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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4135 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-05-14 17:05:36 +00:00
parent 3089a4aed1
commit 5dff8e2577
1 changed files with 5 additions and 2 deletions
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7
src/compute_temp_partial.cpp
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@ -69,14 +69,17 @@ void ComputeTempPartial::init()
dof_compute();
}
/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
DOF for a body of N atoms with S constraints (e.g. from SHAKE)
DOF = nper/dim (dim*N - S), where dim = dimensionality = 2 or 3
------------------------------------------------------------------------- */
void ComputeTempPartial::dof_compute()
{
double natoms = group->count(igroup);
int nper = xflag+yflag+zflag;
dof = nper * natoms;
dof -= extra_dof + fix_dof;
dof -= (1.0*nper/domain->dimension)*fix_dof + extra_dof;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}