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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13320 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-03-27 20:39:27 +00:00
parent bc06bcf854
commit 9435c9dcb1
14 changed files with 566 additions and 96 deletions
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7
src/CORESHELL/compute_temp_cs.cpp
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@ -54,9 +54,6 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
tempbias = 1;
extarray = 0;
int *mask = atom->mask;
int nlocal = atom->nlocal;
// find and define groupbits for core and shell groups
cgroup = group->find(arg[3]);
@ -226,7 +223,6 @@ void ComputeTempCS::dof_compute()
double ComputeTempCS::compute_scalar()
{
int i;
double vthermal[3];
invoked_scalar = update->ntimestep;
@ -280,7 +276,6 @@ void ComputeTempCS::compute_vector()
double **v = atom->v;
int *mask = atom->mask;
tagint *molecule = atom->molecule;
int *type = atom->type;
double *mass = atom->mass;
double *rmass = atom->rmass;
@ -340,7 +335,7 @@ void ComputeTempCS::vcm_pairs()
double *partner = fix->vstore;
tagint partnerID;
for (int i = 0; i < nlocal; i++) {
for (i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) &&
(mask[i] & groupbit_c || mask[i] & groupbit_s)) {
if (rmass) massone = rmass[i];