ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
sjplimp
2014-05-07 14:30:27 +00:00
parent 71699d5d89
commit 53db68362e
16 changed files with 40 additions and 47 deletions
Download Patch File Download Diff File Expand all files Collapse all files

7
src/compute_temp_com.cpp
View File

@ -19,8 +19,6 @@
#include "update.h"
#include "force.h"
#include "group.h"
#include "modify.h"
#include "fix.h"
#include "domain.h"
#include "lattice.h"
#include "error.h"
@ -62,9 +60,7 @@ void ComputeTempCOM::init()
void ComputeTempCOM::setup()
{
fix_dof = 0;
for (int i = 0; i < modify->nfix; i++)
fix_dof += modify->fix[i]->dof(igroup);
fix_dof = -1;
dof_compute();
}
@ -72,6 +68,7 @@ void ComputeTempCOM::setup()
void ComputeTempCOM::dof_compute()
{
if (fix_dof) adjust_dof_fix();
double natoms = group->count(igroup);
int nper = domain->dimension;
dof = nper * natoms;