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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1655 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-20 17:35:20 +00:00
parent 4b237db3de
commit a49e234a37
18 changed files with 70 additions and 30 deletions
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20
src/compute_temp_partial.cpp
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@ -16,6 +16,7 @@
#include "compute_temp_partial.h"
#include "atom.h"
#include "force.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "group.h"
@ -65,7 +66,7 @@ void ComputeTempPartial::init()
fix_dof = 0;
for (int i = 0; i < modify->nfix; i++)
fix_dof += modify->fix[i]->dof(igroup);
recount();
dof_compute();
tbias = NULL;
if (id_bias) {
@ -77,10 +78,11 @@ void ComputeTempPartial::init()
/* ---------------------------------------------------------------------- */
void ComputeTempPartial::recount()
void ComputeTempPartial::dof_compute()
{
double natoms = group->count(igroup);
dof = (xflag+yflag+zflag) * natoms;
if (tbias) dof -= tbias->dof_remove(natoms);
dof -= extra_dof + fix_dof;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
@ -88,6 +90,18 @@ void ComputeTempPartial::recount()
/* ---------------------------------------------------------------------- */
double ComputeTempPartial::dof_remove(double &natoms)
{
double rmdof = 0.0;
if (tbias) rmdof = tbias->dof_remove(natoms);
int activedim = xflag+yflag+zflag;
if (domain->dimension == 2) activedim = xflag+yflag;
rmdof += (domain->dimension - activedim) * natoms;
return rmdof;
}
/* ---------------------------------------------------------------------- */
double ComputeTempPartial::compute_scalar()
{
invoked |= INVOKED_SCALAR;
@ -122,7 +136,7 @@ double ComputeTempPartial::compute_scalar()
if (tbias) tbias->restore_bias_all();
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) recount();
if (dynamic || tbias) dof_compute();
scalar *= tfactor;
return scalar;
}