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lammps/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp
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compute_smd_ulsph_strain_rate.cpp
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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 <string.h>
#include "compute_smd_ulsph_strain_rate.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "error.h"
#include "pair.h"
#include <Eigen/Eigen>
using namespace Eigen;
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeSMDULSPHStrainRate::ComputeSMDULSPHStrainRate(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg) {
if (narg != 3)
error->all(FLERR, "Illegal compute smd/ulsph_strain_rate command");
peratom_flag = 1;
size_peratom_cols = 6;
nmax = 0;
strain_rate_array = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeSMDULSPHStrainRate::~ComputeSMDULSPHStrainRate() {
memory->sfree(strain_rate_array);
}
/* ---------------------------------------------------------------------- */
void ComputeSMDULSPHStrainRate::init() {
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style, "smd/ulsph_strain_rate") == 0)
count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR, "More than one compute smd/ulsph_strain_rate");
}
/* ---------------------------------------------------------------------- */
void ComputeSMDULSPHStrainRate::compute_peratom() {
invoked_peratom = update->ntimestep;
int *mask = atom->mask;
// grow vector array if necessary
if (atom->nmax > nmax) {
memory->destroy(strain_rate_array);
nmax = atom->nmax;
memory->create(strain_rate_array, nmax, size_peratom_cols, "stresstensorVector");
array_atom = strain_rate_array;
}
int itmp = 0;
Matrix3d *L = (Matrix3d *) force->pair->extract("smd/ulsph/velocityGradient_ptr", itmp);
if (L == NULL) {
error->all(FLERR,
"compute smd/ulsph_strain_rate could not access any velocity gradients. Are the matching pair styles present?");
}
int nlocal = atom->nlocal;
Matrix3d D;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
D = 0.5 * (L[i] + L[i].transpose());
strain_rate_array[i][0] = D(0, 0); // xx
strain_rate_array[i][1] = D(1, 1); // yy
strain_rate_array[i][2] = D(2, 2); // zz
strain_rate_array[i][3] = D(0, 1); // xy
strain_rate_array[i][4] = D(0, 2); // xz
strain_rate_array[i][5] = D(1, 2); // yz
} else {
strain_rate_array[i][0] = 0.0;
strain_rate_array[i][1] = 0.0;
strain_rate_array[i][2] = 0.0;
strain_rate_array[i][3] = 0.0;
strain_rate_array[i][4] = 0.0;
strain_rate_array[i][5] = 0.0;
}
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double ComputeSMDULSPHStrainRate::memory_usage() {
double bytes = size_peratom_cols * nmax * sizeof(double);
return bytes;
}
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