133 lines
4.0 KiB
C++
133 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 "string.h"
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#include "compute_smd_ulsph_strain_rate.h"
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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 "force.h"
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#include "memory.h"
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#include "error.h"
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#include "pair.h"
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#include <Eigen/Eigen>
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using namespace Eigen;
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeSMDULSPHStrainRate::ComputeSMDULSPHStrainRate(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/ulsph_strain_rate command");
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peratom_flag = 1;
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size_peratom_cols = 6;
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nmax = 0;
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strain_rate_array = NULL;
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}
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/* ---------------------------------------------------------------------- */
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ComputeSMDULSPHStrainRate::~ComputeSMDULSPHStrainRate() {
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memory->sfree(strain_rate_array);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeSMDULSPHStrainRate::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/ulsph_strain_rate") == 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/ulsph_strain_rate");
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}
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/* ---------------------------------------------------------------------- */
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void ComputeSMDULSPHStrainRate::compute_peratom() {
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invoked_peratom = update->ntimestep;
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int *mask = atom->mask;
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// grow vector array if necessary
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if (atom->nlocal > nmax) {
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memory->destroy(strain_rate_array);
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nmax = atom->nmax;
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memory->create(strain_rate_array, nmax, size_peratom_cols, "stresstensorVector");
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array_atom = strain_rate_array;
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}
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int itmp = 0;
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Matrix3d *L = (Matrix3d *) force->pair->extract("smd/ulsph/velocityGradient_ptr", itmp);
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if (L == NULL) {
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error->all(FLERR,
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"compute smd/ulsph_strain_rate could not access any velocity gradients. Are the matching pair styles present?");
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}
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int nlocal = atom->nlocal;
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Matrix3d D;
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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D = 0.5 * (L[i] + L[i].transpose());
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strain_rate_array[i][0] = D(0, 0); // xx
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strain_rate_array[i][1] = D(1, 1); // yy
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strain_rate_array[i][2] = D(2, 2); // zz
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strain_rate_array[i][3] = D(0, 1); // xy
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strain_rate_array[i][4] = D(0, 2); // xz
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strain_rate_array[i][5] = D(1, 2); // yz
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} else {
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strain_rate_array[i][0] = 0.0;
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strain_rate_array[i][1] = 0.0;
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strain_rate_array[i][2] = 0.0;
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strain_rate_array[i][3] = 0.0;
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strain_rate_array[i][4] = 0.0;
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strain_rate_array[i][5] = 0.0;
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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 ComputeSMDULSPHStrainRate::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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/*
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* deviator of a tensor
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*/
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Matrix3d ComputeSMDULSPHStrainRate::Deviator(Matrix3d M) {
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Matrix3d eye;
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eye.setIdentity();
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eye *= M.trace() / 3.0;
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return M - eye;
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}
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