From 8bfe2245cc86e58fca55df6d9134d431fb31e9ee Mon Sep 17 00:00:00 2001 From: ajfriedman22 Date: Tue, 5 Nov 2024 10:33:57 -0700 Subject: [PATCH] Fix minor error --- ensemble_md/utils/coordinate_swap.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/ensemble_md/utils/coordinate_swap.py b/ensemble_md/utils/coordinate_swap.py index 166d34f..bf63221 100644 --- a/ensemble_md/utils/coordinate_swap.py +++ b/ensemble_md/utils/coordinate_swap.py @@ -1162,7 +1162,7 @@ def get_names(input, resname): atom_num.append(int(line_sep[0])) if float(line_sep[6]) == 0: state.append(0) - elif float(line_sep[9]) == 0: + elif len(line_sep) > 8 and float(line_sep[9]) == 0: state.append(1) else: state.append(-1) @@ -1217,10 +1217,12 @@ def determine_connection(main_only, other_only, main_name, other_name, df_top, m else: element = real_element identifier = '' + if 'V' in identifier: + identifier = identifier.strip('V') num = atom.strip('ABCDEFGHIJKLMNOPQRSTUVWXYZ') if f'D{atom}' in other_only or f'{element}V{identifier}{num}' in other_only: D2R.append(atom) - elif f'{real_element}{num}' in other_only: + elif f'{element}{identifier}{num}' in other_only: R2D.append(atom) else: miss.append(atom)