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/* ----------------------------------------------------------------------
*
* *** Smooth Mach Dynamics ***
*
* This file is part of the USER-SMD package for LAMMPS.
* Copyright (2014) Georg C. Ganzenmueller, georg.ganzenmueller@emi.fhg.de
* Fraunhofer Ernst-Mach Institute for High-Speed Dynamics, EMI,
* Eckerstrasse 4, D-79104 Freiburg i.Br, Germany.
*
* ----------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "compute_smd_triangle_vertices.h"
#include <cstring>
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
using namespace std;
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeSMDTriangleVertices::ComputeSMDTriangleVertices(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg) {
if (narg != 3)
error->all(FLERR, "Illegal compute smd/triangle_vertices command");
peratom_flag = 1;
size_peratom_cols = 9;
nmax = 0;
outputVector = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeSMDTriangleVertices::~ComputeSMDTriangleVertices() {
memory->sfree(outputVector);
}
/* ---------------------------------------------------------------------- */
void ComputeSMDTriangleVertices::init() {
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style, "smd/triangle_vertices") == 0)
count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR, "More than one compute smd/triangle_vertices");
}
/* ---------------------------------------------------------------------- */
void ComputeSMDTriangleVertices::compute_peratom() {
double **smd_data_9 = atom->smd_data_9;
tagint *mol = atom->molecule;
invoked_peratom = update->ntimestep;
// grow vector array if necessary
if (atom->nmax > nmax) {
memory->destroy(outputVector);
nmax = atom->nmax;
memory->create(outputVector, nmax, size_peratom_cols, "defgradVector");
array_atom = outputVector;
}
/*
* triangle vertices are stored using the smd_data_9 array ...
* this is a hack but ok for now as I do not have to create additional storage space
* all triangle particles have molecule id >= 65535
*/
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && (mol[i] >= 65535) ){
outputVector[i][0] = smd_data_9[i][0];
outputVector[i][1] = smd_data_9[i][1];
outputVector[i][2] = smd_data_9[i][2];
outputVector[i][3] = smd_data_9[i][3];
outputVector[i][4] = smd_data_9[i][4];
outputVector[i][5] = smd_data_9[i][5];
outputVector[i][6] = smd_data_9[i][6];
outputVector[i][7] = smd_data_9[i][7];
outputVector[i][8] = smd_data_9[i][8];
} else {
for (int j = 0; j < size_peratom_cols; j++) {
outputVector[i][j] = 0.0;
}
}
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double ComputeSMDTriangleVertices::memory_usage() {
double bytes = size_peratom_cols * nmax * sizeof(double);
return bytes;
}