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lammps/src/USER-SMD/compute_smd_tlsph_defgrad.cpp
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compute_smd_tlsph_defgrad.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_tlsph_defgrad.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 <iostream>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <Eigen/Eigen>
using namespace Eigen;
using namespace std;
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeSMDTLSPHDefgrad::ComputeSMDTLSPHDefgrad(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg) {
if (narg != 3)
error->all(FLERR, "Illegal compute smd/tlsph_defgrad command");
peratom_flag = 1;
size_peratom_cols = 10;
nmax = 0;
defgradVector = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeSMDTLSPHDefgrad::~ComputeSMDTLSPHDefgrad() {
memory->sfree(defgradVector);
}
/* ---------------------------------------------------------------------- */
void ComputeSMDTLSPHDefgrad::init() {
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style, "smd/tlsph_defgrad") == 0)
count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR, "More than one compute smd/tlsph_defgrad");
}
/* ---------------------------------------------------------------------- */
void ComputeSMDTLSPHDefgrad::compute_peratom() {
double **defgrad = atom->smd_data_9;
Matrix3d F;
invoked_peratom = update->ntimestep;
// grow vector array if necessary
if (atom->nmax > nmax) {
memory->destroy(defgradVector);
nmax = atom->nmax;
memory->create(defgradVector, nmax, size_peratom_cols, "defgradVector");
array_atom = defgradVector;
}
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
F(0, 0) = defgrad[i][0];
F(0, 1) = defgrad[i][1];
F(0, 2) = defgrad[i][2];
F(1, 0) = defgrad[i][3];
F(1, 1) = defgrad[i][4];
F(1, 2) = defgrad[i][5];
F(2, 0) = defgrad[i][6];
F(2, 1) = defgrad[i][7];
F(2, 2) = defgrad[i][8];
defgradVector[i][0] = F(0, 0);
defgradVector[i][1] = F(0, 1);
defgradVector[i][2] = F(0, 2);
defgradVector[i][3] = F(1, 0);
defgradVector[i][4] = F(1, 1);
defgradVector[i][5] = F(1, 2);
defgradVector[i][6] = F(2, 0);
defgradVector[i][7] = F(2, 1);
defgradVector[i][8] = F(2, 2);
defgradVector[i][9] = F.determinant();
} else {
defgradVector[i][0] = 1.0;
defgradVector[i][1] = 0.0;
defgradVector[i][2] = 0.0;
defgradVector[i][3] = 0.0;
defgradVector[i][4] = 1.0;
defgradVector[i][5] = 0.0;
defgradVector[i][6] = 0.0;
defgradVector[i][7] = 0.0;
defgradVector[i][8] = 1.0;
defgradVector[i][9] = 1.0;
}
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double ComputeSMDTLSPHDefgrad::memory_usage() {
double bytes = size_peratom_cols * nmax * sizeof(double);
return bytes;
}
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