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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@186 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2006-12-13 00:34:21 +00:00
parent b7fa9e90dc
commit bea8025b93
26 changed files with 658 additions and 187 deletions
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52
src/temp_partial.cpp
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@ -23,6 +23,8 @@
TempPartial::TempPartial(int narg, char **arg) : Temperature(narg, arg)
{
options(narg-6,&arg[6]);
xflag = atoi(arg[3]);
yflag = atoi(arg[4]);
zflag = atoi(arg[5]);
@ -32,11 +34,18 @@ TempPartial::TempPartial(int narg, char **arg) : Temperature(narg, arg)
void TempPartial::init()
{
count_atoms();
count_fix();
dof = (xflag+yflag+zflag) * ncount;
recount();
}
/* ---------------------------------------------------------------------- */
void TempPartial::recount()
{
double natoms = group->count(igroup);
dof = (xflag+yflag+zflag) * natoms;
dof -= extra_dof + fix_dof;
if (ncount > 0) tfactor = force->mvv2e / (dof * force->boltz);
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}
@ -46,17 +55,27 @@ double TempPartial::compute()
{
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double t = 0.0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
t += (xflag*v[i][0]*v[i][0] + yflag*v[i][1]*v[i][1] +
zflag*v[i][2]*v[i][2]) * mass[type[i]];
if (atom->mass_require) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
t += (xflag*v[i][0]*v[i][0] + yflag*v[i][1]*v[i][1] +
zflag*v[i][2]*v[i][2]) * mass[type[i]];
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
t += (xflag*v[i][0]*v[i][0] + yflag*v[i][1]*v[i][1] +
zflag*v[i][2]*v[i][2]) * rmass[i];
}
MPI_Allreduce(&t,&t_total,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) recount();
t_total *= tfactor;
return t_total;
}
@ -69,22 +88,25 @@ void TempPartial::tensor()
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int mass_require = atom->mass_require;
double rmass,t[6];
double massone,t[6];
for (i = 0; i < 6; i++) t[i] = 0.0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
rmass = mass[type[i]];
t[0] += rmass * xflag*v[i][0]*v[i][0];
t[1] += rmass * yflag*v[i][1]*v[i][1];
t[2] += rmass * zflag*v[i][2]*v[i][2];
t[3] += rmass * xflag*yflag*v[i][0]*v[i][1];
t[4] += rmass * xflag*zflag*v[i][0]*v[i][2];
t[5] += rmass * yflag*zflag*v[i][1]*v[i][2];
if (mass_require) massone = mass[type[i]];
else massone = rmass[i];
t[0] += massone * xflag*v[i][0]*v[i][0];
t[1] += massone * yflag*v[i][1]*v[i][1];
t[2] += massone * zflag*v[i][2]*v[i][2];
t[3] += massone * xflag*yflag*v[i][0]*v[i][1];
t[4] += massone * xflag*zflag*v[i][0]*v[i][2];
t[5] += massone * yflag*zflag*v[i][1]*v[i][2];
}
MPI_Allreduce(&t,&ke_tensor,6,MPI_DOUBLE,MPI_SUM,world);