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update colvars library to version 2016-09-30

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This commit is contained in:
Axel Kohlmeyer
2016-09-30 08:15:44 -04:00
parent f7b5afee82
commit 6d200061ca
20 changed files with 728 additions and 155 deletions
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17
lib/colvars/colvarcomp.cpp
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@ -54,6 +54,21 @@ colvar::cvc::cvc(std::string const &conf)
}
int colvar::cvc::init_total_force_params(std::string const &conf)
{
if (get_keyval_feature(this, conf, "oneSiteSystemForce",
f_cvc_one_site_total_force, is_enabled(f_cvc_one_site_total_force))) {
cvm::log("Warning: keyword \"oneSiteSystemForce\" is deprecated: "
"please use \"oneSiteTotalForce\" instead.\n");
}
if (get_keyval_feature(this, conf, "oneSiteTotalForce",
f_cvc_one_site_total_force, is_enabled(f_cvc_one_site_total_force))) {
cvm::log("Computing total force on group 1 only");
}
return COLVARS_OK;
}
cvm::atom_group *colvar::cvc::parse_group(std::string const &conf,
char const *group_key,
bool optional)
@ -77,8 +92,6 @@ cvm::atom_group *colvar::cvc::parse_group(std::string const &conf,
if (is_enabled(f_cvc_scalable)) {
cvm::log("Will enable scalable calculation for group \""+group->key+"\".\n");
} else {
cvm::log("Scalable calculation is not available for group \""+group->key+"\" with the current configuration.\n");
}
}