ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12650 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-10-28 19:53:17 +00:00
parent 7cea65198f
commit 51a148df16
18 changed files with 632 additions and 274 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
lib/colvars/colvarcomp.cpp
View File

@ -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");
}
}