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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11935 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-05-07 14:30:27 +00:00
parent 71699d5d89
commit 53db68362e
16 changed files with 40 additions and 47 deletions
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7
src/compute_temp_partial.cpp
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@ -18,8 +18,6 @@
#include "update.h"
#include "force.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "group.h"
#include "memory.h"
#include "error.h"
@ -63,9 +61,7 @@ ComputeTempPartial::~ComputeTempPartial()
void ComputeTempPartial::setup()
{
fix_dof = 0;
for (int i = 0; i < modify->nfix; i++)
fix_dof += modify->fix[i]->dof(igroup);
fix_dof = -1;
dof_compute();
}
@ -76,6 +72,7 @@ void ComputeTempPartial::setup()
void ComputeTempPartial::dof_compute()
{
if (fix_dof) adjust_dof_fix();
double natoms = group->count(igroup);
int nper = xflag+yflag+zflag;
dof = nper * natoms;