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@2780 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2009-04-29 16:54:06 +00:00
parent 8515f83a1c
commit 16ef076c31
11 changed files with 627 additions and 54 deletions
Download Patch File Download Diff File Expand all files Collapse all files

47
src/compute_temp_partial.cpp
View File

@ -33,10 +33,6 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) :
{
if (narg != 6) error->all("Illegal compute temp/partial command");
xflag = atoi(arg[3]);
yflag = atoi(arg[4]);
zflag = atoi(arg[5]);
scalar_flag = vector_flag = 1;
size_vector = 6;
extscalar = 0;
@ -44,6 +40,10 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) :
tempflag = 1;
tempbias = 1;
xflag = atoi(arg[3]);
yflag = atoi(arg[4]);
zflag = atoi(arg[5]);
maxbias = 0;
vbiasall = NULL;
vector = new double[6];
@ -193,21 +193,27 @@ void ComputeTempPartial::remove_bias_all()
"compute/temp:vbiasall");
}
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (!xflag) {
if (!xflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
vbiasall[i][0] = v[i][0];
v[i][0] = 0.0;
}
if (!yflag) {
}
if (!yflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
vbiasall[i][1] = v[i][1];
v[i][1] = 0.0;
}
if (!zflag) {
}
if (!zflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
vbiasall[i][2] = v[i][2];
v[i][2] = 0.0;
}
}
}
}
/* ----------------------------------------------------------------------
@ -233,12 +239,21 @@ void ComputeTempPartial::restore_bias_all()
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (!xflag) v[i][0] += vbiasall[i][0];
if (!yflag) v[i][1] += vbiasall[i][1];
if (!zflag) v[i][2] += vbiasall[i][2];
}
if (!xflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
v[i][0] += vbiasall[i][0];
}
if (!yflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
v[i][1] += vbiasall[i][1];
}
if (!zflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
v[i][2] += vbiasall[i][2];
}
}
/* ---------------------------------------------------------------------- */