convert DerringerSuichDesirability dict to func

ale94mleon · Jul 25, 2022 · f4cc8fe · f4cc8fe
1 parent 0af319e
commit f4cc8fe
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Showing 2 changed files with 23 additions and 14 deletions.
diff --git a/moldrug/fitness.py b/moldrug/fitness.py
@@ -134,10 +134,10 @@ def Cost(
         for key in desirability[variable]:
             if key == 'w':
                 w = desirability[variable][key]
-            elif key in utils.DerringerSuichDesirability:
-                d = utils.DerringerSuichDesirability[key](getattr(Individual, variable), **desirability[variable][key])
+            elif key in utils.DerringerSuichDesirability():
+                d = utils.DerringerSuichDesirability()[key](getattr(Individual, variable), **desirability[variable][key])
             else:
-                raise RuntimeError(f"Inside the desirability dictionary you provided for the variable = {variable} a non implemented key = {key}. Only are possible: 'w' (standing for weight) and any possible Derringer-Suich desirability function: {utils.DerringerSuichDesirability.keys()}")
+                raise RuntimeError(f"Inside the desirability dictionary you provided for the variable = {variable} a non implemented key = {key}. Only are possible: 'w' (standing for weight) and any possible Derringer-Suich desirability function: {utils.DerringerSuichDesirability().keys()}")
         base *= d**w
         exponent += w
     # Average
@@ -291,10 +291,10 @@ def CostMultiReceptors(
         for key in desirability[variable]:
             if key == 'w':
                 w = desirability[variable][key]
-            elif key in utils.DerringerSuichDesirability:
-                d = utils.DerringerSuichDesirability[key](getattr(Individual, variable), **desirability[variable][key])
+            elif key in utils.DerringerSuichDesirability():
+                d = utils.DerringerSuichDesirability()[key](getattr(Individual, variable), **desirability[variable][key])
             else:
-                raise RuntimeError(f"Inside the desirability dictionary you provided for the variable = {variable} a non implemented key = {key}. Only are possible: 'w' (standing for weight) and any possible Derringer-Suich desirability function: {utils.DerringerSuichDesirability.keys()}. Only in the case of vina_scores [min and max] keys")
+                raise RuntimeError(f"Inside the desirability dictionary you provided for the variable = {variable} a non implemented key = {key}. Only are possible: 'w' (standing for weight) and any possible Derringer-Suich desirability function: {utils.DerringerSuichDesirability().keys()}. Only in the case of vina_scores [min and max] keys")
         base *= d**w
         exponent += w
 
@@ -303,10 +303,10 @@ def CostMultiReceptors(
         for key in vina_desirability_section[vina_score_type]:
             if key == 'w':
                 w = vina_desirability_section[vina_score_type][key]
-            elif key in utils.DerringerSuichDesirability:
-                d = utils.DerringerSuichDesirability[key](vina_score, **vina_desirability_section[vina_score_type][key])
+            elif key in utils.DerringerSuichDesirability():
+                d = utils.DerringerSuichDesirability()[key](vina_score, **vina_desirability_section[vina_score_type][key])
             else:
-                RuntimeError(f"Inside the desirability dictionary you provided for the variable = vina_scores[{vina_score_type}] a non implemented key = {key}. Only are possible: 'w' (standing for weight) and any possible Derringer-Suich desirability function: {utils.DerringerSuichDesirability.keys()}.")
+                RuntimeError(f"Inside the desirability dictionary you provided for the variable = vina_scores[{vina_score_type}] a non implemented key = {key}. Only are possible: 'w' (standing for weight) and any possible Derringer-Suich desirability function: {utils.DerringerSuichDesirability().keys()}.")
         base *= d**w
         exponent += w
 

diff --git a/moldrug/utils.py b/moldrug/utils.py
@@ -322,11 +322,20 @@ def NominalTheBest(Value:float, LowerLimit:float, Target:float, UpperLimit:float
     else:
         return 0.0
 
-DerringerSuichDesirability = {
-    'LargerTheBest': LargerTheBest,
-    'SmallerTheBest': SmallerTheBest,
-    'NominalTheBest': NominalTheBest
-}
+def DerringerSuichDesirability():
+    """A warper around the implemented desirability functions
+
+    Returns
+    -------
+    dict
+        A dict with key name of the desirability and value the corresponded function
+    """
+    my_dict = {
+        'LargerTheBest': LargerTheBest,
+        'SmallerTheBest': SmallerTheBest,
+        'NominalTheBest': NominalTheBest
+    }
+    return my_dict
 # Saving data
 def full_pickle(title:str, data:object):
     """Normal pickle.