From 76080a93c5ad361165dc00331cd83fb9c0a3538b Mon Sep 17 00:00:00 2001 From: karolamik13 Date: Wed, 8 Nov 2023 21:12:28 +0100 Subject: [PATCH] stop_frame fix in multi-model PDB [SMINA and ligand interactions] --- prody/proteins/interactions.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/prody/proteins/interactions.py b/prody/proteins/interactions.py index 664f7ec8a..649e780d4 100644 --- a/prody/proteins/interactions.py +++ b/prody/proteins/interactions.py @@ -2513,7 +2513,7 @@ def calcSminaBindingAffinity(atoms, trajectory=None, **kwargs): if atoms.numCoordsets() > 1: # Multi-model PDB - for i in range(len(atoms.getCoordsets()[start_frame:stop_frame])): + for i in range(len(atoms.getCoordsets()[start_frame:stop_frame+1])): atoms.setACSIndex(i+start_frame) protein = atoms.select(protein_selection) ligand = atoms.select(ligand_selection) @@ -3935,7 +3935,7 @@ def calcLigandInteractionsTrajectory(self, atoms, trajectory=None, **kwargs): else: if atoms.numCoordsets() > 1: - for i in range(len(atoms.getCoordsets()[start_frame:stop_frame])): + for i in range(len(atoms.getCoordsets()[start_frame:stop_frame+1])): LOGGER.info(' ') LOGGER.info('Model: {0}'.format(i+start_frame)) atoms.setACSIndex(i+start_frame)