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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14823 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-04-13 22:25:46 +00:00
parent 92fa12cc32
commit c46d973c2b
13 changed files with 47 additions and 9 deletions
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4
lib/colvars/colvaratoms.cpp
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@ -634,9 +634,11 @@ int cvm::atom_group::parse_fitting_options(std::string const &group_conf)
if (get_keyval(group_conf, "refPositionsCol", ref_pos_col, std::string(""))) {
// if provided, use PDB column to select coordinates
bool found = get_keyval(group_conf, "refPositionsColValue", ref_pos_col_value, 0.0);
if (found && ref_pos_col_value == 0.0)
if (found && ref_pos_col_value == 0.0) {
cvm::error("Error: refPositionsColValue, "
"if provided, must be non-zero.\n", INPUT_ERROR);
return COLVARS_ERROR;
}
} else {
// if not, rely on existing atom indices for the group
group_for_fit->create_sorted_ids();