added **kwargs parsing on the __init__ for MinDistanceCationAnionFitn…

…ess class and improved the type on the argument parsing for --cation_indexes and --acid_sites variables so they work with both htvs and command line input formats

VOID/fitness/threshold.py

@@ -1,10 +1,9 @@
 import numpy as np
 import argparse
 from .base import Fitness
-import ipdb
 
 THRESHOLD = 1.5
-THRESHOLD_CATAN = 2.0
+THRESHOLD_CATAN = 3.5
 DEFAULT_STRUCTURE = "complex"
 STRUCTURE_CHOICES = ["complex", "guest", "host"]
 DEFAULT_STEP = False
@@ -31,11 +30,10 @@ def __init__(
         super().__init__()
         self.threshold = threshold
         self.step = step
+        self.extra_args = kwargs
 
         if structure not in STRUCTURE_CHOICES:
-            raise ValueError(
-                "structure has to be one of: {}".format(", ".join(STRUCTURE_CHOICES))
-            )
+            raise ValueError("structure has to be one of: {}".format(", ".join(STRUCTURE_CHOICES)))
         self.structure = structure
 
     @staticmethod
@@ -84,11 +82,7 @@ def get_cation_anion_distances(self, acid_sites, cation_indexes, distance_matric
 
         distances_cation_anion = []
         for cation in cation_indexes:
-            distances = [
-                distance_matrices[cation][anion_index]
-                for anion_list in acid_sites
-                for anion_index in anion_list
-            ]
+            distances = [distance_matrices[cation][anion_index] for anion_list in acid_sites for anion_index in anion_list]
             distances_cation_anion.append(distances)
         return distances_cation_anion
 
@@ -117,8 +111,9 @@ def __init__(
         structure=DEFAULT_STRUCTURE,
         cation_indexes=None,
         acid_sites=None,
+        **kwargs,
     ):
-        super().__init__(threshold)
+        super().__init__(threshold, structure, **kwargs)
         self.threshold_catan = threshold_catan
         self.cation_indexes = cation_indexes
         self.acid_sites = acid_sites
@@ -135,13 +130,13 @@ def add_arguments(parser):
         )
         parser.add_argument(
             "--cation_indexes",
-            type=list,
+            type=lambda x: [int(i) for i in x.split(",")],
             help="indexes for the atoms holding a positive charge in the molecule (default: %(default)s)",
             default=CATION_INDEXES,
         )
         parser.add_argument(
             "--acid_sites",
-            type=list,
+            type=lambda x: [list(map(int, group.split(","))) for group in x.split(";")],
             help="list of indexes for the O atoms that hold a negative charge (default: %(default)s)",
             default=ACID_SITES,
         )
@@ -163,11 +158,7 @@ def __call__(self, complex):
         )
 
         if (
-            any(
-                distance < self.threshold_catan
-                for distance_list in cation_anion_distances
-                for distance in distance_list
-            )
+            any(distance < self.threshold_catan for distance_list in cation_anion_distances for distance in distance_list)
             and self.normalize(self.get_distances(complex).min() - self.threshold) > 0
         ):
             print("Optimal cation-anion distance found! Aborting the run")
@@ -182,9 +173,7 @@ class MeanDistanceFitness(ThresholdFitness):
     HELP = "Complexes have positive score if the mean distance between host and guest is above the given threshold"
 
     def __call__(self, complex, axis=-1):
-        return self.normalize(
-            self.get_distances(complex).min(axis=axis).mean() - self.threshold
-        )
+        return self.normalize(self.get_distances(complex).min(axis=axis).mean() - self.threshold)
 
 
 class SumInvDistanceFitness(ThresholdFitness):