57 lines
1.1 KiB
C++
57 lines
1.1 KiB
C++
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#include "compute_momentum.h"
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#include <mpi.h>
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#include "atom.h"
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#include "error.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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ComputeMomentum::ComputeMomentum(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg != 3) error->all(FLERR,"Illegal compute momentum command");
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vector_flag = 1;
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size_vector = 3;
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extvector = 1;
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vector = new double[size_vector];
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}
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ComputeMomentum::~ComputeMomentum() {
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delete[] vector;
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}
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void ComputeMomentum::init()
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{
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}
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void ComputeMomentum::compute_vector()
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{
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invoked_vector = update->ntimestep;
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double **v = atom->v;
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double *rmass = atom->rmass;
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double *mass = atom->mass;
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int *mask = atom->mask;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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double mom[3] = {0.0, 0.0, 0.0};
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if (rmass) {
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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for(int j = 0; j < 3; ++j)
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mom[j] += rmass[i] * v[i][j];
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}
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} else {
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit)
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for(int j = 0; j < 3; ++j)
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mom[j] += mass[type[i]] * v[i][j];
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}
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MPI_Allreduce(&mom, vector, 3, MPI_DOUBLE, MPI_SUM, world);
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}
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