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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2795 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-04-30 20:59:46 +00:00
parent e08729c96f
commit 180f47525d
2 changed files with 12 additions and 24 deletions
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4
src/compute_temp_partial.cpp
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@ -43,6 +43,8 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) :
xflag = atoi(arg[3]);
yflag = atoi(arg[4]);
zflag = atoi(arg[5]);
if (zflag && domain->dimension == 2)
error->all("Compute temp/partial cannot use vz for 2d systemx");
maxbias = 0;
vbiasall = NULL;
@ -73,7 +75,6 @@ void ComputeTempPartial::dof_compute()
{
double natoms = group->count(igroup);
int nper = xflag+yflag+zflag;
if (domain->dimension == 2) nper = xflag+yflag;
dof = nper * natoms;
dof -= extra_dof + fix_dof;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
@ -85,7 +86,6 @@ void ComputeTempPartial::dof_compute()
int ComputeTempPartial::dof_remove(int i)
{
int nper = xflag+yflag+zflag;
if (domain->dimension == 2) nper = xflag+yflag;
return (domain->dimension - nper);
}