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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14895 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-04-27 14:56:23 +00:00
parent 05d35188c7
commit 5f86c15dd2
5 changed files with 23 additions and 12 deletions
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8
src/compute_temp_partial.cpp
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@ -41,6 +41,9 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) :
xflag = force->inumeric(FLERR,arg[3]);
yflag = force->inumeric(FLERR,arg[4]);
zflag = force->inumeric(FLERR,arg[5]);
if ((xflag != 0 && xflag != 1) || (yflag != 0 && yflag != 1)
|| (zflag != 0 && zflag != 1))
error->all(FLERR,"Illegal compute temp/partial command");
if (zflag && domain->dimension == 2)
error->all(FLERR,"Compute temp/partial cannot use vz for 2d systemx");
@ -77,7 +80,10 @@ void ComputeTempPartial::dof_compute()
natoms_temp = group->count(igroup);
int nper = xflag+yflag+zflag;
dof = nper * natoms_temp;
dof -= (1.0*nper/domain->dimension)*fix_dof + extra_dof;
// distribute extra dofs evenly across active dimensions
dof -= (1.0*nper/domain->dimension)*(fix_dof + extra_dof);
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}