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@13444 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2015-04-30 14:09:42 +00:00
parent 71df48bd6a
commit f539e43b22
22 changed files with 438 additions and 625 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
lib/colvars/colvarcomp_rotations.cpp
View File

@ -33,11 +33,11 @@ colvar::orientation::orientation(std::string const &conf)
if (get_keyval(conf, "refPositionsFile", file_name)) {
std::string file_col;
double file_col_value;
double file_col_value=0.0;
if (get_keyval(conf, "refPositionsCol", file_col, std::string(""))) {
// use PDB flags if column is provided
bool found = get_keyval(conf, "refPositionsColValue", file_col_value, 0.0);
if (found && !file_col_value)
if (found && file_col_value==0.0)
cvm::fatal_error("Error: refPositionsColValue, "
"if provided, must be non-zero.\n");
} else {