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@1653 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2008-03-20 15:32:33 +00:00
parent 08e197abc7
commit 4b237db3de
26 changed files with 122 additions and 100 deletions
Download Patch File Download Diff File Expand all files Collapse all files

34
src/compute_temp_region.cpp
View File

@ -174,15 +174,16 @@ void ComputeTempRegion::remove_bias(int i, double *v)
{
if (tbias) tbias->remove_bias(i,v);
double *x = atom->x[i];
if (atom->mask[i] & groupbit &&
domain->regions[iregion]->match(x[0],x[1],x[2]))
vbias[0] = vbias[1] = vbias[2] = 0.0;
else {
vbias[0] = v[0];
vbias[1] = v[1];
vbias[2] = v[2];
v[0] = v[1] = v[2] = 0.0;
if (atom->mask[i] & groupbit) {
double *x = atom->x[i];
if (domain->regions[iregion]->match(x[0],x[1],x[2]))
vbias[0] = vbias[1] = vbias[2] = 0.0;
else {
vbias[0] = v[0];
vbias[1] = v[1];
vbias[2] = v[2];
v[0] = v[1] = v[2] = 0.0;
}
}
}
@ -208,8 +209,7 @@ void ComputeTempRegion::remove_bias_all()
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (atom->mask[i] & groupbit &&
domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
vbiasall[i][0] = vbiasall[i][1] = vbiasall[i][2] = 0.0;
else {
vbiasall[i][0] = v[i][0];
@ -225,12 +225,14 @@ void ComputeTempRegion::remove_bias_all()
assume remove_bias() was previously called
------------------------------------------------------------------------- */
void ComputeTempRegion::restore_bias(double *v)
void ComputeTempRegion::restore_bias(int i, double *v)
{
v[0] += vbias[0];
v[1] += vbias[1];
v[2] += vbias[2];
if (tbias) tbias->restore_bias(v);
if (atom->mask[i] & groupbit) {
v[0] += vbias[0];
v[1] += vbias[1];
v[2] += vbias[2];
}
if (tbias) tbias->restore_bias(i,v);
}
/* ----------------------------------------------------------------------