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

small updates/corrections from giacomo

Browse Source
This commit is contained in:
Axel Kohlmeyer
2013-06-11 06:16:49 +02:00
parent 4bc2ed40d3
commit 0567f76d4c
3 changed files with 5 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
lib/colvars/colvar.cpp
View File

@ -167,6 +167,9 @@ colvar::colvar (std::string const &conf)
// check the available features of each cvc // check the available features of each cvc
for (size_t i = 0; i < cvcs.size(); i++) { for (size_t i = 0; i < cvcs.size(); i++) {
if ((cvcs[i])->b_debug_gradients)
enable (task_gradients);
if ((cvcs[i])->sup_np != 1) { if ((cvcs[i])->sup_np != 1) {
if (cvm::debug() && b_linear) if (cvm::debug() && b_linear)
cvm::log ("Warning: You are using a non-linear polynomial " cvm::log ("Warning: You are using a non-linear polynomial "

2
lib/colvars/colvarmodule.h
View File

@ -2,7 +2,7 @@
#define COLVARMODULE_H #define COLVARMODULE_H
#ifndef COLVARS_VERSION #ifndef COLVARS_VERSION
#define COLVARS_VERSION "2013-06-07" #define COLVARS_VERSION "2013-06-10"
#endif #endif
#ifndef COLVARS_DEBUG #ifndef COLVARS_DEBUG

2
src/USER-COLVARS/colvarproxy_lammps.cpp
View File

@ -155,7 +155,7 @@ double colvarproxy_lammps::compute()
} }
// zero the forces on the atoms, so that they can be accumulated by the colvars // zero the forces on the atoms, so that they can be accumulated by the colvars
for (size_t i = 0; i < colvars_atoms.size(); i++) { for (size_t i = 0; i < applied_forces.size(); i++) {
applied_forces[i].x = applied_forces[i].y = applied_forces[i].z = 0.0; applied_forces[i].x = applied_forces[i].y = applied_forces[i].z = 0.0;
} }