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