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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13444 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-04-30 14:09:42 +00:00
parent 71df48bd6a
commit f539e43b22
22 changed files with 438 additions and 625 deletions
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6
lib/colvars/colvaratoms.cpp
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@ -331,8 +331,6 @@ int cvm::atom_group::parse(std::string const &conf,
} else {
get_keyval(group_conf, "disableForces", noforce, false, colvarparse::parse_silent);
}
get_keyval(group_conf, "weights", weights, weights, colvarparse::parse_silent);
}
// FITTING OPTIONS
@ -380,12 +378,12 @@ int cvm::atom_group::parse(std::string const &conf,
}
std::string ref_pos_col;
double ref_pos_col_value;
double ref_pos_col_value=0.0;
if (get_keyval(group_conf, "refPositionsCol", ref_pos_col, std::string(""), mode)) {
// if provided, use PDB column to select coordinates
bool found = get_keyval(group_conf, "refPositionsColValue", ref_pos_col_value, 0.0, mode);
if (found && !ref_pos_col_value)
if (found && ref_pos_col_value == 0.0)
cvm::error("Error: refPositionsColValue, "
"if provided, must be non-zero.\n");
} else {