fix issue #450 with temperature variable in input file

Valdes-Tresanco-MS · Jan 5, 2024 · 71a07d1 · 71a07d1
1 parent 525c4e7
commit 71a07d1
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Showing 2 changed files with 1 addition and 2 deletions.
diff --git 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
@@ -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: