146 lines
5.0 KiB
C++
146 lines
5.0 KiB
C++
// clang-format off
|
|
/* ----------------------------------------------------------------------
|
|
*
|
|
* *** Smooth Mach Dynamics ***
|
|
*
|
|
* This file is part of the MACHDYN 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
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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_tlsph_strain.h"
|
|
|
|
#include "atom.h"
|
|
#include "comm.h"
|
|
#include "error.h"
|
|
#include "force.h"
|
|
#include "memory.h"
|
|
#include "modify.h"
|
|
#include "pair.h"
|
|
#include "update.h"
|
|
|
|
#include <cstring>
|
|
#include <Eigen/Eigen> // IWYU pragma: export
|
|
|
|
using namespace Eigen;
|
|
using namespace std;
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeSMDTLSPHstrain::ComputeSMDTLSPHstrain(LAMMPS *lmp, int narg, char **arg) :
|
|
Compute(lmp, narg, arg) {
|
|
if (narg != 3)
|
|
error->all(FLERR, "Illegal compute smd/tlsph_strain command");
|
|
|
|
peratom_flag = 1;
|
|
size_peratom_cols = 6;
|
|
|
|
nmax = 0;
|
|
strainVector = nullptr;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeSMDTLSPHstrain::~ComputeSMDTLSPHstrain() {
|
|
memory->sfree(strainVector);
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeSMDTLSPHstrain::init() {
|
|
|
|
int count = 0;
|
|
for (int i = 0; i < modify->ncompute; i++)
|
|
if (strcmp(modify->compute[i]->style, "smd/tlsph_strain") == 0)
|
|
count++;
|
|
if (count > 1 && comm->me == 0)
|
|
error->warning(FLERR, "More than one compute smd/tlsph_strain");
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeSMDTLSPHstrain::compute_peratom() {
|
|
double **defgrad0 = atom->smd_data_9;
|
|
|
|
invoked_peratom = update->ntimestep;
|
|
|
|
// grow vector array if necessary
|
|
|
|
if (atom->nmax > nmax) {
|
|
memory->destroy(strainVector);
|
|
nmax = atom->nmax;
|
|
memory->create(strainVector, nmax, size_peratom_cols, "strainVector");
|
|
array_atom = strainVector;
|
|
}
|
|
|
|
// copy data to output array
|
|
int itmp = 0;
|
|
auto Fincr = (Matrix3d *) force->pair->extract("smd/tlsph/Fincr_ptr", itmp);
|
|
if (Fincr == nullptr) {
|
|
error->all(FLERR, "compute smd/tlsph_strain failed to access Fincr array");
|
|
}
|
|
|
|
int *mask = atom->mask;
|
|
int nlocal = atom->nlocal;
|
|
Matrix3d E, eye, Ftotal, F0;
|
|
eye.setIdentity();
|
|
|
|
for (int i = 0; i < nlocal; i++) {
|
|
if (mask[i] & groupbit) {
|
|
|
|
// old deformation gradient
|
|
F0(0, 0) = defgrad0[i][0];
|
|
F0(0, 1) = defgrad0[i][1];
|
|
F0(0, 2) = defgrad0[i][2];
|
|
F0(1, 0) = defgrad0[i][3];
|
|
F0(1, 1) = defgrad0[i][4];
|
|
F0(1, 2) = defgrad0[i][5];
|
|
F0(2, 0) = defgrad0[i][6];
|
|
F0(2, 1) = defgrad0[i][7];
|
|
F0(2, 2) = defgrad0[i][8];
|
|
|
|
// compute current total deformation gradient
|
|
Ftotal = F0 * Fincr[i]; // this is the total deformation gradient: reference deformation times incremental deformation
|
|
|
|
|
|
E = 0.5 * (Ftotal.transpose() * Ftotal - eye); // Green-Lagrange strain
|
|
strainVector[i][0] = E(0, 0);
|
|
strainVector[i][1] = E(1, 1);
|
|
strainVector[i][2] = E(2, 2);
|
|
strainVector[i][3] = E(0, 1);
|
|
strainVector[i][4] = E(0, 2);
|
|
strainVector[i][5] = E(1, 2);
|
|
} else {
|
|
for (int j = 0; j < size_peratom_cols; j++) {
|
|
strainVector[i][j] = 0.0;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
memory usage of local atom-based array
|
|
------------------------------------------------------------------------- */
|
|
|
|
double ComputeSMDTLSPHstrain::memory_usage() {
|
|
double bytes = (double)size_peratom_cols * nmax * sizeof(double);
|
|
return bytes;
|
|
}
|