fixed dimensions when is_folded=True

reymond-group · Sep 15, 2020 · 1457602 · 1457602
1 parent a41f45d
commit 1457602
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/map4/map4.py b/map4/map4.py
@@ -21,6 +21,7 @@ def __init__(self, dimensions=1024, radius=2, is_counted=False, is_folded=False,
         """
         MAP4 calculator class
         """
+        self.dimensions = dimensions
         self.radius = radius
         self.is_counted = is_counted
         self.is_folded = is_folded
@@ -70,7 +71,7 @@ def _calculate(self, mol):
 
     def _fold(self, pairs):
         fp_hash = self.encoder.hash(set(pairs))
-        return self.encoder.fold(fp_hash)
+        return self.encoder.fold(fp_hash, self.dimensions)
 
     def _get_atom_envs(self, mol):
         atoms_env = {}