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Minor changes and fixes not relevant to LAMMPS

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This commit is contained in:
Giacomo Fiorin
2016-10-24 17:08:36 -04:00
parent c243093980
commit be2d155cef
9 changed files with 85 additions and 37 deletions
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9
lib/colvars/colvarcomp.cpp
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@ -84,15 +84,12 @@ cvm::atom_group *colvar::cvc::parse_group(std::string const &conf,
if (is_available(f_cvc_scalable_com) && is_available(f_cvc_com_based)) {
enable(f_cvc_scalable_com);
enable(f_cvc_scalable);
group->enable(f_ag_scalable_com);
group->enable(f_ag_scalable);
// The CVC makes the feature available;
// the atom group will enable it unless it needs to compute a rotational fit
group->provide(f_ag_scalable_com);
}
// TODO check for other types of parallelism here
if (is_enabled(f_cvc_scalable)) {
cvm::log("Will enable scalable calculation for group \""+group->key+"\".\n");
}
}
if (group->parse(conf) == COLVARS_OK) {