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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14829 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-04-15 16:07:01 +00:00
parent 32509da721
commit 212a955285
31 changed files with 1713 additions and 1493 deletions
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11
lib/colvars/colvarbias_restraint.cpp
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@ -18,6 +18,9 @@ colvarbias_restraint::colvarbias_restraint(std::string const &conf,
colvar_centers.resize(colvars.size());
colvar_centers_raw.resize(colvars.size());
size_t i;
enable(f_cvb_apply_force);
for (i = 0; i < colvars.size(); i++) {
colvar_centers[i].type(colvars[i]->value());
colvar_centers_raw[i].type(colvars[i]->value());
@ -53,6 +56,10 @@ colvarbias_restraint::colvarbias_restraint(std::string const &conf,
size_t i;
if (get_keyval(conf, "targetCenters", target_centers, colvar_centers)) {
if (colvar_centers.size() != colvars.size()) {
cvm::error("Error: number of target centers does not match "
"that of collective variables.\n");
}
b_chg_centers = true;
for (i = 0; i < target_centers.size(); i++) {
target_centers[i].apply_constraints();
@ -167,7 +174,7 @@ cvm::real colvarbias_restraint::energy_difference(std::string const &conf)
}
cvm::real colvarbias_restraint::update()
int colvarbias_restraint::update()
{
bias_energy = 0.0;
@ -333,7 +340,7 @@ cvm::real colvarbias_restraint::update()
cvm::log("Current forces for the restraint bias \""+
this->name+"\": "+cvm::to_str(colvar_forces)+".\n");
return bias_energy;
return COLVARS_OK;
}