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update colvars library to the state of 16 Oct 2014

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This commit is contained in:
Axel Kohlmeyer
2014-10-16 17:46:56 -04:00
parent 9d25e7e8ec
commit ac3359b2d6
12 changed files with 135 additions and 109 deletions
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13
lib/colvars/colvarcomp.cpp
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@ -47,11 +47,16 @@ void colvar::cvc::parse_group (std::string const &conf,
bool optional)
{
if (key_lookup (conf, group_key)) {
group.parse (conf, group_key);
if (group.parse (conf, group_key) != COLVARS_OK) {
cvm::error ("Error parsing definition for atom group \""+
std::string (group_key)+"\".\n");
return;
}
} else {
if (! optional) {
cvm::fatal_error ("Error: definition for atom group \""+
cvm::error ("Error: definition for atom group \""+
std::string (group_key)+"\" not found.\n");
return;
}
}
}
@ -137,9 +142,7 @@ void colvar::cvc::debug_gradients (cvm::atom_group &group)
21, 14)+"\n");
cvm::log ("|dx(actual) - dx(interp)|/|dx(actual)| = "+
cvm::to_str (std::fabs (x_1 - x_0 - dx_pred) /
std::fabs (x_1 - x_0),
12, 5)+
".\n");
std::fabs (x_1 - x_0), 12, 5)+"\n");
}
}