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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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11
src/compute_temp.cpp
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@ -56,7 +56,7 @@ void ComputeTemp::init()
fix_dof = 0;
for (int i = 0; i < modify->nfix; i++)
fix_dof += modify->fix[i]->dof(igroup);
recount();
dof_compute();
tempbias = 0;
tbias = NULL;
@ -70,12 +70,13 @@ void ComputeTemp::init()
/* ---------------------------------------------------------------------- */
void ComputeTemp::recount()
void ComputeTemp::dof_compute()
{
double natoms = group->count(igroup);
dof = domain->dimension * natoms;
if (tbias) dof -= tbias->dof_remove(natoms);
dof -= extra_dof + fix_dof;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}
@ -89,7 +90,7 @@ double ComputeTemp::compute_scalar()
if (!(tbias->invoked & INVOKED_SCALAR))
double tmp = tbias->compute_scalar();
tbias->remove_bias_all();
} else tempbias = 0;
}
double **v = atom->v;
double *mass = atom->mass;
@ -114,7 +115,7 @@ double ComputeTemp::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;
}