From 71a07d1e9e9d95bdea9565f3fea56b747e752582 Mon Sep 17 00:00:00 2001 From: Mario E Valdes-Tresanco Date: Fri, 5 Jan 2024 13:15:12 -0700 Subject: [PATCH] fix issue #450 with temperature variable in input file --- GMXMMPBSA/main.py | 2 +- GMXMMPBSA/utils.py | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/GMXMMPBSA/main.py b/GMXMMPBSA/main.py index 550f6639..a2afc21e 100644 --- a/GMXMMPBSA/main.py +++ b/GMXMMPBSA/main.py @@ -1167,7 +1167,7 @@ def parse_output_files(self, from_calc=True): if INPUT['general']['qh_entropy']: if not INPUT['ala']['mutant_only']: self.calc_types.normal['qh'] = QHout(f'{self.pre}cpptraj_entropy.out', INPUT['general']['temperature']) - if INPUT['alarun']: + if INPUT['ala']['alarun']: self.calc_types.mutant['qh'] = QHout(f'{self.pre}mutant_cpptraj_entropy.out', INPUT['general']['temperature']) if INPUT['ala']['alarun'] and not INPUT['ala']['mutant_only']: self.calc_types.mut_norm['qh'] = DeltaDeltaQH(self.calc_types.mutant['qh'], diff --git a/GMXMMPBSA/utils.py b/GMXMMPBSA/utils.py index c71d05f4..bc8df506 100644 --- a/GMXMMPBSA/utils.py +++ b/GMXMMPBSA/utils.py @@ -438,7 +438,6 @@ def _get_dup_args(args): opt_duplicates.append(f) if i == len(flags) - 1: flags_values[f] = [args[x] for x in range(flag_index[i] + 1, len(args))] - print('tets') elif flag_index[i] - flag_index[i+1]: flags_values[f] = [args[x] for x in range(flag_index[i]+1, flag_index[i+1])] else: