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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1591 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-03-11 17:15:30 +00:00
parent 07c6376bcf
commit d0e374e4c3
27 changed files with 412 additions and 206 deletions
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31
src/compute_temp_com.cpp
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@ -44,6 +44,8 @@ ComputeTempCOM::ComputeTempCOM(LAMMPS *lmp, int narg, char **arg) :
extscalar = 0;
extvector = 1;
tempflag = 1;
tempbias = 1;
vbias[0] = vbias[1] = vbias[2] = 0.0;
vector = new double[6];
}
@ -81,12 +83,12 @@ void ComputeTempCOM::recount()
double ComputeTempCOM::compute_scalar()
{
double vcm[3],vthermal[3];
double vthermal[3];
invoked |= INVOKED_SCALAR;
if (dynamic) masstotal = group->mass(igroup);
group->vcm(igroup,masstotal,vcm);
group->vcm(igroup,masstotal,vbias);
double **v = atom->v;
double *mass = atom->mass;
@ -98,9 +100,9 @@ double ComputeTempCOM::compute_scalar()
double t = 0.0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
vthermal[0] = v[i][0] - vcm[0];
vthermal[1] = v[i][1] - vcm[1];
vthermal[2] = v[i][2] - vcm[2];
vthermal[0] = v[i][0] - vbias[0];
vthermal[1] = v[i][1] - vbias[1];
vthermal[2] = v[i][2] - vbias[2];
if (mass)
t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
vthermal[2]*vthermal[2]) * mass[type[i]];
@ -120,12 +122,12 @@ double ComputeTempCOM::compute_scalar()
void ComputeTempCOM::compute_vector()
{
int i;
double vcm[3],vthermal[3];
double vthermal[3];
invoked |= INVOKED_VECTOR;
if (dynamic) masstotal = group->mass(igroup);
group->vcm(igroup,masstotal,vcm);
group->vcm(igroup,masstotal,vbias);
double **x = atom->x;
double **v = atom->v;
@ -140,9 +142,9 @@ void ComputeTempCOM::compute_vector()
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
vthermal[0] = v[i][0] - vcm[0];
vthermal[1] = v[i][1] - vcm[1];
vthermal[2] = v[i][2] - vcm[2];
vthermal[0] = v[i][0] - vbias[0];
vthermal[1] = v[i][1] - vbias[1];
vthermal[2] = v[i][2] - vbias[2];
if (mass) massone = mass[type[i]];
else massone = rmass[i];
@ -157,3 +159,12 @@ void ComputeTempCOM::compute_vector()
MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
}
/* ---------------------------------------------------------------------- */
void ComputeTempCOM::remove_bias(int i, double *v)
{
v[0] = v[0] - vbias[0];
v[1] = v[1] - vbias[1];
v[2] = v[2] - vbias[2];
}