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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5716 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-02-22 22:36:09 +00:00
parent 1d4a6440d1
commit 691894ab34
25 changed files with 1319 additions and 624 deletions
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16
src/USER-EFF/compute_ke_eff.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Andres Jaramillo-Botero (Caltech)
Contributing author: Andres Jaramillo-Botero
------------------------------------------------------------------------- */
#include "mpi.h"
@ -57,7 +57,6 @@ double ComputeKEEff::compute_scalar()
double **v = atom->v;
double *ervel = atom->ervel;
double *rmass = atom->rmass;
double *mass = atom->mass;
int *spin = atom->spin;
int *mask = atom->mask;
@ -66,19 +65,12 @@ double ComputeKEEff::compute_scalar()
double ke = 0.0;
if (rmass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
ke += rmass[i] * (v[i][0]*v[i][0] + v[i][1]*v[i][1] +
v[i][2]*v[i][2]);
if (spin[i]) ke += 0.75*rmass[i]*ervel[i]*ervel[i];
}
} else {
if (mass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
ke += mass[type[i]]*(v[i][0]*v[i][0] + v[i][1]*v[i][1] +
v[i][2]*v[i][2]);
if (spin[i]) ke += 0.75*mass[type[i]]*ervel[i]*ervel[i];
v[i][2]*v[i][2]);
if (abs(spin[i])==1) ke += 0.75*mass[type[i]]*ervel[i]*ervel[i];
}
}