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add group handling to tally between two groups

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This commit is contained in:
Axel Kohlmeyer
2015-05-19 02:06:58 -04:00
parent e2092c09ed
commit 4ecbf6f456
2 changed files with 13 additions and 4 deletions
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15
src/compute_tally_stress.cpp
View File

@ -14,6 +14,7 @@
#include "string.h"
#include "compute_tally_stress.h"
#include "atom.h"
#include "group.h"
#include "pair.h"
#include "update.h"
#include "memory.h"
@ -27,7 +28,13 @@ using namespace LAMMPS_NS;
ComputeTallyStress::ComputeTallyStress(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 3) error->all(FLERR,"Illegal compute tally/stress command");
if (narg < 4) error->all(FLERR,"Illegal compute tally/stress command");
igroup2 = group->find(arg[3]);
if (igroup2 == -1)
error->all(FLERR,"Could not find compute tally/stress second group ID");
groupbit2 = group->bitmask[igroup2];
scalar_flag = 1;
vector_flag = 1;
peratom_flag = 1;
@ -38,6 +45,7 @@ ComputeTallyStress::ComputeTallyStress(LAMMPS *lmp, int narg, char **arg) :
extvector = 0;
size_vector = 6;
peflag = 1; // we need Pair::ev_tally() to be run
nmax = -1;
stress = NULL;
vector = new double[size_vector];
@ -70,6 +78,7 @@ void ComputeTallyStress::pair_tally_callback(int i, int j, int nlocal, int newto
double dx, double dy, double dz)
{
const int ntotal = atom->nlocal + atom->nghost;
const int * const mask = atom->mask;
// do setup work that needs to be done only once per timestep
@ -111,7 +120,7 @@ void ComputeTallyStress::pair_tally_callback(int i, int j, int nlocal, int newto
const double v5 = dy*dz*fpair;
if (newton || i < nlocal) {
if ((mask[i] & groupbit) && (newton || i < nlocal)) {
virial[0] += v0; stress[i][0] += v0;
virial[1] += v1; stress[i][1] += v1;
virial[2] += v2; stress[i][2] += v2;
@ -119,7 +128,7 @@ void ComputeTallyStress::pair_tally_callback(int i, int j, int nlocal, int newto
virial[4] += v4; stress[i][4] += v4;
virial[5] += v5; stress[i][5] += v5;
}
if (newton || j < nlocal) {
if ((mask[j] & groupbit) && (newton || j < nlocal)) {
virial[0] += v0; stress[j][0] += v0;
virial[1] += v1; stress[j][1] += v1;
virial[2] += v2; stress[j][2] += v2;

2
src/compute_tally_stress.h
View File

@ -47,7 +47,7 @@ class ComputeTallyStress : public Compute {
private:
bigint did_compute;
int nmax;
int nmax,igroup2,groupbit2;
double **stress;
double virial[6];
};