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

update colvars module with the latest version

Browse Source
This commit is contained in:
Axel Kohlmeyer
2012-06-23 20:10:10 -04:00
parent 5c64815a2a
commit e163a2f089
2 changed files with 3 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
lib/colvars/colvarbias.cpp
View File

@ -86,7 +86,8 @@ void colvarbias::communicate_forces()
colvarbias_harmonic::colvarbias_harmonic (std::string const &conf,
char const *key)
: colvarbias (conf, key),
target_nsteps (0)
target_nsteps (0),
target_nstages (0)
{
get_keyval (conf, "forceConstant", force_k, 1.0);
for (size_t i = 0; i < colvars.size(); i++) {
@ -120,7 +121,6 @@ colvarbias_harmonic::colvarbias_harmonic (std::string const &conf,
if (get_keyval (conf, "targetCenters", target_centers, colvar_centers)) {
b_chg_centers = true;
target_nstages = 0;
for (size_t i = 0; i < target_centers.size(); i++) {
target_centers[i].apply_constraints();
}
@ -142,8 +142,6 @@ colvarbias_harmonic::colvarbias_harmonic (std::string const &conf,
if (lambda_schedule.size()) {
// There is one more lambda-point than stages
target_nstages = lambda_schedule.size() - 1;
} else {
target_nstages = 0;
}
} else {
b_chg_force_k = false;

2
lib/colvars/colvarmodule.h
View File

@ -2,7 +2,7 @@
#define COLVARMODULE_H
#ifndef COLVARS_VERSION
#define COLVARS_VERSION "2012-04-18"
#define COLVARS_VERSION "2012-06-20"
#endif
#ifndef COLVARS_DEBUG