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

Added options to link plumed statically

Browse Source
This commit is contained in:
Gareth Tribello
2018-07-11 16:39:52 +01:00
parent 4d5635a3c4
commit 492e945b5a
4 changed files with 186 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

19
src/USER-PLUMED/fix_plumed.cpp
View File

@ -192,6 +192,9 @@ void FixPlumed::min_setup(int vflag)
void FixPlumed::post_force(int vflag)
{
// Check tag is enabled
if( !atom->tag_enable ) error->all(FLERR,"to run PLUMED you must have tag_enable==1");
int update_gatindex=0;
// Try to find out if the domain decomposition has been updated:
if(nlocal!=atom->nlocal){
@ -216,10 +219,18 @@ void FixPlumed::post_force(int vflag)
// In case it has been updated, rebuild the local mass/charges array
// and tell plumed about the change:
if(update_gatindex){
for(int i=0;i<nlocal;i++){
gatindex[i]=atom->tag[i]-1;
masses[i]=atom->mass[atom->type[i]];
if(atom->q) charges[i]=atom->q[i];
for(int i=0;i<nlocal;i++) gatindex[i]=atom->tag[i]-1;
// Get masses
if(atom->rmass_flag) {
for(int i=0;i<nlocal;i++) masses[i]=atom->rmass[i];
} else {
for(int i=0;i<nlocal;i++) masses[i]=atom->mass[atom->type[i]];
}
// Get charges
if(atom->q_flag) {
for(int i=0;i<nlocal;i++) charges[i]=atom->q[i];
} else {
for(int i=0;i<nlocal;i++) charges[i]=0.0;
}
p->cmd("setAtomsNlocal",&nlocal);
p->cmd("setAtomsGatindex",gatindex);