From 10793e7b80fe457b3c1bdfc78ada3471231eb7df Mon Sep 17 00:00:00 2001 From: JohannesKarwou Date: Mon, 30 Jan 2023 16:07:11 +0100 Subject: [PATCH] remove unnecessary and statement --- transformato/mutate.py | 4 ++-- transformato/tests/test_point_mutation.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/transformato/mutate.py b/transformato/mutate.py index 75e5570c..d6200192 100644 --- 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 index 15654009..fe458244 100644 --- 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", )