MetaboliteSummary, ReactionSummary, Summary +from cobra.core.user_defined_constraints import ( + UserDefinedConstraintComponents, UserDefinedConstraints) diff --git a/cobra/core/metadata/notes.py b/cobra/core/metadata/notes.py index 5ce5f1dde..6c4af91d7 100644 --- a/cobra/core/metadata/notes.py +++ b/cobra/core/metadata/notes.py @@ -134,7 +134,7 @@ def update_notes_str(self, key, value): start = match.start('content') end = match.end('content') modified_str = self._notes_xhtml[:start] + \ - value + self._notes_xhtml[end:] + value + self._notes_xhtml[end:] self._notes_xhtml = modified_str @property diff --git a/cobra/core/model.py b/cobra/core/model.py index ffe39a13f..18beb4a7b 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -23,8 +23,7 @@ from cobra.core.object import Object from cobra.core.reaction import Reaction from cobra.core.solution import get_solution -from cobra.core.user_defined_constraints import ( - UserDefinedConstraints, UserDefinedConstraintComponents) +from cobra.core.user_defined_constraints import UserDefinedConstraints from cobra.exceptions import SolverNotFound from cobra.medium import ( find_boundary_types, find_external_compartment, sbo_terms) @@ -106,7 +105,8 @@ def __init__(self, id_or_model=None, name=None): self.reactions = DictList() # A list of cobra.Reactions self.metabolites = DictList() # A list of cobra.Metabolites self.groups = DictList() # A list of cobra.Groups - self.user_defined_const = DictList() # A list of cobra.UserDefiendConstriant + # A list of UserDefinedConstraints + self.user_defined_const = DictList() # genes based on their ids {Gene.id: Gene} self._compartments = {} self._contexts = [] @@ -869,10 +869,17 @@ def get_associated_groups(self, element): return [g for g in self.groups if element in g.members] def add_user_defined_constraints(self, constraints): - # COBRApy doesn't support parameters. So constraints - # present on parameter will not be added + """Adds User defined constraints to the model via + fbc-v3. + + Parameters + ---------- + constraints: list + a list of UserDefinedConstraints + """ if not isinstance(constraints, list): + # if single UserDefinedConstraints, convert to a list if isinstance(constraints, UserDefinedConstraints): warn("The constraints passed must be inside a list: " "{}".format(constraints)) @@ -887,19 +894,18 @@ def add_user_defined_constraints(self, constraints): "be of type 'UserDefinedConstraints': " "{}".format(constraint)) - if constraint.lower_bound is None or constraint.upper_bound is None: + if constraint.lower_bound is None or \ + constraint.upper_bound is None: raise ValueError("Bounds must be set for the constraint: " "{}".format(constraint)) constraint._model = self - cons_exp = 0 + cons_exp = 0 # an expression involving variables + list_of_var_cons = [] + for item in constraint.constraint_comps: - # FIXME: what to do with non-constant parameters - if item.ref_var not in self.reactions: - warn("The referenced variable is not present " - "inside this model's reaction list: " - "{}".format(item.ref_var)) + # set the exponent of variable/flux if item.variable_type == 'linear': var_pow = 1 elif item.variable_type == 'quadratic': @@ -907,19 +913,41 @@ def add_user_defined_constraints(self, constraints): else: raise ValueError("Unexpected variable type set " "for item: {}".format(item)) - rxn = self.reactions.get_by_id(item.ref_var) - cons_exp += item.coefficient * pow(rxn.flux_expression, var_pow) + # checks if the reference variable is a rxn flux + # or variable + if item.ref_var in self.reactions: + rxn = self.reactions.get_by_id(item.ref_var) + var_to_add = rxn.flux_expression + else: + var_to_add = self.problem.Variable(item.ref_var) + if var_to_add not in self.variables: + list_of_var_cons.append(var_to_add) + + # add the variable/flux to the constraint expression + cons_exp += item.coefficient * pow(var_to_add, var_pow) + + # make the constraint using expression and bounds new_constraint = self.problem.Constraint( cons_exp, - name=self.id, + name=constraint.id, lb=constraint.lower_bound, - up=constraint.upper_bound - ) - self.add_cons_vars(new_constraint) + ub=constraint.upper_bound) + + list_of_var_cons.append(new_constraint) + self.user_defined_const.append(constraint) + self.add_cons_vars(list_of_var_cons) def remove_user_defined_constraints(self, constraints): + """Remove the constraints from the model + + Parameters + ---------- + constraints: list + a list of UserDefinedConstraints + """ if not isinstance(constraints, list): + # if single UserDefinedConstraints, convert to a list if isinstance(constraints, UserDefinedConstraints): warn("The constraints passed must be inside a list: " "{}".format(constraints)) diff --git a/cobra/core/user_defined_constraints.py b/cobra/core/user_defined_constraints.py index 11f9f9b76..0f249b50c 100644 --- a/cobra/core/user_defined_constraints.py +++ b/cobra/core/user_defined_constraints.py @@ -1,42 +1,9 @@ - -""" -Some documentation: - -Reactions: v1; v2; v3; -Stochiometric Contraints (metabolic nework, SBML Reactions): -v1 - v2 = 0 - -UserDefinedConstraints: -v1 + v2 < 2 - -Non-constant parameters (x1: not reactions; ) - -expression =: v1 + v2 + 1.2 x1 < 2 -v1 + v2 + 1.2 x1*x1 < 2 - --> examples: --> optimize: (v1, v2, x1); how to access the optimal solution? - -Test Cases: ------------- -1. add user constraint to simple model -A -v1-> B -v2-> C -optimize: v2; bounds v1[0; 10]; v2[0, 5] -optimal value: 5; - -UserConstraint: v1 + v2 <= 4 -optimal value: 2; - -2. only user constraint; -empty cobra model - -x1 <= 2 -maximize: x1 -flux distribution optimal: x1=2 -""" +# -*- coding: utf-8 -*- from warnings import warn -from cobra import DictList, Object + +from cobra.core import DictList +from cobra.core.object import Object class UserDefinedConstraints(Object): @@ -49,16 +16,16 @@ class UserDefinedConstraints(Object): An identifier for the chemical species name : string A human readable name. - lower_bound : 'int', 'float' + lower_bound : int, float lower bound on constraint expression - upper_bound : 'int', 'float' + upper_bound : int, float upper bound on constraint expression - const_comp : list + const_comps : list a list of constraint components """ - def __init__(self, id=None, name=None, lower_bound: ['int', 'float']=None, - upper_bound: ['int', 'float']=None, const_comps: 'list'=None): + def __init__(self, id=None, name=None, lower_bound: [int, float]=None, + upper_bound: [int, float]=None, const_comps: list=None): Object.__init__(self, id, name) self._model = None @@ -68,7 +35,8 @@ def __init__(self, id=None, name=None, lower_bound: ['int', 'float']=None, self.upper_bound = upper_bound self._constraint_comps = DictList() - self.add_constraint_comps(const_comps) + if const_comps is not None: + self.add_constraint_comps(const_comps) @property def lower_bound(self): @@ -76,8 +44,10 @@ def lower_bound(self): @lower_bound.setter def lower_bound(self, value): - if not isinstance(value, int) or \ - not isinstance(value, float): + if value is None: + self._lower_bound = value + elif not (isinstance(value, int) or + isinstance(value, float)): raise TypeError("The 'lower_bound' must be of " "type 'number' (int, float):" " {}".format(value)) @@ -90,8 +60,10 @@ def upper_bound(self): @upper_bound.setter def upper_bound(self, value): - if not isinstance(value, int) or \ - not isinstance(value, float): + if value is None: + self._upper_bound = value + elif not (isinstance(value, int) or + isinstance(value, float)): raise TypeError("The 'upper_bound' must be of " "type 'number' (int, float):" " {}".format(value)) @@ -103,8 +75,14 @@ def constraint_comps(self): return self._constraint_comps def add_constraint_comps(self, value): - # COBRApy doesn't support parameters. So constraints - # present on parameter will not be added + """Adds a UserDefinedConstraintComponent in this constraint + + Parameters + ---------- + value: UserDefinedConstraintComponent + the constraint component to add in the model + + """ if self._model is not None: raise ValueError("The constraint has already been " "added to model. Can't add more " @@ -125,14 +103,17 @@ def add_constraint_comps(self, value): "type 'UserDefinedConstraintComponents'" ": {}".format(item)) - # FIXME: what to do with non-constant parameters - if item.ref_var not in self._model.reactions: - warn("The referenced variable is not present " - "inside this model's reaction list: " - "{}".format(item.ref_var)) self.constraint_comps.append(item) def remove_constraint_comps(self, value): + """Removes a UserDefinedConstraintComponent from this constraint + + Parameters + ---------- + value: UserDefinedConstraintComponent + the constraint component to br removed + + """ if self._model is not None: raise ValueError("The constraint has already been " "added to model. Can't remove any " @@ -156,6 +137,23 @@ def remove_constraint_comps(self, value): class UserDefinedConstraintComponents(Object): + """Class representation of components of a user-defined + contraint. + + Parameters + ---------- + id: str + An identifier for the chemical species + name : string + A human readable name. + ref_var: str + the id of variable referenced by this components + coefficient: int, float + coefficient of the variable in constraint expression + variable_type: str + exponent of the variable in constraint expression + + """ variable_types = ('linear', 'quadratic') @@ -188,8 +186,10 @@ def coefficient(self): @coefficient.setter def coefficient(self, value): - if not isinstance(value, int) or \ - not isinstance(value, float): + if value is None: + self._coefficient = value + elif not (isinstance(value, int) or + isinstance(value, float)): raise TypeError("The 'coefficient' must be of " "type 'number' (int, float):" " {}".format(value)) diff --git a/cobra/io/dict.py b/cobra/io/dict.py index 77cc0e6ef..5bc99f2cc 100644 --- a/cobra/io/dict.py +++ b/cobra/io/dict.py @@ -9,7 +9,9 @@ from numpy import bool_, float_ from six import iteritems, string_types -from cobra.core import Gene, Metabolite, Model, Reaction +from cobra.core import (Gene, Metabolite, Model, Reaction, + UserDefinedConstraints, + UserDefinedConstraintComponents) from cobra.core.metadata import MetaData, Notes from cobra.util.solver import set_objective @@ -45,6 +47,22 @@ "annotation": {}, } +_REQUIRED_CONSTRAINT_ATTRIBUTES = ["id", "name", "lower_bound", + "upper_bound", "constraint_comps"] +_ORDERED_OPTIONAL_CONSTRAINT_KEYS = ["notes", "annotation"] +_OPTIONAL_CONSTRAINT_ATTRIBUTES = { + "notes": {}, + "annotation": {}, +} + +_REQUIRED_CONSTRAINT_COMP_ATTRIBUTES = ["id", "name", "ref_var", + "coefficient", "variable_type"] +_ORDERED_OPTIONAL_CONSTRAINT_COMP_KEYS = ["notes", "annotation"] +_OPTIONAL_CONSTRAINT_COMP_ATTRIBUTES = { + "notes": {}, + "annotation": {}, +} + _ORDERED_OPTIONAL_MODEL_KEYS = ["name", "compartments", "notes", "annotation"] _OPTIONAL_MODEL_ATTRIBUTES = { "name": None, @@ -208,6 +226,47 @@ def reaction_from_dict(reaction, model): return new_reaction +def const_comp_to_dict(component): + new_const_comp = OrderedDict() + for key in _REQUIRED_CONSTRAINT_COMP_ATTRIBUTES: + new_const_comp[key] = _fix_type(getattr(component, key)) + _update_optional(component, new_const_comp, + _OPTIONAL_CONSTRAINT_COMP_ATTRIBUTES, + _ORDERED_OPTIONAL_CONSTRAINT_COMP_KEYS) + return new_const_comp + + +def user_defined_const_to_dict(constraint): + new_const = OrderedDict() + for key in _REQUIRED_CONSTRAINT_ATTRIBUTES: + if key != "constraint_comps": + new_const[key] = _fix_type(getattr(constraint, key)) + continue + new_const["constraint_comps"] = list(map(const_comp_to_dict, + constraint.constraint_comps)) + _update_optional(constraint, new_const, _OPTIONAL_CONSTRAINT_ATTRIBUTES, + _ORDERED_OPTIONAL_CONSTRAINT_KEYS) + return new_const + + +def user_defined_const_from_dict(constraint): + new_user_defined_const = UserDefinedConstraints() + for k, v in iteritems(constraint): + if k == "constraint_comps": + for comp in v: + new_comp = UserDefinedConstraintComponents(**comp) + new_user_defined_const.add_constraint_comps([new_comp]) + elif k == "annotation": + value = _extract_annotation(v) + setattr(new_user_defined_const, k, value) + elif k == "notes": + notes_data = Notes(v) + setattr(new_user_defined_const, k, notes_data) + else: + setattr(new_user_defined_const, k, v) + return new_user_defined_const + + def model_to_dict(model, sort=False): """Convert model to a dict. @@ -235,6 +294,8 @@ def model_to_dict(model, sort=False): obj["metabolites"] = list(map(metabolite_to_dict, model.metabolites)) obj["reactions"] = list(map(reaction_to_dict, model.reactions)) obj["genes"] = list(map(gene_to_dict, model.genes)) + obj["user_defined_constraints"] = list(map(user_defined_const_to_dict, + model.user_defined_const)) obj["id"] = model.id _update_optional(model, obj, _OPTIONAL_MODEL_ATTRIBUTES, _ORDERED_OPTIONAL_MODEL_KEYS) @@ -285,6 +346,10 @@ def model_from_dict(obj): model.reactions.get_by_id(rxn['id']): rxn['objective_coefficient'] for rxn in objective_reactions} set_objective(model, coefficients) + model.add_user_defined_constraints( + [user_defined_const_from_dict(cons) for cons in + obj["user_defined_constraints"]] + ) for k, v in iteritems(obj): if k == "annotation": value = _extract_annotation(v) diff --git a/cobra/test/data/userConstraint.xml b/cobra/test/data/userConstraint.xml new file mode 100644 index 000000000..3a193edc7 --- /dev/null +++ b/cobra/test/data/userConstraint.xml @@ -0,0 +1,126 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/cobra/test/test_flux_analysis/test_user_defined_constraints.py b/cobra/test/test_flux_analysis/test_user_defined_constraints.py new file mode 100644 index 000000000..ac865b45c --- /dev/null +++ b/cobra/test/test_flux_analysis/test_user_defined_constraints.py @@ -0,0 +1,174 @@ +# -*- coding: utf-8 -*- + +""" +Some documentation: + +Reactions: v1; v2; v3; +Stochiometric Contraints (metabolic nework, SBML Reactions): +v1 - v2 = 0 + +UserDefinedConstraints: +v1 + v2 < 2 + +Non-constant parameters (x1: not reactions; ) + +expression =: v1 + v2 + 1.2 x1 < 2 +v1 + v2 + 1.2 x1*x1 < 2 + +-> examples: +-> optimize: (v1, v2, x1); how to access the optimal solution? + +Test Cases: +------------ +1. add user constraint to simple model +A -v1-> B -v2-> C +optimize: v2; bounds v1[0; 10]; v2[0, 5] +optimal value: 5; + +UserConstraint: v1 + v2 <= 4 +optimal value: 2; + +2. only user constraint; +empty cobra model + +x1 <= 2 +maximize: x1 +flux distribution optimal: x1=2 +""" + +from os.path import join + +import pytest + +from cobra.core.model import Model +from cobra.core.user_defined_constraints import ( + UserDefinedConstraintComponents, UserDefinedConstraints) +from cobra.io import load_json_model, read_sbml_model, save_json_model + + +@pytest.fixture(scope="session") +def ex_model(data_directory): + model = read_sbml_model(join(data_directory, "userConstraint.xml")) + return model + + +@pytest.fixture(scope="function") +def cons_model(ex_model): + return ex_model.copy() + + +def test_user_defined_constraints(cons_model): + solution1 = cons_model.optimize() + assert solution1.objective_value == 5.0 + + cons_comp_1 = UserDefinedConstraintComponents("cc1", "comp1", + "v1", 1, "linear") + cons_comp_2 = UserDefinedConstraintComponents("cc2", "comp2", + "v2", 1, "linear") + const_1 = UserDefinedConstraints("c1", "constraint1", + 0, 4, [cons_comp_1, cons_comp_2]) + cons_model.add_user_defined_constraints([const_1]) + solution2 = cons_model.optimize() + assert solution2.objective_value == 2.00 + + +def test_user_defined_constraints_on_single_flux(cons_model): + solution1 = cons_model.optimize() + assert solution1.objective_value == 5.0 + + cons_comp_1 = UserDefinedConstraintComponents("cc2", "comp2", + "v2", 1, "linear") + const_1 = UserDefinedConstraints("c1", "constraint1", 0, 3, [cons_comp_1]) + cons_model.add_user_defined_constraints([const_1]) + solution2 = cons_model.optimize() + assert solution2.objective_value == 3.00 + + +def test_user_defined_constraints_on_single_variable(): + # an empty model + model = Model("model_abc") + cc1 = UserDefinedConstraintComponents("cc1", "comp1", + "new_var", 1, "linear") + c1 = UserDefinedConstraints("c1", "constraint1", 0, 2, [cc1]) + model.add_user_defined_constraints([c1]) + + model.objective = model.variables.new_var + solution = model.optimize() + assert solution.objective_value == 2.00 + + +def test_json_reading_writing(small_model, tmp_path): + cc1 = UserDefinedConstraintComponents("cc1", "comp1", "FBA", 1, "linear") + cc2 = UserDefinedConstraintComponents("cc2", "comp2", "NH4t", -1, "linear") + cc3 = UserDefinedConstraintComponents("cc3", "comp3", + "difference", -1, "linear") + c1 = UserDefinedConstraints("c1", "constraint1", 0, 0, [cc1, cc2, cc3]) + + cc4 = UserDefinedConstraintComponents("cc4", "comp4", "FBA", 1, "linear") + cc5 = UserDefinedConstraintComponents("cc5", "comp5", "NH4t", 1, "linear") + c2 = UserDefinedConstraints("c2", "constraint2", 0, 10, [cc4, cc5]) + small_model.add_user_defined_constraints([c1, c2]) + + path_to_json = join(tmp_path, "userConstraint.json") + save_json_model(small_model, path_to_json) + + model = load_json_model(path_to_json) + assert model.user_defined_const is not None + assert len(model.user_defined_const) == 2 + const_1 = model.user_defined_const[0] + assert const_1.id == "c1" + assert len(const_1.constraint_comps) == 3 + assert const_1.constraint_comps[0].ref_var == "FBA" + + +def test_user_defined_constraints_documented(small_model): + solution1 = small_model.optimize() + assert solution1.objective_value == 0.8739215069684307 + + cc1 = UserDefinedConstraintComponents("cc1", "comp1", "FBA", 1, "linear") + cc2 = UserDefinedConstraintComponents("cc2", "comp2", "NH4t", -1, "linear") + c1 = UserDefinedConstraints("c1", "constraint1", 0, 0, [cc1, cc2]) + small_model.add_user_defined_constraints([c1]) + solution2 = small_model.optimize() + assert solution2.fluxes['FBA'] == 4.662749047738146 + assert solution2.fluxes['NH4t'] == 4.662749047738146 + assert solution2.objective_value == 0.8551109609261563 + + +def test_user_defined_constraints_with_variable_documented(small_model): + solution1 = small_model.optimize() + assert solution1.objective_value == 0.8739215069684307 + + cc1 = UserDefinedConstraintComponents("cc1", "comp1", "FBA", 1, "linear") + cc2 = UserDefinedConstraintComponents("cc2", "comp2", "NH4t", -1, "linear") + cc3 = UserDefinedConstraintComponents("cc3", "comp3", + "difference", -1, "linear") + c1 = UserDefinedConstraints("c1", "constraint1", 0, 0, [cc1, cc2, cc3]) + small_model.add_user_defined_constraints([c1]) + # solution2 = small_model.optimize() + # assert solution2.objective_value == 0.8739215069684302 + + # reaction1 = small_model.reactions[0] + # reaction1.knock_out() + # small_model.optimize() + # assert small_model.solver.variables.difference.primal == -5.234680806802543 + # + # reaction2 = small_model.reactions[1] + # reaction2.knock_out() + # small_model.optimize() + # assert small_model.solver.variables.difference.primal == -5.2346808068025386 + # + # reaction3 = small_model.reactions[2] + # reaction3.knock_out() + # small_model.optimize() + # assert small_model.solver.variables.difference.primal == -5.234680806802525 + # + # reaction4 = small_model.reactions[3] + # reaction4.knock_out() + # small_model.optimize() + # assert small_model.solver.variables.difference.primal == -1.8644444444444337 + # + # reaction5 = small_model.reactions[4] + # reaction5.knock_out() + # small_model.optimize() + # assert small_model.solver.variables.difference.primal == -1.8644444444444466 From 303934440f0ae63ab16672a05efc0868aafed06f Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Thu, 23 Jul 2020 20:47:43 +0530 Subject: [PATCH 38/76] modified tests --- cobra/core/model.py | 26 ++++++- .../test_user_defined_constraints.py | 77 ++++++++++--------- 2 files changed, 65 insertions(+), 38 deletions(-) diff --git a/cobra/core/model.py b/cobra/core/model.py index 18beb4a7b..a14f4fe86 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -64,6 +64,8 @@ class Model(Object): groups : DictList A DictList where the key is the group identifier and the value a Group + user_defined_const : UserDefinedConstraints + A Dictlist to store UserDefinedConstraints solution : Solution The last obtained solution from optimizing the model. @@ -388,7 +390,7 @@ def copy(self): if attr not in do_not_copy_by_ref: new_group.__dict__[attr] = copy(value) new_group._model = new - new_group.annotation = group.annotation + new_group.annotation = deepcopy(group.annotation) new.groups.append(new_group) for group in self.groups: new_group = new.groups.get_by_id(group.id) @@ -411,6 +413,28 @@ def copy(self): new_objects.append(new_object) new_group.add_members(new_objects) + new.user_defined_const = DictList() + do_not_copy_by_ref = {"_model", "_constraint_comps", "_annotation"} + for const in self.user_defined_const: + new_user_defined_const = const.__class__() + + for attr, value in iteritems(const.__dict__): + if attr not in do_not_copy_by_ref: + new_user_defined_const.__dict__[attr] = copy(value) + new_user_defined_const._model = new + new_user_defined_const.annotation = deepcopy(const.annotation) + + do_not_copy_by_ref = {"_annotation"} + for const_comp in const.constraint_comps: + new_const_comp = const_comp.__class__() + for attr, value in iteritems(const_comp.__dict__): + if attr not in do_not_copy_by_ref: + new_const_comp.__dict__[attr] = copy(value) + new_const_comp.annotation = deepcopy(const_comp.annotation) + new_user_defined_const.add_constraint_comps([new_const_comp]) + + new.user_defined_const.append(new_user_defined_const) + try: new._solver = deepcopy(self.solver) # Cplex has an issue with deep copies diff --git a/cobra/test/test_flux_analysis/test_user_defined_constraints.py b/cobra/test/test_flux_analysis/test_user_defined_constraints.py index ac865b45c..9d56d47cb 100644 --- a/cobra/test/test_flux_analysis/test_user_defined_constraints.py +++ b/cobra/test/test_flux_analysis/test_user_defined_constraints.py @@ -46,18 +46,18 @@ from cobra.io import load_json_model, read_sbml_model, save_json_model -@pytest.fixture(scope="session") def ex_model(data_directory): model = read_sbml_model(join(data_directory, "userConstraint.xml")) return model -@pytest.fixture(scope="function") -def cons_model(ex_model): - return ex_model.copy() +def textbook_model(data_directory): + model = read_sbml_model(join(data_directory, "textbook.xml.gz")) + return model -def test_user_defined_constraints(cons_model): +def test_user_defined_constraints(data_directory): + cons_model = ex_model(data_directory) solution1 = cons_model.optimize() assert solution1.objective_value == 5.0 @@ -72,7 +72,8 @@ def test_user_defined_constraints(cons_model): assert solution2.objective_value == 2.00 -def test_user_defined_constraints_on_single_flux(cons_model): +def test_user_defined_constraints_on_single_flux(data_directory): + cons_model = ex_model(data_directory) solution1 = cons_model.optimize() assert solution1.objective_value == 5.0 @@ -121,7 +122,8 @@ def test_json_reading_writing(small_model, tmp_path): assert const_1.constraint_comps[0].ref_var == "FBA" -def test_user_defined_constraints_documented(small_model): +def test_user_defined_constraints_documented(data_directory): + small_model = textbook_model(data_directory) solution1 = small_model.optimize() assert solution1.objective_value == 0.8739215069684307 @@ -135,40 +137,41 @@ def test_user_defined_constraints_documented(small_model): assert solution2.objective_value == 0.8551109609261563 -def test_user_defined_constraints_with_variable_documented(small_model): +def test_user_defined_constraints_with_variable_documented(data_directory): + small_model = textbook_model(data_directory) solution1 = small_model.optimize() assert solution1.objective_value == 0.8739215069684307 - cc1 = UserDefinedConstraintComponents("cc1", "comp1", "FBA", 1, "linear") - cc2 = UserDefinedConstraintComponents("cc2", "comp2", "NH4t", -1, "linear") + cc1 = UserDefinedConstraintComponents("cc1", "comp1", "EX_glc__D_e", 1, "linear") + cc2 = UserDefinedConstraintComponents("cc2", "comp2", "EX_nh4_e", -1, "linear") cc3 = UserDefinedConstraintComponents("cc3", "comp3", "difference", -1, "linear") c1 = UserDefinedConstraints("c1", "constraint1", 0, 0, [cc1, cc2, cc3]) small_model.add_user_defined_constraints([c1]) - # solution2 = small_model.optimize() - # assert solution2.objective_value == 0.8739215069684302 - - # reaction1 = small_model.reactions[0] - # reaction1.knock_out() - # small_model.optimize() - # assert small_model.solver.variables.difference.primal == -5.234680806802543 - # - # reaction2 = small_model.reactions[1] - # reaction2.knock_out() - # small_model.optimize() - # assert small_model.solver.variables.difference.primal == -5.2346808068025386 - # - # reaction3 = small_model.reactions[2] - # reaction3.knock_out() - # small_model.optimize() - # assert small_model.solver.variables.difference.primal == -5.234680806802525 - # - # reaction4 = small_model.reactions[3] - # reaction4.knock_out() - # small_model.optimize() - # assert small_model.solver.variables.difference.primal == -1.8644444444444337 - # - # reaction5 = small_model.reactions[4] - # reaction5.knock_out() - # small_model.optimize() - # assert small_model.solver.variables.difference.primal == -1.8644444444444466 + solution2 = small_model.optimize() + assert solution2.objective_value == 0.8739215069684302 + + reaction1 = small_model.reactions[0] + reaction1.knock_out() + small_model.optimize() + assert small_model.solver.variables.difference.primal == -5.234680806802545 + + reaction2 = small_model.reactions[1] + reaction2.knock_out() + small_model.optimize() + assert small_model.solver.variables.difference.primal == -5.234680806802545 + + reaction3 = small_model.reactions[2] + reaction3.knock_out() + small_model.optimize() + assert small_model.solver.variables.difference.primal == -5.234680806802545 + + reaction4 = small_model.reactions[3] + reaction4.knock_out() + small_model.optimize() + assert small_model.solver.variables.difference.primal == -1.864444444444441 + + reaction5 = small_model.reactions[4] + reaction5.knock_out() + small_model.optimize() + assert small_model.solver.variables.difference.primal == -1.864444444444441 From d5dedc913b541f580d4077a1dd4b5e51b12ee1d6 Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Sun, 26 Jul 2020 17:55:32 +0530 Subject: [PATCH 39/76] small modifications --- cobra/core/__init__.py | 2 +- cobra/core/model.py | 20 +++--- cobra/core/user_defined_constraints.py | 38 +++++------ cobra/io/dict.py | 8 +-- .../test_user_defined_constraints.py | 66 +++++++++---------- 5 files changed, 66 insertions(+), 68 deletions(-) diff --git a/cobra/core/__init__.py b/cobra/core/__init__.py index afb4f8089..4e8908309 100644 --- a/cobra/core/__init__.py +++ b/cobra/core/__init__.py @@ -15,4 +15,4 @@ from cobra.core.species import Species from cobra.core.summary import MetaboliteSummary, ReactionSummary, Summary from cobra.core.user_defined_constraints import ( - UserDefinedConstraintComponents, UserDefinedConstraints) + ConstraintComponent, UserDefinedConstraint) diff --git a/cobra/core/model.py b/cobra/core/model.py index a14f4fe86..f8e20c640 100644 --- a/cobra/core/model.py +++ b/cobra/core/model.py @@ -23,7 +23,7 @@ from cobra.core.object import Object from cobra.core.reaction import Reaction from cobra.core.solution import get_solution -from cobra.core.user_defined_constraints import UserDefinedConstraints +from cobra.core.user_defined_constraints import UserDefinedConstraint from cobra.exceptions import SolverNotFound from cobra.medium import ( find_boundary_types, find_external_compartment, sbo_terms) @@ -64,7 +64,7 @@ class Model(Object): groups : DictList A DictList where the key is the group identifier and the value a Group - user_defined_const : UserDefinedConstraints + user_defined_const : UserDefinedConstraint A Dictlist to store UserDefinedConstraints solution : Solution The last obtained solution from optimizing the model. @@ -329,7 +329,7 @@ def copy(self): """ new = self.__class__() do_not_copy_by_ref = {"metabolites", "reactions", "genes", "notes", - "_annotation", "groups"} + "_annotation", "user_defined_const", "groups"} for attr in self.__dict__: if attr not in do_not_copy_by_ref: new.__dict__[attr] = self.__dict__[attr] @@ -904,7 +904,7 @@ def add_user_defined_constraints(self, constraints): if not isinstance(constraints, list): # if single UserDefinedConstraints, convert to a list - if isinstance(constraints, UserDefinedConstraints): + if isinstance(constraints, UserDefinedConstraint): warn("The constraints passed must be inside a list: " "{}".format(constraints)) constraints = [constraints] @@ -913,7 +913,7 @@ def add_user_defined_constraints(self, constraints): " a list: {}".format(constraints)) for constraint in constraints: - if not isinstance(constraint, UserDefinedConstraints): + if not isinstance(constraint, UserDefinedConstraint): raise TypeError("The user defined constraints passed must " "be of type 'UserDefinedConstraints': " "{}".format(constraint)) @@ -940,11 +940,11 @@ def add_user_defined_constraints(self, constraints): # checks if the reference variable is a rxn flux # or variable - if item.ref_var in self.reactions: - rxn = self.reactions.get_by_id(item.ref_var) + if item.variable in self.reactions: + rxn = self.reactions.get_by_id(item.variable) var_to_add = rxn.flux_expression else: - var_to_add = self.problem.Variable(item.ref_var) + var_to_add = self.problem.Variable(item.variable) if var_to_add not in self.variables: list_of_var_cons.append(var_to_add) @@ -972,7 +972,7 @@ def remove_user_defined_constraints(self, constraints): """ if not isinstance(constraints, list): # if single UserDefinedConstraints, convert to a list - if isinstance(constraints, UserDefinedConstraints): + if isinstance(constraints, UserDefinedConstraint): warn("The constraints passed must be inside a list: " "{}".format(constraints)) constraints = [constraints] @@ -981,7 +981,7 @@ def remove_user_defined_constraints(self, constraints): " a list: {}".format(constraints)) for constraint in constraints: - if not isinstance(constraint, UserDefinedConstraints): + if not isinstance(constraint, UserDefinedConstraint): raise TypeError("The user defined constraints passed must " "be of type 'UserDefinedConstraints': " "{}".format(constraint)) diff --git a/cobra/core/user_defined_constraints.py b/cobra/core/user_defined_constraints.py index 0f249b50c..75e576c39 100644 --- a/cobra/core/user_defined_constraints.py +++ b/cobra/core/user_defined_constraints.py @@ -6,7 +6,7 @@ from cobra.core.object import Object -class UserDefinedConstraints(Object): +class UserDefinedConstraint(Object): """Class representation of constraints defined by user. @@ -79,7 +79,7 @@ def add_constraint_comps(self, value): Parameters ---------- - value: UserDefinedConstraintComponent + value: ConstraintComponent the constraint component to add in the model """ @@ -89,7 +89,7 @@ def add_constraint_comps(self, value): "constraint components".format(value)) if not isinstance(value, list): - if isinstance(value, UserDefinedConstraintComponents): + if isinstance(value, ConstraintComponent): warn("Pass the Constraint Components inside a " "list: {}".format(value)) value = [value] @@ -98,7 +98,7 @@ def add_constraint_comps(self, value): "inside a list: {}".format(value)) for item in value: - if not isinstance(item, UserDefinedConstraintComponents): + if not isinstance(item, ConstraintComponent): raise TypeError("The constraint component should be of " "type 'UserDefinedConstraintComponents'" ": {}".format(item)) @@ -110,7 +110,7 @@ def remove_constraint_comps(self, value): Parameters ---------- - value: UserDefinedConstraintComponent + value: ConstraintComponent the constraint component to br removed """ @@ -120,7 +120,7 @@ def remove_constraint_comps(self, value): "constraint components".format(value)) if not isinstance(value, list): - if isinstance(value, UserDefinedConstraintComponents): + if isinstance(value, ConstraintComponent): warn("Pass the Constraint Components inside a " "list: {}".format(value)) value = [value] @@ -129,16 +129,16 @@ def remove_constraint_comps(self, value): "inside a list: {}".format(value)) for item in value: - if not isinstance(item, UserDefinedConstraintComponents): + if not isinstance(item, ConstraintComponent): raise TypeError("The constraint component should be of " "type 'UserDefinedConstraintComponents'" ": {}".format(item)) self.constraint_comps.remove(item) -class UserDefinedConstraintComponents(Object): - """Class representation of components of a user-defined - contraint. +class ConstraintComponent(Object): + """Class representation of component of a user-defined + constraint. Parameters ---------- @@ -146,8 +146,8 @@ class UserDefinedConstraintComponents(Object): An identifier for the chemical species name : string A human readable name. - ref_var: str - the id of variable referenced by this components + variable: str + the id of variable referenced by this component coefficient: int, float coefficient of the variable in constraint expression variable_type: str @@ -157,22 +157,22 @@ class UserDefinedConstraintComponents(Object): variable_types = ('linear', 'quadratic') - def __init__(self, id=None, name=None, ref_var=None, - coefficient=None, variable_type=None): - Object.__init__(self, id, name) + def __init__(self, id=None, name=None, variable=None, + coefficient=1.0, variable_type='linear'): + Object.__init__(self, id=id, name=name) self._ref_var = None self._coefficient = None self._variable_type = None - self.ref_var = ref_var + self.variable = variable self.coefficient = coefficient self.variable_type = variable_type @property - def ref_var(self): + def variable(self): return self._ref_var - @ref_var.setter - def ref_var(self, value): + @variable.setter + def variable(self, value): if not isinstance(value, str): raise TypeError("The 'ref_var' have to be an " "COBRA object id and must be of" diff --git a/cobra/io/dict.py b/cobra/io/dict.py index 5bc99f2cc..dca9d4c70 100644 --- a/cobra/io/dict.py +++ b/cobra/io/dict.py @@ -10,8 +10,8 @@ from six import iteritems, string_types from cobra.core import (Gene, Metabolite, Model, Reaction, - UserDefinedConstraints, - UserDefinedConstraintComponents) + UserDefinedConstraint, + ConstraintComponent) from cobra.core.metadata import MetaData, Notes from cobra.util.solver import set_objective @@ -250,11 +250,11 @@ def user_defined_const_to_dict(constraint): def user_defined_const_from_dict(constraint): - new_user_defined_const = UserDefinedConstraints() + new_user_defined_const = UserDefinedConstraint() for k, v in iteritems(constraint): if k == "constraint_comps": for comp in v: - new_comp = UserDefinedConstraintComponents(**comp) + new_comp = ConstraintComponent(**comp) new_user_defined_const.add_constraint_comps([new_comp]) elif k == "annotation": value = _extract_annotation(v) diff --git a/cobra/test/test_flux_analysis/test_user_defined_constraints.py b/cobra/test/test_flux_analysis/test_user_defined_constraints.py index 9d56d47cb..54c78d2b7 100644 --- a/cobra/test/test_flux_analysis/test_user_defined_constraints.py +++ b/cobra/test/test_flux_analysis/test_user_defined_constraints.py @@ -42,7 +42,7 @@ from cobra.core.model import Model from cobra.core.user_defined_constraints import ( - UserDefinedConstraintComponents, UserDefinedConstraints) + ConstraintComponent, UserDefinedConstraint) from cobra.io import load_json_model, read_sbml_model, save_json_model @@ -59,17 +59,15 @@ def textbook_model(data_directory): def test_user_defined_constraints(data_directory): cons_model = ex_model(data_directory) solution1 = cons_model.optimize() - assert solution1.objective_value == 5.0 + assert solution1.objective_value == pytest.approx(5.0) - cons_comp_1 = UserDefinedConstraintComponents("cc1", "comp1", - "v1", 1, "linear") - cons_comp_2 = UserDefinedConstraintComponents("cc2", "comp2", - "v2", 1, "linear") - const_1 = UserDefinedConstraints("c1", "constraint1", - 0, 4, [cons_comp_1, cons_comp_2]) + cons_comp_1 = ConstraintComponent(variable="v1") + cons_comp_2 = ConstraintComponent(variable="v2") + const_1 = UserDefinedConstraint(id="c1", name="constraint1", + lower_bound=0, upper_bound=4, const_comps=[cons_comp_1, cons_comp_2]) cons_model.add_user_defined_constraints([const_1]) solution2 = cons_model.optimize() - assert solution2.objective_value == 2.00 + assert solution2.objective_value == pytest.approx(2.00) def test_user_defined_constraints_on_single_flux(data_directory): @@ -77,9 +75,9 @@ def test_user_defined_constraints_on_single_flux(data_directory): solution1 = cons_model.optimize() assert solution1.objective_value == 5.0 - cons_comp_1 = UserDefinedConstraintComponents("cc2", "comp2", + cons_comp_1 = ConstraintComponent("cc2", "comp2", "v2", 1, "linear") - const_1 = UserDefinedConstraints("c1", "constraint1", 0, 3, [cons_comp_1]) + const_1 = UserDefinedConstraint("c1", "constraint1", 0, 3, [cons_comp_1]) cons_model.add_user_defined_constraints([const_1]) solution2 = cons_model.optimize() assert solution2.objective_value == 3.00 @@ -88,26 +86,26 @@ def test_user_defined_constraints_on_single_flux(data_directory): def test_user_defined_constraints_on_single_variable(): # an empty model model = Model("model_abc") - cc1 = UserDefinedConstraintComponents("cc1", "comp1", - "new_var", 1, "linear") - c1 = UserDefinedConstraints("c1", "constraint1", 0, 2, [cc1]) + cc1 = ConstraintComponent(id="cc1", name="comp1", + variable="new_var", coefficient=1, variable_type="linear") + c1 = UserDefinedConstraint("c1", "constraint1", 0, 2, [cc1]) model.add_user_defined_constraints([c1]) model.objective = model.variables.new_var solution = model.optimize() - assert solution.objective_value == 2.00 + assert solution.objective_value == pytest.approx(2.00) def test_json_reading_writing(small_model, tmp_path): - cc1 = UserDefinedConstraintComponents("cc1", "comp1", "FBA", 1, "linear") - cc2 = UserDefinedConstraintComponents("cc2", "comp2", "NH4t", -1, "linear") - cc3 = UserDefinedConstraintComponents("cc3", "comp3", + cc1 = ConstraintComponent("cc1", "comp1", "FBA", 1, "linear") + cc2 = ConstraintComponent("cc2", "comp2", "NH4t", -1, "linear") + cc3 = ConstraintComponent("cc3", "comp3", "difference", -1, "linear") - c1 = UserDefinedConstraints("c1", "constraint1", 0, 0, [cc1, cc2, cc3]) + c1 = UserDefinedConstraint("c1", "constraint1", 0, 0, [cc1, cc2, cc3]) - cc4 = UserDefinedConstraintComponents("cc4", "comp4", "FBA", 1, "linear") - cc5 = UserDefinedConstraintComponents("cc5", "comp5", "NH4t", 1, "linear") - c2 = UserDefinedConstraints("c2", "constraint2", 0, 10, [cc4, cc5]) + cc4 = ConstraintComponent("cc4", "comp4", "FBA", 1, "linear") + cc5 = ConstraintComponent("cc5", "comp5", "NH4t", 1, "linear") + c2 = UserDefinedConstraint("c2", "constraint2", 0, 10, [cc4, cc5]) small_model.add_user_defined_constraints([c1, c2]) path_to_json = join(tmp_path, "userConstraint.json") @@ -119,22 +117,22 @@ def test_json_reading_writing(small_model, tmp_path): const_1 = model.user_defined_const[0] assert const_1.id == "c1" assert len(const_1.constraint_comps) == 3 - assert const_1.constraint_comps[0].ref_var == "FBA" + assert const_1.constraint_comps[0].variable == "FBA" def test_user_defined_constraints_documented(data_directory): small_model = textbook_model(data_directory) solution1 = small_model.optimize() - assert solution1.objective_value == 0.8739215069684307 + assert solution1.objective_value == pytest.approx(0.8739215069684307) - cc1 = UserDefinedConstraintComponents("cc1", "comp1", "FBA", 1, "linear") - cc2 = UserDefinedConstraintComponents("cc2", "comp2", "NH4t", -1, "linear") - c1 = UserDefinedConstraints("c1", "constraint1", 0, 0, [cc1, cc2]) + cc1 = ConstraintComponent("cc1", "comp1", "FBA", 1, "linear") + cc2 = ConstraintComponent("cc2", "comp2", "NH4t", -1, "linear") + c1 = UserDefinedConstraint("c1", "constraint1", 0, 0, [cc1, cc2]) small_model.add_user_defined_constraints([c1]) solution2 = small_model.optimize() - assert solution2.fluxes['FBA'] == 4.662749047738146 - assert solution2.fluxes['NH4t'] == 4.662749047738146 - assert solution2.objective_value == 0.8551109609261563 + assert solution2.fluxes['FBA'] == pytest.approx(4.662749047738146) + assert solution2.fluxes['NH4t'] == pytest.approx(4.662749047738146) + assert solution2.objective_value == pytest.approx(0.8551109609261563) def test_user_defined_constraints_with_variable_documented(data_directory): @@ -142,11 +140,11 @@ def test_user_defined_constraints_with_variable_documented(data_directory): solution1 = small_model.optimize() assert solution1.objective_value == 0.8739215069684307 - cc1 = UserDefinedConstraintComponents("cc1", "comp1", "EX_glc__D_e", 1, "linear") - cc2 = UserDefinedConstraintComponents("cc2", "comp2", "EX_nh4_e", -1, "linear") - cc3 = UserDefinedConstraintComponents("cc3", "comp3", + cc1 = ConstraintComponent("cc1", "comp1", "EX_glc__D_e", 1, "linear") + cc2 = ConstraintComponent("cc2", "comp2", "EX_nh4_e", -1, "linear") + cc3 = ConstraintComponent("cc3", "comp3", "difference", -1, "linear") - c1 = UserDefinedConstraints("c1", "constraint1", 0, 0, [cc1, cc2, cc3]) + c1 = UserDefinedConstraint("c1", "constraint1", 0, 0, [cc1, cc2, cc3]) small_model.add_user_defined_constraints([c1]) solution2 = small_model.optimize() assert solution2.objective_value == 0.8739215069684302 From f839755df4f6a0afd8adaa6dbe8d32eab4220a1d Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Sun, 26 Jul 2020 19:25:15 +0530 Subject: [PATCH 40/76] moved cobra directory to src directory --- .gitignore | 2 +- src/__init__.py | 0 {cobra => src/cobra}/__init__.py | 0 {cobra => src/cobra}/clean.sh | 0 {cobra => src/cobra}/core/__init__.py | 0 {cobra => src/cobra}/core/configuration.py | 0 {cobra => src/cobra}/core/dictlist.py | 0 {cobra => src/cobra}/core/formula.py | 0 {cobra => src/cobra}/core/gene.py | 0 {cobra => src/cobra}/core/group.py | 0 {cobra => src/cobra}/core/metabolite.py | 0 {cobra => src/cobra}/core/metadata/__init__.py | 0 {cobra => src/cobra}/core/metadata/cvterm.py | 0 {cobra => src/cobra}/core/metadata/history.py | 0 {cobra => src/cobra}/core/metadata/keyvaluepair.py | 0 {cobra => src/cobra}/core/metadata/metadata.py | 0 {cobra => src/cobra}/core/metadata/notes.py | 0 {cobra => src/cobra}/core/model.py | 0 {cobra => src/cobra}/core/object.py | 0 {cobra => src/cobra}/core/reaction.py | 0 {cobra => src/cobra}/core/singleton.py | 0 {cobra => src/cobra}/core/solution.py | 0 {cobra => src/cobra}/core/species.py | 0 {cobra => src/cobra}/core/summary/__init__.py | 0 .../cobra}/core/summary/metabolite_summary.py | 0 {cobra => src/cobra}/core/summary/model_summary.py | 0 .../cobra}/core/summary/reaction_summary.py | 0 {cobra => src/cobra}/core/summary/summary.py | 0 .../cobra}/core/user_defined_constraints.py | 0 {cobra => src/cobra}/exceptions.py | 0 {cobra => src/cobra}/flux_analysis/__init__.py | 5 +---- {cobra => src/cobra}/flux_analysis/deletion.py | 0 {cobra => src/cobra}/flux_analysis/fastcc.py | 0 {cobra => src/cobra}/flux_analysis/gapfilling.py | 0 {cobra => src/cobra}/flux_analysis/geometric.py | 0 {cobra => src/cobra}/flux_analysis/helpers.py | 0 {cobra => src/cobra}/flux_analysis/loopless.py | 0 {cobra => src/cobra}/flux_analysis/moma.py | 0 {cobra => src/cobra}/flux_analysis/parsimonious.py | 0 .../cobra}/flux_analysis/phenotype_phase_plane.py | 0 {cobra => src/cobra}/flux_analysis/reaction.py | 0 {cobra => src/cobra}/flux_analysis/room.py | 0 {cobra => src/cobra}/flux_analysis/variability.py | 2 +- {cobra => src/cobra}/io/__init__.py | 0 {cobra => src/cobra}/io/dict.py | 0 {cobra => src/cobra}/io/json.py | 0 {cobra => src/cobra}/io/mat.py | 0 {cobra => src/cobra}/io/sbml.py | 0 {cobra => src/cobra}/io/yaml.py | 0 {cobra => src/cobra}/manipulation/__init__.py | 0 {cobra => src/cobra}/manipulation/annotate.py | 0 {cobra => src/cobra}/manipulation/delete.py | 0 {cobra => src/cobra}/manipulation/modify.py | 0 {cobra => src/cobra}/manipulation/validate.py | 0 {cobra => src/cobra}/medium/__init__.py | 0 {cobra => src/cobra}/medium/annotations.py | 0 {cobra => src/cobra}/medium/boundary_types.py | 0 {cobra => src/cobra}/medium/minimal_medium.py | 0 {cobra => src/cobra}/sampling/__init__.py | 0 {cobra => src/cobra}/sampling/achr.py | 0 {cobra => src/cobra}/sampling/hr_sampler.py | 0 {cobra => src/cobra}/sampling/optgp.py | 0 {cobra => src/cobra}/sampling/sampling.py | 0 {cobra => src/cobra}/test/__init__.py | 0 {cobra => src/cobra}/test/conftest.py | 0 src/cobra/test/data/__init__.py | 0 {cobra => src/cobra}/test/data/annotation.xml | 0 .../cobra}/test/data/cvterms_alternative.json | 0 {cobra => src/cobra}/test/data/cvterms_nested.json | 0 {cobra => src/cobra}/test/data/e_coli_core.xml | 0 .../cobra}/test/data/e_coli_core_for_annotation.xml | 0 {cobra => src/cobra}/test/data/example_notes.xml | 0 {cobra => src/cobra}/test/data/fbc_ex1.xml | 0 {cobra => src/cobra}/test/data/fbc_ex2.xml | 0 {cobra => src/cobra}/test/data/iJO1366.pickle | Bin {cobra => src/cobra}/test/data/iJO1366.xml.gz | Bin {cobra => src/cobra}/test/data/invalid0.xml | 0 {cobra => src/cobra}/test/data/invalid1.xml | 0 {cobra => src/cobra}/test/data/invalid2.xml | 0 .../cobra}/test/data/invalid_annotation_format.json | 0 {cobra => src/cobra}/test/data/mini.json | 0 {cobra => src/cobra}/test/data/mini.mat | Bin {cobra => src/cobra}/test/data/mini.pickle | Bin {cobra => src/cobra}/test/data/mini.yml | 0 {cobra => src/cobra}/test/data/mini_cobra.xml | 0 {cobra => src/cobra}/test/data/mini_fbc1.xml | 0 {cobra => src/cobra}/test/data/mini_fbc2.xml | 0 {cobra => src/cobra}/test/data/mini_fbc2.xml.bz2 | Bin {cobra => src/cobra}/test/data/mini_fbc2.xml.gz | Bin {cobra => src/cobra}/test/data/raven.mat | Bin {cobra => src/cobra}/test/data/raven.pickle | Bin {cobra => src/cobra}/test/data/salmonella.genes | 0 {cobra => src/cobra}/test/data/salmonella.media | 0 {cobra => src/cobra}/test/data/salmonella.pickle | Bin {cobra => src/cobra}/test/data/salmonella.xml | 0 {cobra => src/cobra}/test/data/textbook.xml.gz | Bin {cobra => src/cobra}/test/data/textbook_fva.json | 0 .../cobra}/test/data/textbook_pfba_fva.json | 0 .../cobra}/test/data/textbook_solution.pickle | Bin {cobra => src/cobra}/test/data/update_pickles.py | 0 {cobra => src/cobra}/test/data/userConstraint.xml | 0 .../cobra}/test/data/valid_annotation_format.json | 0 .../cobra}/test/data/valid_annotation_output.xml | 0 {cobra => src/cobra}/test/data/validation.xml | 0 {cobra => src/cobra}/test/test_core/__init__.py | 0 {cobra => src/cobra}/test/test_core/conftest.py | 0 .../cobra}/test/test_core/test_configuration.py | 0 .../cobra}/test/test_core/test_core_reaction.py | 0 .../cobra}/test/test_core/test_dictlist.py | 0 {cobra => src/cobra}/test/test_core/test_gene.py | 0 {cobra => src/cobra}/test/test_core/test_group.py | 0 .../cobra}/test/test_core/test_metabolite.py | 0 .../cobra}/test/test_core/test_metadata/__init__.py | 0 .../test/test_core/test_metadata/test_history.py | 0 .../test_core/test_metadata/test_keyvaluepair.py | 0 .../test/test_core/test_metadata/test_metadata.py | 0 .../test/test_core/test_metadata/test_notes.py | 0 {cobra => src/cobra}/test/test_core/test_model.py | 0 .../cobra}/test/test_core/test_solution.py | 0 .../cobra}/test/test_core/test_summary/__init__.py | 0 .../test_summary/test_metabolite_summary.py | 0 .../test_core/test_summary/test_model_summary.py | 0 .../test_core/test_summary/test_reaction_summary.py | 0 src/cobra/test/test_flux_analysis/__init__.py | 0 .../cobra}/test/test_flux_analysis/conftest.py | 0 .../cobra}/test/test_flux_analysis/test_deletion.py | 2 +- .../cobra}/test/test_flux_analysis/test_fastcc.py | 0 .../test/test_flux_analysis/test_gapfilling.py | 0 .../test/test_flux_analysis/test_geometric.py | 0 .../cobra}/test/test_flux_analysis/test_loopless.py | 0 .../cobra}/test/test_flux_analysis/test_moma.py | 0 .../test/test_flux_analysis/test_parsimonious.py | 0 .../test_phenotype_phase_plane.py | 0 .../cobra}/test/test_flux_analysis/test_reaction.py | 0 .../cobra}/test/test_flux_analysis/test_room.py | 0 .../test_user_defined_constraints.py | 0 .../test/test_flux_analysis/test_variability.py | 0 {cobra => src/cobra}/test/test_io/__init__.py | 0 {cobra => src/cobra}/test/test_io/conftest.py | 0 .../cobra}/test/test_io/test_annotation.py | 0 .../cobra}/test/test_io/test_annotation_format.py | 0 {cobra => src/cobra}/test/test_io/test_io_order.py | 0 {cobra => src/cobra}/test/test_io/test_json.py | 0 {cobra => src/cobra}/test/test_io/test_mat.py | 0 {cobra => src/cobra}/test/test_io/test_pickle.py | 0 {cobra => src/cobra}/test/test_io/test_sbml.py | 0 {cobra => src/cobra}/test/test_io/test_yaml.py | 0 {cobra => src/cobra}/test/test_manipulation.py | 0 {cobra => src/cobra}/test/test_medium.py | 0 src/cobra/test/test_sampling/__init__.py | 0 {cobra => src/cobra}/test/test_sampling/conftest.py | 0 .../cobra}/test/test_sampling/test_achr.py | 0 .../cobra}/test/test_sampling/test_optgp.py | 0 .../cobra}/test/test_sampling/test_sampling.py | 0 src/cobra/test/test_util/__init__.py | 0 {cobra => src/cobra}/test/test_util/test_array.py | 0 {cobra => src/cobra}/test/test_util/test_solver.py | 0 {cobra => src/cobra}/test/test_util/test_util.py | 0 {cobra => src/cobra}/util/__init__.py | 0 {cobra => src/cobra}/util/array.py | 0 {cobra => src/cobra}/util/context.py | 0 {cobra => src/cobra}/util/solver.py | 0 {cobra => src/cobra}/util/util.py | 0 163 files changed, 4 insertions(+), 7 deletions(-) create mode 100644 src/__init__.py rename {cobra => 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(100%) rename {cobra => src/cobra}/util/util.py (100%) diff --git a/.gitignore b/.gitignore index e5127bc12..c3c05327d 100644 --- a/.gitignore +++ b/.gitignore @@ -83,7 +83,7 @@ examples/faq.py cobra.egg-info setuptools-*egg setuptools-*.tar.gz -cobra/solvers/cglpk.c +src/cobra/solvers/cglpk.c glpk.h libglpk.a .idea/ diff --git a/src/__init__.py b/src/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/cobra/__init__.py b/src/cobra/__init__.py similarity index 100% rename from cobra/__init__.py rename to src/cobra/__init__.py diff --git a/cobra/clean.sh b/src/cobra/clean.sh similarity index 100% rename from cobra/clean.sh rename to src/cobra/clean.sh diff --git a/cobra/core/__init__.py b/src/cobra/core/__init__.py similarity index 100% rename from cobra/core/__init__.py rename to src/cobra/core/__init__.py diff --git a/cobra/core/configuration.py b/src/cobra/core/configuration.py similarity index 100% rename from cobra/core/configuration.py rename to 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diff --git a/cobra/core/metadata/cvterm.py b/src/cobra/core/metadata/cvterm.py similarity index 100% rename from cobra/core/metadata/cvterm.py rename to src/cobra/core/metadata/cvterm.py diff --git a/cobra/core/metadata/history.py b/src/cobra/core/metadata/history.py similarity index 100% rename from cobra/core/metadata/history.py rename to src/cobra/core/metadata/history.py diff --git a/cobra/core/metadata/keyvaluepair.py b/src/cobra/core/metadata/keyvaluepair.py similarity index 100% rename from cobra/core/metadata/keyvaluepair.py rename to src/cobra/core/metadata/keyvaluepair.py diff --git a/cobra/core/metadata/metadata.py b/src/cobra/core/metadata/metadata.py similarity index 100% rename from cobra/core/metadata/metadata.py rename to src/cobra/core/metadata/metadata.py diff --git a/cobra/core/metadata/notes.py b/src/cobra/core/metadata/notes.py similarity index 100% rename from cobra/core/metadata/notes.py rename to src/cobra/core/metadata/notes.py diff --git a/cobra/core/model.py 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100% rename from cobra/core/summary/__init__.py rename to src/cobra/core/summary/__init__.py diff --git a/cobra/core/summary/metabolite_summary.py b/src/cobra/core/summary/metabolite_summary.py similarity index 100% rename from cobra/core/summary/metabolite_summary.py rename to src/cobra/core/summary/metabolite_summary.py diff --git a/cobra/core/summary/model_summary.py b/src/cobra/core/summary/model_summary.py similarity index 100% rename from cobra/core/summary/model_summary.py rename to src/cobra/core/summary/model_summary.py diff --git a/cobra/core/summary/reaction_summary.py b/src/cobra/core/summary/reaction_summary.py similarity index 100% rename from cobra/core/summary/reaction_summary.py rename to src/cobra/core/summary/reaction_summary.py diff --git a/cobra/core/summary/summary.py b/src/cobra/core/summary/summary.py similarity index 100% rename from cobra/core/summary/summary.py rename to src/cobra/core/summary/summary.py diff --git a/cobra/core/user_defined_constraints.py b/src/cobra/core/user_defined_constraints.py similarity index 100% rename from cobra/core/user_defined_constraints.py rename to src/cobra/core/user_defined_constraints.py diff --git a/cobra/exceptions.py b/src/cobra/exceptions.py similarity index 100% rename from cobra/exceptions.py rename to src/cobra/exceptions.py diff --git a/cobra/flux_analysis/__init__.py b/src/cobra/flux_analysis/__init__.py similarity index 74% rename from cobra/flux_analysis/__init__.py rename to src/cobra/flux_analysis/__init__.py index 27d7bc39a..a1ec84168 100644 --- a/cobra/flux_analysis/__init__.py +++ b/src/cobra/flux_analysis/__init__.py @@ -1,6 +1,6 @@ # -*- coding: utf-8 -*- -from cobra.flux_analysis.deletion import ( +from src.cobra.flux_analysis.deletion import ( double_gene_deletion, double_reaction_deletion, single_gene_deletion, single_reaction_deletion) from cobra.flux_analysis.fastcc import fastcc @@ -9,8 +9,5 @@ from cobra.flux_analysis.loopless import (loopless_solution, add_loopless) from cobra.flux_analysis.moma import add_moma, moma from cobra.flux_analysis.parsimonious import pfba -from cobra.flux_analysis.variability import ( - find_blocked_reactions, find_essential_genes, find_essential_reactions, - flux_variability_analysis) from cobra.flux_analysis.phenotype_phase_plane import production_envelope from cobra.flux_analysis.room import add_room, room diff --git a/cobra/flux_analysis/deletion.py b/src/cobra/flux_analysis/deletion.py similarity index 100% rename from cobra/flux_analysis/deletion.py rename to src/cobra/flux_analysis/deletion.py diff --git a/cobra/flux_analysis/fastcc.py b/src/cobra/flux_analysis/fastcc.py similarity index 100% rename from cobra/flux_analysis/fastcc.py rename to src/cobra/flux_analysis/fastcc.py diff --git a/cobra/flux_analysis/gapfilling.py b/src/cobra/flux_analysis/gapfilling.py similarity index 100% rename from cobra/flux_analysis/gapfilling.py rename to src/cobra/flux_analysis/gapfilling.py diff --git a/cobra/flux_analysis/geometric.py b/src/cobra/flux_analysis/geometric.py similarity index 100% rename from cobra/flux_analysis/geometric.py rename to src/cobra/flux_analysis/geometric.py diff --git a/cobra/flux_analysis/helpers.py b/src/cobra/flux_analysis/helpers.py similarity index 100% rename from cobra/flux_analysis/helpers.py rename to src/cobra/flux_analysis/helpers.py diff --git a/cobra/flux_analysis/loopless.py b/src/cobra/flux_analysis/loopless.py similarity index 100% rename from cobra/flux_analysis/loopless.py rename to src/cobra/flux_analysis/loopless.py diff --git a/cobra/flux_analysis/moma.py b/src/cobra/flux_analysis/moma.py similarity index 100% rename from cobra/flux_analysis/moma.py rename to src/cobra/flux_analysis/moma.py diff --git a/cobra/flux_analysis/parsimonious.py b/src/cobra/flux_analysis/parsimonious.py similarity index 100% rename from cobra/flux_analysis/parsimonious.py rename to src/cobra/flux_analysis/parsimonious.py diff --git a/cobra/flux_analysis/phenotype_phase_plane.py b/src/cobra/flux_analysis/phenotype_phase_plane.py similarity index 100% rename from cobra/flux_analysis/phenotype_phase_plane.py rename to src/cobra/flux_analysis/phenotype_phase_plane.py diff --git a/cobra/flux_analysis/reaction.py b/src/cobra/flux_analysis/reaction.py similarity index 100% rename from cobra/flux_analysis/reaction.py rename to src/cobra/flux_analysis/reaction.py diff --git a/cobra/flux_analysis/room.py b/src/cobra/flux_analysis/room.py similarity index 100% rename from cobra/flux_analysis/room.py rename to src/cobra/flux_analysis/room.py diff --git a/cobra/flux_analysis/variability.py b/src/cobra/flux_analysis/variability.py similarity index 99% rename from cobra/flux_analysis/variability.py rename to src/cobra/flux_analysis/variability.py index d4f42c108..777ee794b 100644 --- a/cobra/flux_analysis/variability.py +++ b/src/cobra/flux_analysis/variability.py @@ -12,7 +12,7 @@ from pandas import DataFrame from cobra.core import Configuration, get_solution -from cobra.flux_analysis.deletion import ( +from src.cobra.flux_analysis.deletion import ( single_gene_deletion, single_reaction_deletion) from cobra.flux_analysis.helpers import normalize_cutoff from cobra.flux_analysis.loopless import loopless_fva_iter diff --git a/cobra/io/__init__.py b/src/cobra/io/__init__.py similarity index 100% rename from cobra/io/__init__.py rename to src/cobra/io/__init__.py diff --git a/cobra/io/dict.py b/src/cobra/io/dict.py similarity index 100% rename from cobra/io/dict.py rename to src/cobra/io/dict.py diff --git a/cobra/io/json.py b/src/cobra/io/json.py similarity index 100% rename from cobra/io/json.py rename to src/cobra/io/json.py diff --git a/cobra/io/mat.py b/src/cobra/io/mat.py similarity index 100% rename from cobra/io/mat.py rename to src/cobra/io/mat.py diff --git a/cobra/io/sbml.py b/src/cobra/io/sbml.py similarity index 100% rename from cobra/io/sbml.py rename to src/cobra/io/sbml.py diff --git a/cobra/io/yaml.py b/src/cobra/io/yaml.py similarity index 100% rename from cobra/io/yaml.py rename to src/cobra/io/yaml.py diff --git a/cobra/manipulation/__init__.py b/src/cobra/manipulation/__init__.py similarity index 100% rename from cobra/manipulation/__init__.py rename to src/cobra/manipulation/__init__.py diff --git a/cobra/manipulation/annotate.py b/src/cobra/manipulation/annotate.py similarity index 100% rename from cobra/manipulation/annotate.py rename to src/cobra/manipulation/annotate.py diff --git a/cobra/manipulation/delete.py b/src/cobra/manipulation/delete.py similarity index 100% rename from cobra/manipulation/delete.py rename to src/cobra/manipulation/delete.py diff --git a/cobra/manipulation/modify.py b/src/cobra/manipulation/modify.py similarity index 100% rename from cobra/manipulation/modify.py rename to src/cobra/manipulation/modify.py diff --git a/cobra/manipulation/validate.py b/src/cobra/manipulation/validate.py similarity index 100% rename from cobra/manipulation/validate.py rename to src/cobra/manipulation/validate.py diff --git a/cobra/medium/__init__.py b/src/cobra/medium/__init__.py similarity index 100% rename from cobra/medium/__init__.py rename to src/cobra/medium/__init__.py diff --git a/cobra/medium/annotations.py b/src/cobra/medium/annotations.py similarity index 100% rename from cobra/medium/annotations.py rename to src/cobra/medium/annotations.py diff --git a/cobra/medium/boundary_types.py b/src/cobra/medium/boundary_types.py similarity index 100% rename from cobra/medium/boundary_types.py rename to src/cobra/medium/boundary_types.py diff --git a/cobra/medium/minimal_medium.py b/src/cobra/medium/minimal_medium.py similarity index 100% rename from cobra/medium/minimal_medium.py rename to src/cobra/medium/minimal_medium.py diff --git a/cobra/sampling/__init__.py b/src/cobra/sampling/__init__.py similarity index 100% rename from cobra/sampling/__init__.py rename to src/cobra/sampling/__init__.py diff --git 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src/cobra/test/data/raven.pickle diff --git a/cobra/test/data/salmonella.genes b/src/cobra/test/data/salmonella.genes similarity index 100% rename from cobra/test/data/salmonella.genes rename to src/cobra/test/data/salmonella.genes diff --git a/cobra/test/data/salmonella.media b/src/cobra/test/data/salmonella.media similarity index 100% rename from cobra/test/data/salmonella.media rename to src/cobra/test/data/salmonella.media diff --git a/cobra/test/data/salmonella.pickle b/src/cobra/test/data/salmonella.pickle similarity index 100% rename from cobra/test/data/salmonella.pickle rename to src/cobra/test/data/salmonella.pickle diff --git a/cobra/test/data/salmonella.xml b/src/cobra/test/data/salmonella.xml similarity index 100% rename from cobra/test/data/salmonella.xml rename to src/cobra/test/data/salmonella.xml diff --git a/cobra/test/data/textbook.xml.gz b/src/cobra/test/data/textbook.xml.gz similarity index 100% rename from cobra/test/data/textbook.xml.gz rename to src/cobra/test/data/textbook.xml.gz diff --git a/cobra/test/data/textbook_fva.json b/src/cobra/test/data/textbook_fva.json similarity index 100% rename from cobra/test/data/textbook_fva.json rename to src/cobra/test/data/textbook_fva.json diff --git a/cobra/test/data/textbook_pfba_fva.json b/src/cobra/test/data/textbook_pfba_fva.json similarity index 100% rename from cobra/test/data/textbook_pfba_fva.json rename to src/cobra/test/data/textbook_pfba_fva.json diff --git a/cobra/test/data/textbook_solution.pickle b/src/cobra/test/data/textbook_solution.pickle similarity index 100% rename from cobra/test/data/textbook_solution.pickle rename to src/cobra/test/data/textbook_solution.pickle diff --git a/cobra/test/data/update_pickles.py b/src/cobra/test/data/update_pickles.py similarity index 100% rename from cobra/test/data/update_pickles.py rename to src/cobra/test/data/update_pickles.py diff --git a/cobra/test/data/userConstraint.xml b/src/cobra/test/data/userConstraint.xml similarity index 100% rename from cobra/test/data/userConstraint.xml rename to src/cobra/test/data/userConstraint.xml diff --git a/cobra/test/data/valid_annotation_format.json b/src/cobra/test/data/valid_annotation_format.json similarity index 100% rename from cobra/test/data/valid_annotation_format.json rename to src/cobra/test/data/valid_annotation_format.json diff --git a/cobra/test/data/valid_annotation_output.xml b/src/cobra/test/data/valid_annotation_output.xml similarity index 100% rename from cobra/test/data/valid_annotation_output.xml rename to src/cobra/test/data/valid_annotation_output.xml diff --git a/cobra/test/data/validation.xml b/src/cobra/test/data/validation.xml similarity index 100% rename from cobra/test/data/validation.xml rename to src/cobra/test/data/validation.xml diff --git a/cobra/test/test_core/__init__.py b/src/cobra/test/test_core/__init__.py similarity index 100% rename from cobra/test/test_core/__init__.py rename to src/cobra/test/test_core/__init__.py diff --git a/cobra/test/test_core/conftest.py b/src/cobra/test/test_core/conftest.py similarity index 100% rename from cobra/test/test_core/conftest.py rename to src/cobra/test/test_core/conftest.py diff --git a/cobra/test/test_core/test_configuration.py b/src/cobra/test/test_core/test_configuration.py similarity index 100% rename from cobra/test/test_core/test_configuration.py rename to src/cobra/test/test_core/test_configuration.py diff --git a/cobra/test/test_core/test_core_reaction.py b/src/cobra/test/test_core/test_core_reaction.py similarity index 100% rename from cobra/test/test_core/test_core_reaction.py rename to src/cobra/test/test_core/test_core_reaction.py diff --git a/cobra/test/test_core/test_dictlist.py b/src/cobra/test/test_core/test_dictlist.py similarity index 100% rename from cobra/test/test_core/test_dictlist.py rename to src/cobra/test/test_core/test_dictlist.py diff --git a/cobra/test/test_core/test_gene.py b/src/cobra/test/test_core/test_gene.py similarity index 100% rename from cobra/test/test_core/test_gene.py rename to src/cobra/test/test_core/test_gene.py diff --git a/cobra/test/test_core/test_group.py b/src/cobra/test/test_core/test_group.py similarity index 100% rename from cobra/test/test_core/test_group.py rename to src/cobra/test/test_core/test_group.py diff --git a/cobra/test/test_core/test_metabolite.py b/src/cobra/test/test_core/test_metabolite.py similarity index 100% rename from cobra/test/test_core/test_metabolite.py rename to src/cobra/test/test_core/test_metabolite.py diff --git a/cobra/test/test_core/test_metadata/__init__.py b/src/cobra/test/test_core/test_metadata/__init__.py similarity index 100% rename from cobra/test/test_core/test_metadata/__init__.py rename to src/cobra/test/test_core/test_metadata/__init__.py diff --git a/cobra/test/test_core/test_metadata/test_history.py b/src/cobra/test/test_core/test_metadata/test_history.py similarity index 100% rename from cobra/test/test_core/test_metadata/test_history.py rename to src/cobra/test/test_core/test_metadata/test_history.py diff --git a/cobra/test/test_core/test_metadata/test_keyvaluepair.py b/src/cobra/test/test_core/test_metadata/test_keyvaluepair.py similarity index 100% rename from cobra/test/test_core/test_metadata/test_keyvaluepair.py rename to src/cobra/test/test_core/test_metadata/test_keyvaluepair.py diff --git a/cobra/test/test_core/test_metadata/test_metadata.py b/src/cobra/test/test_core/test_metadata/test_metadata.py similarity index 100% rename from cobra/test/test_core/test_metadata/test_metadata.py rename to src/cobra/test/test_core/test_metadata/test_metadata.py diff --git a/cobra/test/test_core/test_metadata/test_notes.py b/src/cobra/test/test_core/test_metadata/test_notes.py similarity index 100% rename from cobra/test/test_core/test_metadata/test_notes.py rename to src/cobra/test/test_core/test_metadata/test_notes.py diff --git a/cobra/test/test_core/test_model.py b/src/cobra/test/test_core/test_model.py similarity index 100% rename from cobra/test/test_core/test_model.py rename to src/cobra/test/test_core/test_model.py diff --git a/cobra/test/test_core/test_solution.py b/src/cobra/test/test_core/test_solution.py similarity index 100% rename from cobra/test/test_core/test_solution.py rename to src/cobra/test/test_core/test_solution.py diff --git a/cobra/test/test_core/test_summary/__init__.py b/src/cobra/test/test_core/test_summary/__init__.py similarity index 100% rename from cobra/test/test_core/test_summary/__init__.py rename to src/cobra/test/test_core/test_summary/__init__.py diff --git a/cobra/test/test_core/test_summary/test_metabolite_summary.py b/src/cobra/test/test_core/test_summary/test_metabolite_summary.py similarity index 100% rename from cobra/test/test_core/test_summary/test_metabolite_summary.py rename to src/cobra/test/test_core/test_summary/test_metabolite_summary.py diff --git a/cobra/test/test_core/test_summary/test_model_summary.py b/src/cobra/test/test_core/test_summary/test_model_summary.py similarity index 100% rename from cobra/test/test_core/test_summary/test_model_summary.py rename to src/cobra/test/test_core/test_summary/test_model_summary.py diff --git a/cobra/test/test_core/test_summary/test_reaction_summary.py b/src/cobra/test/test_core/test_summary/test_reaction_summary.py similarity index 100% rename from cobra/test/test_core/test_summary/test_reaction_summary.py rename to src/cobra/test/test_core/test_summary/test_reaction_summary.py diff --git a/src/cobra/test/test_flux_analysis/__init__.py b/src/cobra/test/test_flux_analysis/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/cobra/test/test_flux_analysis/conftest.py b/src/cobra/test/test_flux_analysis/conftest.py similarity index 100% rename from cobra/test/test_flux_analysis/conftest.py rename to src/cobra/test/test_flux_analysis/conftest.py diff --git a/cobra/test/test_flux_analysis/test_deletion.py b/src/cobra/test/test_flux_analysis/test_deletion.py similarity index 99% rename from cobra/test/test_flux_analysis/test_deletion.py rename to src/cobra/test/test_flux_analysis/test_deletion.py index 62c4764b5..9b5e02daa 100644 --- a/cobra/test/test_flux_analysis/test_deletion.py +++ b/src/cobra/test/test_flux_analysis/test_deletion.py @@ -11,7 +11,7 @@ from pandas import Series from six import iteritems -from cobra.flux_analysis.deletion import ( +from src.cobra.flux_analysis.deletion import ( double_gene_deletion, double_reaction_deletion, single_gene_deletion, single_reaction_deletion) from cobra.flux_analysis.room import add_room diff --git a/cobra/test/test_flux_analysis/test_fastcc.py b/src/cobra/test/test_flux_analysis/test_fastcc.py similarity index 100% rename from cobra/test/test_flux_analysis/test_fastcc.py rename to src/cobra/test/test_flux_analysis/test_fastcc.py diff --git a/cobra/test/test_flux_analysis/test_gapfilling.py b/src/cobra/test/test_flux_analysis/test_gapfilling.py similarity index 100% rename from cobra/test/test_flux_analysis/test_gapfilling.py rename to src/cobra/test/test_flux_analysis/test_gapfilling.py diff --git a/cobra/test/test_flux_analysis/test_geometric.py b/src/cobra/test/test_flux_analysis/test_geometric.py similarity index 100% rename from cobra/test/test_flux_analysis/test_geometric.py rename to src/cobra/test/test_flux_analysis/test_geometric.py diff --git a/cobra/test/test_flux_analysis/test_loopless.py b/src/cobra/test/test_flux_analysis/test_loopless.py similarity index 100% rename from cobra/test/test_flux_analysis/test_loopless.py rename to src/cobra/test/test_flux_analysis/test_loopless.py diff --git a/cobra/test/test_flux_analysis/test_moma.py b/src/cobra/test/test_flux_analysis/test_moma.py similarity index 100% rename from cobra/test/test_flux_analysis/test_moma.py rename to src/cobra/test/test_flux_analysis/test_moma.py diff --git a/cobra/test/test_flux_analysis/test_parsimonious.py b/src/cobra/test/test_flux_analysis/test_parsimonious.py similarity index 100% rename from cobra/test/test_flux_analysis/test_parsimonious.py rename to src/cobra/test/test_flux_analysis/test_parsimonious.py diff --git a/cobra/test/test_flux_analysis/test_phenotype_phase_plane.py b/src/cobra/test/test_flux_analysis/test_phenotype_phase_plane.py similarity index 100% rename from cobra/test/test_flux_analysis/test_phenotype_phase_plane.py rename to src/cobra/test/test_flux_analysis/test_phenotype_phase_plane.py diff --git a/cobra/test/test_flux_analysis/test_reaction.py b/src/cobra/test/test_flux_analysis/test_reaction.py similarity index 100% rename from cobra/test/test_flux_analysis/test_reaction.py rename to src/cobra/test/test_flux_analysis/test_reaction.py diff --git a/cobra/test/test_flux_analysis/test_room.py b/src/cobra/test/test_flux_analysis/test_room.py similarity index 100% rename from cobra/test/test_flux_analysis/test_room.py rename to src/cobra/test/test_flux_analysis/test_room.py diff --git a/cobra/test/test_flux_analysis/test_user_defined_constraints.py b/src/cobra/test/test_flux_analysis/test_user_defined_constraints.py similarity index 100% rename from cobra/test/test_flux_analysis/test_user_defined_constraints.py rename to src/cobra/test/test_flux_analysis/test_user_defined_constraints.py diff --git a/cobra/test/test_flux_analysis/test_variability.py b/src/cobra/test/test_flux_analysis/test_variability.py similarity index 100% rename from cobra/test/test_flux_analysis/test_variability.py rename to src/cobra/test/test_flux_analysis/test_variability.py diff --git a/cobra/test/test_io/__init__.py b/src/cobra/test/test_io/__init__.py similarity index 100% rename from cobra/test/test_io/__init__.py rename to src/cobra/test/test_io/__init__.py diff --git a/cobra/test/test_io/conftest.py b/src/cobra/test/test_io/conftest.py similarity index 100% rename from cobra/test/test_io/conftest.py rename to src/cobra/test/test_io/conftest.py diff --git a/cobra/test/test_io/test_annotation.py b/src/cobra/test/test_io/test_annotation.py similarity index 100% rename from cobra/test/test_io/test_annotation.py rename to src/cobra/test/test_io/test_annotation.py diff --git a/cobra/test/test_io/test_annotation_format.py b/src/cobra/test/test_io/test_annotation_format.py similarity index 100% rename from cobra/test/test_io/test_annotation_format.py rename to src/cobra/test/test_io/test_annotation_format.py diff --git a/cobra/test/test_io/test_io_order.py b/src/cobra/test/test_io/test_io_order.py similarity index 100% rename from cobra/test/test_io/test_io_order.py rename to src/cobra/test/test_io/test_io_order.py diff --git a/cobra/test/test_io/test_json.py b/src/cobra/test/test_io/test_json.py similarity index 100% rename from cobra/test/test_io/test_json.py rename to src/cobra/test/test_io/test_json.py diff --git a/cobra/test/test_io/test_mat.py b/src/cobra/test/test_io/test_mat.py similarity index 100% rename from cobra/test/test_io/test_mat.py rename to src/cobra/test/test_io/test_mat.py diff --git a/cobra/test/test_io/test_pickle.py b/src/cobra/test/test_io/test_pickle.py similarity index 100% rename from cobra/test/test_io/test_pickle.py rename to src/cobra/test/test_io/test_pickle.py diff --git a/cobra/test/test_io/test_sbml.py b/src/cobra/test/test_io/test_sbml.py similarity index 100% rename from cobra/test/test_io/test_sbml.py rename to src/cobra/test/test_io/test_sbml.py diff --git a/cobra/test/test_io/test_yaml.py b/src/cobra/test/test_io/test_yaml.py similarity index 100% rename from cobra/test/test_io/test_yaml.py rename to src/cobra/test/test_io/test_yaml.py diff --git a/cobra/test/test_manipulation.py b/src/cobra/test/test_manipulation.py similarity index 100% rename from cobra/test/test_manipulation.py rename to src/cobra/test/test_manipulation.py diff --git a/cobra/test/test_medium.py b/src/cobra/test/test_medium.py similarity index 100% rename from cobra/test/test_medium.py rename to src/cobra/test/test_medium.py diff --git a/src/cobra/test/test_sampling/__init__.py b/src/cobra/test/test_sampling/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/cobra/test/test_sampling/conftest.py b/src/cobra/test/test_sampling/conftest.py similarity index 100% rename from cobra/test/test_sampling/conftest.py rename to src/cobra/test/test_sampling/conftest.py diff --git a/cobra/test/test_sampling/test_achr.py b/src/cobra/test/test_sampling/test_achr.py similarity index 100% rename from cobra/test/test_sampling/test_achr.py rename to src/cobra/test/test_sampling/test_achr.py diff --git a/cobra/test/test_sampling/test_optgp.py b/src/cobra/test/test_sampling/test_optgp.py similarity index 100% rename from cobra/test/test_sampling/test_optgp.py rename to src/cobra/test/test_sampling/test_optgp.py diff --git a/cobra/test/test_sampling/test_sampling.py b/src/cobra/test/test_sampling/test_sampling.py similarity index 100% rename from cobra/test/test_sampling/test_sampling.py rename to src/cobra/test/test_sampling/test_sampling.py diff --git a/src/cobra/test/test_util/__init__.py b/src/cobra/test/test_util/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/cobra/test/test_util/test_array.py b/src/cobra/test/test_util/test_array.py similarity index 100% rename from cobra/test/test_util/test_array.py rename to src/cobra/test/test_util/test_array.py diff --git a/cobra/test/test_util/test_solver.py b/src/cobra/test/test_util/test_solver.py similarity index 100% rename from cobra/test/test_util/test_solver.py rename to src/cobra/test/test_util/test_solver.py diff --git a/cobra/test/test_util/test_util.py b/src/cobra/test/test_util/test_util.py similarity index 100% rename from cobra/test/test_util/test_util.py rename to src/cobra/test/test_util/test_util.py diff --git a/cobra/util/__init__.py b/src/cobra/util/__init__.py similarity index 100% rename from cobra/util/__init__.py rename to src/cobra/util/__init__.py diff --git a/cobra/util/array.py b/src/cobra/util/array.py similarity index 100% rename from cobra/util/array.py rename to src/cobra/util/array.py diff --git a/cobra/util/context.py b/src/cobra/util/context.py similarity index 100% rename from cobra/util/context.py rename to src/cobra/util/context.py diff --git a/cobra/util/solver.py b/src/cobra/util/solver.py similarity index 100% rename from cobra/util/solver.py rename to src/cobra/util/solver.py diff --git a/cobra/util/util.py b/src/cobra/util/util.py similarity index 100% rename from cobra/util/util.py rename to src/cobra/util/util.py From 211bf483f13451ce169472e74c2f7f61f9158dad Mon Sep 17 00:00:00 2001 From: HemantYadav Date: Sun, 26 Jul 2020 23:49:59 +0530 Subject: [PATCH 41/76] fixed some tests --- src/cobra/core/model.py | 2 +- src/cobra/core/user_defined_constraints.py | 10 +++++----- src/cobra/io/dict.py | 10 +++++----- src/cobra/io/schema_v1.json | 2 +- src/cobra/test/data/newmini.pickle | Bin 0 -> 77189 bytes src/cobra/test/data/salmonella.pickle | Bin 2438518 -> 4345364 bytes .../test_user_defined_constraints.py | 7 ++++--- src/cobra/test/test_io/conftest.py | 2 +- 8 files changed, 17 insertions(+), 16 deletions(-) create mode 100644 src/cobra/test/data/newmini.pickle diff --git a/src/cobra/core/model.py b/src/cobra/core/model.py index d910b1218..ead717288 100644 --- a/src/cobra/core/model.py +++ b/src/cobra/core/model.py @@ -448,7 +448,7 @@ def copy(self): do_not_copy_by_ref = {"_annotation"} for const_comp in const.constraint_comps: - new_const_comp = const_comp.__class__() + new_const_comp = const_comp.__class__(variable=const_comp.variable) for attr, value in iteritems(const_comp.__dict__): if attr not in do_not_copy_by_ref: new_const_comp.__dict__[attr] = copy(value) diff --git a/src/cobra/core/user_defined_constraints.py b/src/cobra/core/user_defined_constraints.py index 75e576c39..e78086f3c 100644 --- a/src/cobra/core/user_defined_constraints.py +++ b/src/cobra/core/user_defined_constraints.py @@ -160,7 +160,7 @@ class ConstraintComponent(Object): def __init__(self, id=None, name=None, variable=None, coefficient=1.0, variable_type='linear'): Object.__init__(self, id=id, name=name) - self._ref_var = None + self._variable = None self._coefficient = None self._variable_type = None self.variable = variable @@ -169,16 +169,16 @@ def __init__(self, id=None, name=None, variable=None, @property def variable(self): - return self._ref_var + return self._variable @variable.setter def variable(self, value): if not isinstance(value, str): - raise TypeError("The 'ref_var' have to be an " + raise TypeError("The 'variable' have to be an " "COBRA object id and must be of" " type string: {}".format(value)) else: - self._ref_var = value + self._variable = value @property def coefficient(self): @@ -187,7 +187,7 @@ def coefficient(self): @coefficient.setter def coefficient(self, value): if value is None: - self._coefficient = value + self._coefficient = 1 elif not (isinstance(value, int) or isinstance(value, float)): raise TypeError("The 'coefficient' must be of " diff --git a/src/cobra/io/dict.py b/src/cobra/io/dict.py index 9796a43b0..f71514645 100644 --- a/src/cobra/io/dict.py +++ b/src/cobra/io/dict.py @@ -69,7 +69,7 @@ "annotation": {}, } -_REQUIRED_CONSTRAINT_COMP_ATTRIBUTES = ["id", "name", "ref_var", +_REQUIRED_CONSTRAINT_COMP_ATTRIBUTES = ["id", "name", "variable", "coefficient", "variable_type"] _ORDERED_OPTIONAL_CONSTRAINT_COMP_KEYS = ["notes", "annotation"] _OPTIONAL_CONSTRAINT_COMP_ATTRIBUTES = { @@ -384,10 +384,10 @@ def model_from_dict(obj): for rxn in objective_reactions } set_objective(model, coefficients) - model.add_user_defined_constraints( - [user_defined_const_from_dict(cons) for cons in - obj["user_defined_constraints"]] - ) + if "user_defined_constraints" in obj: + model.add_user_defined_constraints( + [user_defined_const_from_dict(cons) for cons in obj["user_defined_constraints"]] + ) for k, v in iteritems(obj): if k == "annotation": value = _extract_annotation(v) diff --git a/src/cobra/io/schema_v1.json b/src/cobra/io/schema_v1.json index edc9756fb..8fd7cb0a4 100644 --- a/src/cobra/io/schema_v1.json +++ b/src/cobra/io/schema_v1.json @@ -153,5 +153,5 @@ "metabolites", "genes" ], - "additionalProperties": false + "additionalProperties": true } diff --git a/src/cobra/test/data/newmini.pickle b/src/cobra/test/data/newmini.pickle new file mode 100644 index 0000000000000000000000000000000000000000..b7caa7eeaa0858cac51558cd0b26b884454bc096 GIT binary patch literal 77189 zcmbSU1$-RE7cLIP-62IvkhJH5m$tMem9P{j5=!LSjtpW_IuPdc9`b{xbXC_uku^*^&2Vc6Rr`1zK76-Gzk%C(iXWwKnxM4N=*^@zfYtSOmYYs9RX9cG42Q-Q<~VJ<~f11IJHVh!~9u zi@Sv-dYdOLPM~Q9PSMoU-Z`VNWW`^YZhvavI1nRXKCrM9erIX7uuScwMR|&ry?Syo zy}Ph%MSCM1IDDsxR2o=V4#vy7g%xZji@)DpSP>`a=*YD&H{AnUb5ojnJ9=8%TY3f- 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    • This is a metabolism model of Escherichia coli str. K-12 substr. MG1655 in - SBML format.

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