Minor changes

links/enzymeml.toml

@@ -14,8 +14,8 @@ name = "EnzymeMLDocument.name"
 doi = "EnzymeMLDocument.doi"
 
 ["citation.authors"]
-last_name = "EnzymeMLDocument.creators.given_name"
-first_name = "EnzymeMLDocument.creators.family_name"
+last_name = "EnzymeMLDocument.creators.family_name"
+first_name = "EnzymeMLDocument.creators.given_name"
 email = "EnzymeMLDocument.creators.mail"
 
 ["citation.related_publications"]

nmrpy/data_objects.py

@@ -737,6 +737,7 @@ def _phase_correct(cls, list_params):
         phased_data = Fid._ps(
             data, p0=mz.params["p0"].value, p1=mz.params["p1"].value
         )
+        # data model
         if abs(phased_data.min()) > abs(phased_data.max()):
             phased_data *= -1
         if sum(phased_data) < 0.0:
@@ -1405,6 +1406,19 @@ def __init__(self):
             datetime_modified=_now,
         )
         del _now
+        self._force_pyenzyme = False
+
+    @property
+    def force_pyenzyme(self):
+        return self._force_pyenzyme
+
+    @force_pyenzyme.setter
+    def force_pyenzyme(self):
+        raise PermissionError("Forbidden!")
+
+    @force_pyenzyme.deleter
+    def force_pyenzyme(self):
+        raise PermissionError("Forbidden!")
 
     @property
     def data_model(self):
@@ -2243,6 +2257,16 @@ def save_to_file(self, filename=None, overwrite=False):
 
     def save_data(self, file_format: str, filename=None, overwrite=False):
         print("~~~ Method under contruction ~~~")
+        if self.force_pyenzyme:
+            import pyenzyme as pe
+
+            enzymeml = pe.EnzymeMLDocument(
+                name=self.data_mode.experiment.name
+                if hasattr(self.data_model.experiment, "name")
+                else "NMR experiment"
+            )
+            ...
+            return 1
         if file_format.lower() == ("enzymeml" or "nmrml"):
             # model = self.data_model.convert_to(
             #     template=Path(__file__).parent.parent / "links/enzymeml.toml"

nmrpy/datamodel/core/citation.py

@@ -5,15 +5,15 @@
 from sdRDM.base.listplus import ListPlus
 from sdRDM.base.utils import forge_signature, IDGenerator
 
-from typing import Any
 from pydantic import AnyUrl
+from typing import Any
 
 from .term import Term
-from .identifiertypes import IdentifierTypes
 from .person import Person
-from .publication import Publication
 from .subjects import Subjects
+from .publication import Publication
 from .publicationtypes import PublicationTypes
+from .identifiertypes import IdentifierTypes
 
 
 @forge_signature

nmrpy/datamodel/core/experiment.py

@@ -7,8 +7,8 @@
 
 
 from .fidarray import FIDArray
-from .fid import FID
 from .parameters import Parameters
+from .fid import FID
 
 
 @forge_signature

nmrpy/datamodel/core/publication.py

@@ -7,9 +7,9 @@
 
 from pydantic import AnyUrl
 
-from .identifiertypes import IdentifierTypes
 from .person import Person
 from .publicationtypes import PublicationTypes
+from .identifiertypes import IdentifierTypes
 
 
 @forge_signature