remove unnecessary and statement

cbc-univie · Jan 30, 2023 · 10793e7 · 10793e7
1 parent f7cc923
commit 10793e7
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/transformato/mutate.py b/transformato/mutate.py
@@ -1605,8 +1605,8 @@ def _mutate_atoms(self, psf: pm.charmm.CharmmPsfFile, lambda_value: float):
                     # are the atoms different? and assure that only atomtypes in the same residue are compared
                     if (
                         ligand1_atom.type != ligand2_atom.type
-                        and len(ligand1_atom.residue.atoms)
-                        == len(ligand2_atom.residue.atoms)
+                        # and len(ligand1_atom.residue.atoms)
+                        # == len(ligand2_atom.residue.atoms)
                         and ligand1_atom.residue.number == ligand2_atom.residue.number
                     ):
                         ## ATTENTION compare only the same residue with the same NUMBER!

diff --git a/transformato/tests/test_point_mutation.py b/transformato/tests/test_point_mutation.py
@@ -33,7 +33,7 @@ def test_setting_up_point_mutation():
 
     configuration = load_config_yaml(
         config=f"/site/raid3/johannes/bioinfo/data/config/cano10-psu10.yaml",
-        input_dir="/site/raid3/johannes/bioinfo/data/psu",
+        input_dir="/site/raid3/johannes/bioinfo/data/psul",
         output_dir="/site/raid3/johannes/bioinfo/test",
     )