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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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24
src/CORESHELL/compute_temp_cs.cpp
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@ -16,10 +16,10 @@
(hendrik.heenen at mytum.com)
------------------------------------------------------------------------- */
#include "mpi.h"
#include "stdlib.h"
#include "string.h"
#include "math.h"
#include <mpi.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include "compute_temp_cs.h"
#include "atom.h"
#include "atom_vec.h"
@ -57,12 +57,12 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
// find and define groupbits for core and shell groups
cgroup = group->find(arg[3]);
if (cgroup == -1)
if (cgroup == -1)
error->all(FLERR,"Cannot find specified group ID for core particles");
groupbit_c = group->bitmask[cgroup];
sgroup = group->find(arg[4]);
if (sgroup == -1)
if (sgroup == -1)
error->all(FLERR,"Cannot find specified group ID for shell particles");
groupbit_s = group->bitmask[sgroup];
@ -228,9 +228,9 @@ double ComputeTempCS::compute_scalar()
vcm_pairs();
// calculate thermal scalar in respect to atom velocities as center-of-mass
// calculate thermal scalar in respect to atom velocities as center-of-mass
// velocities of its according core/shell pairs
double **v = atom->v;
int *mask = atom->mask;
int *type = atom->type;
@ -256,12 +256,12 @@ double ComputeTempCS::compute_scalar()
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
if (dof < 0.0 && natoms_temp > 0.0)
if (dof < 0.0 && natoms_temp > 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;
}
/* ---------------------------------------------------------------------- */
void ComputeTempCS::compute_vector()
@ -313,7 +313,7 @@ void ComputeTempCS::vcm_pairs()
maxatom = atom->nmax;
memory->create(vint,maxatom,3,"temp/cs:vint");
}
// vcm = COM velocity of each CS pair
// vint = internal velocity of each C/S atom, used as bias
@ -327,7 +327,7 @@ void ComputeTempCS::vcm_pairs()
tagint partnerID;
for (i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) &&
if ((mask[i] & groupbit) &&
(mask[i] & groupbit_c || mask[i] & groupbit_s)) {
if (rmass) massone = rmass[i];
else massone = mass[type[i]];