atom_vec_smd.cpp
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Created: Mon, Jul 21, 12:18

atom_vec_smd.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 <math.h>
	#include <stdlib.h>
	#include <string.h>
	#include "atom_vec_smd.h"
	#include "atom.h"
	#include "comm.h"
	#include "domain.h"
	#include "modify.h"
	#include "force.h"
	#include "fix.h"
	#include "fix_adapt.h"
	#include "math_const.h"
	#include "memory.h"
	#include "error.h"

	using namespace LAMMPS_NS;
	using namespace MathConst;
	#define NMAT_FULL 9
	#define NMAT_SYMM 6

	/* ---------------------------------------------------------------------- */

	AtomVecSMD::AtomVecSMD(LAMMPS *lmp) :
	AtomVec(lmp) {
	molecular = 0;

	comm_x_only = 0;
	comm_f_only = 0;
	size_forward = 6; // variables that are changed by time integration
	size_reverse = 4; // f[3] + de
	size_border = 31;
	size_velocity = 6; // v + vest
	size_data_atom = 13; // 7 + 3 x0 + 3 x
	size_data_vel = 4;
	xcol_data = 11;

	atom->radius_flag = 1;
	atom->rmass_flag = 1;
	atom->vfrac_flag = 1;
	atom->contact_radius_flag = 1;
	atom->molecule_flag = 1;
	atom->smd_data_9_flag = 1;
	atom->e_flag = 1;
	atom->vest_flag = 1;
	atom->smd_stress_flag = 1;
	atom->eff_plastic_strain_flag = 1;
	atom->x0_flag = 1;
	atom->damage_flag = 1;
	atom->eff_plastic_strain_rate_flag = 1;

	forceclearflag = 1;

	atom->smd_flag = 1;
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecSMD::init() {
	AtomVec::init();

	// do nothing here
	}

	/* ----------------------------------------------------------------------
	grow atom arrays
	n = 0 grows arrays by a chunk
	n > 0 allocates arrays to size n
	------------------------------------------------------------------------- */

	void AtomVecSMD::grow(int n) {
	if (n == 0)
	grow_nmax();
	else
	nmax = n;
	atom->nmax = nmax;
	if (nmax < 0 \|\| nmax > MAXSMALLINT)
	error->one(FLERR, "Per-processor system is too big");

	//printf("in grow, nmax is now %d\n", nmax);

	tag = memory->grow(atom->tag, nmax, "atom:tag");
	type = memory->grow(atom->type, nmax, "atom:type");
	mask = memory->grow(atom->mask, nmax, "atom:mask");
	image = memory->grow(atom->image, nmax, "atom:image");
	x = memory->grow(atom->x, nmax, 3, "atom:x");
	v = memory->grow(atom->v, nmax, 3, "atom:v");

	f = memory->grow(atom->f, nmax * comm->nthreads, 3, "atom:f");
	de = memory->grow(atom->de, nmax * comm->nthreads, "atom:de");

	vfrac = memory->grow(atom->vfrac, nmax, "atom:vfrac");
	rmass = memory->grow(atom->rmass, nmax, "atom:rmass");
	x0 = memory->grow(atom->x0, nmax, 3, "atom:x0");
	radius = memory->grow(atom->radius, nmax, "atom:radius");
	contact_radius = memory->grow(atom->contact_radius, nmax, "atom:contact_radius");
	molecule = memory->grow(atom->molecule, nmax, "atom:molecule");
	smd_data_9 = memory->grow(atom->smd_data_9, nmax, NMAT_FULL, "atom:defgrad_old");
	e = memory->grow(atom->e, nmax, "atom:e");
	vest = memory->grow(atom->vest, nmax, 3, "atom:vest");
	tlsph_stress = memory->grow(atom->smd_stress, nmax, NMAT_SYMM, "atom:tlsph_stress");
	eff_plastic_strain = memory->grow(atom->eff_plastic_strain, nmax, "atom:eff_plastic_strain");
	eff_plastic_strain_rate = memory->grow(atom->eff_plastic_strain_rate, nmax, "atom:eff_plastic_strain_rate");
	damage = memory->grow(atom->damage, nmax, "atom:damage");

	if (atom->nextra_grow)
	for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
	modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
	}

	/* ----------------------------------------------------------------------
	reset local array ptrs
	------------------------------------------------------------------------- */

	void AtomVecSMD::grow_reset() {
	tag = atom->tag;
	type = atom->type;
	mask = atom->mask;
	image = atom->image;
	x = atom->x;
	v = atom->v;
	f = atom->f;
	radius = atom->radius;
	rmass = atom->rmass;

	vfrac = atom->vfrac;
	x0 = atom->x0;
	contact_radius = atom->contact_radius;
	molecule = atom->molecule;
	smd_data_9 = atom->smd_data_9;
	e = atom->e;
	de = atom->de;
	tlsph_stress = atom->smd_stress;
	eff_plastic_strain = atom->eff_plastic_strain;
	eff_plastic_strain_rate = atom->eff_plastic_strain_rate;
	damage = atom->damage;
	vest = atom->vest;
	}

	/* ----------------------------------------------------------------------
	copy atom I info to atom J
	------------------------------------------------------------------------- */

	void AtomVecSMD::copy(int i, int j, int delflag) {
	tag[j] = tag[i];
	type[j] = type[i];
	mask[j] = mask[i];
	image[j] = image[i];
	x[j][0] = x[i][0];
	x[j][1] = x[i][1];
	x[j][2] = x[i][2];
	v[j][0] = v[i][0];
	v[j][1] = v[i][1];
	v[j][2] = v[i][2];

	vfrac[j] = vfrac[i];
	rmass[j] = rmass[i];
	x0[j][0] = x0[i][0];
	x0[j][1] = x0[i][1];
	x0[j][2] = x0[i][2];
	radius[j] = radius[i];
	contact_radius[j] = contact_radius[i];
	molecule[j] = molecule[i];
	e[j] = e[i];
	eff_plastic_strain[j] = eff_plastic_strain[i];
	eff_plastic_strain_rate[j] = eff_plastic_strain_rate[i];
	vest[j][0] = vest[i][0];
	vest[j][1] = vest[i][1];
	vest[j][2] = vest[i][2];

	for (int k = 0; k < NMAT_FULL; k++) {
	smd_data_9[j][k] = smd_data_9[i][k];
	}

	for (int k = 0; k < NMAT_SYMM; k++) {
	tlsph_stress[j][k] = tlsph_stress[i][k];
	}

	damage[j] = damage[i];

	if (atom->nextra_grow)
	for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
	modify->fix[atom->extra_grow[iextra]]->copy_arrays(i, j, delflag);
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::pack_comm(int n, int list, double buf, int pbc_flag, int *pbc) {
	error->one(FLERR, "atom vec tlsph can only be used with ghost velocities turned on");
	return -1;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::pack_comm_vel(int n, int list, double buf, int pbc_flag, int *pbc) {
	// communicate quantities to ghosts, which are changed by time-integration AND are required on ghost atoms.

	//no need to pack stress or defgrad information here, as these quantities are not required for ghost atoms.
	// Inside pair_style tlsph, these quantities are computed and communicated to ghosts.

	// no need to communicate x0 here, as it is not changed by time integration
	// if x0 is changed when the ref config is updated, this communication is performed in the fix_integrate/tlsph
	// similarily, rmass could be removed here.
	// radius should be communicated here for future time-integration of the radius with ulsph (not implemented yet)
	int i, j, m;
	double dx, dy, dz, dvx, dvy, dvz;

	m = 0;
	if (pbc_flag == 0) {
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0];
	buf[m++] = x[j][1];
	buf[m++] = x[j][2]; //3
	buf[m++] = radius[j];
	buf[m++] = vfrac[j]; // 5
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2]; // 8

	buf[m++] = vest[j][0];
	buf[m++] = vest[j][1];
	buf[m++] = vest[j][2]; // 11
	buf[m++] = e[j]; // 12

	}
	} else {
	if (domain->triclinic == 0) {
	dx = pbc[0] * domain->xprd;
	dy = pbc[1] * domain->yprd;
	dz = pbc[2] * domain->zprd;
	} else {
	dx = pbc[0] * domain->xprd + pbc[5] * domain->xy + pbc[4] * domain->xz;
	dy = pbc[1] * domain->yprd + pbc[3] * domain->yz;
	dz = pbc[2] * domain->zprd;
	}
	if (!deform_vremap) {
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0] + dx;
	buf[m++] = x[j][1] + dy;
	buf[m++] = x[j][2] + dz;
	buf[m++] = radius[j];
	buf[m++] = vfrac[j];
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2]; // 8

	buf[m++] = vest[j][0];
	buf[m++] = vest[j][1];
	buf[m++] = vest[j][2]; // 11
	buf[m++] = e[j]; // 12

	}
	} else {
	dvx = pbc[0] * h_rate[0] + pbc[5] * h_rate[5] + pbc[4] * h_rate[4];
	dvy = pbc[1] * h_rate[1] + pbc[3] * h_rate[3];
	dvz = pbc[2] * h_rate[2];
	// printf("\ndvx = %f, dvy=%f, dvz=%f\n", dvx, dvy, dvz);
	// printf("dx = %f, dy=%f, dz=%f\n", dx, dy, dz);
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0] + dx;
	buf[m++] = x[j][1] + dy;
	buf[m++] = x[j][2] + dz;
	buf[m++] = radius[j];
	buf[m++] = vfrac[j];
	if (mask[i] & deform_groupbit) {
	buf[m++] = v[j][0] + dvx;
	buf[m++] = v[j][1] + dvy;
	buf[m++] = v[j][2] + dvz;
	buf[m++] = vest[j][0] + dvx;
	buf[m++] = vest[j][1] + dvy;
	buf[m++] = vest[j][2] + dvz;
	} else {
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2]; // 8
	buf[m++] = vest[j][0];
	buf[m++] = vest[j][1];
	buf[m++] = vest[j][2]; // 11
	}

	buf[m++] = e[j]; // 12

	}
	}
	}

	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::pack_comm_hybrid(int n, int list, double buf) {
	int i, j, m;

	m = 0;
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = radius[j];
	buf[m++] = vfrac[j];
	buf[m++] = vest[j][0];
	buf[m++] = vest[j][1];
	buf[m++] = vest[j][2];
	buf[m++] = e[j];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecSMD::unpack_comm(int n, int first, double *buf) {
	error->one(FLERR, "atom vec tlsph can only be used with ghost velocities turned on");
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecSMD::unpack_comm_vel(int n, int first, double *buf) {
	int i, m, last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	x[i][0] = buf[m++];
	x[i][1] = buf[m++];
	x[i][2] = buf[m++]; //3
	radius[i] = buf[m++];
	vfrac[i] = buf[m++]; // 5
	v[i][0] = buf[m++];
	v[i][1] = buf[m++];
	v[i][2] = buf[m++]; // 8

	vest[i][0] = buf[m++];
	vest[i][1] = buf[m++];
	vest[i][2] = buf[m++]; // 11
	e[i] = buf[m++];

	}
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::unpack_comm_hybrid(int n, int first, double *buf) {
	int i, m, last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	radius[i] = buf[m++];
	vfrac[i] = buf[m++];
	vest[i][0] = buf[m++];
	vest[i][1] = buf[m++];
	vest[i][2] = buf[m++];
	e[i] = buf[m++];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::pack_reverse(int n, int first, double *buf) {
	int i, m, last;

	printf("in pack_reverse\n");

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	buf[m++] = f[i][0];
	buf[m++] = f[i][1];
	buf[m++] = f[i][2];
	buf[m++] = de[i];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::pack_reverse_hybrid(int n, int first, double *buf) {
	int i, m, last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	buf[m++] = de[i];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecSMD::unpack_reverse(int n, int list, double buf) {
	int i, j, m;

	m = 0;
	for (i = 0; i < n; i++) {
	j = list[i];
	f[j][0] += buf[m++];
	f[j][1] += buf[m++];
	f[j][2] += buf[m++];
	de[j] += buf[m++];
	}
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::unpack_reverse_hybrid(int n, int list, double buf) {
	int i, j, m;

	m = 0;
	for (i = 0; i < n; i++) {
	j = list[i];
	de[j] += buf[m++];
	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::pack_border(int n, int list, double buf, int pbc_flag, int *pbc) {
	error->one(FLERR, "atom vec tlsph can only be used with ghost velocities turned on");
	return -1;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::pack_border_vel(int n, int list, double buf, int pbc_flag, int *pbc) {
	int i, j, m;
	double dx, dy, dz, dvx, dvy, dvz;

	//printf("AtomVecSMD::pack_border_vel\n");

	m = 0;
	if (pbc_flag == 0) {
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0];
	buf[m++] = x[j][1];
	buf[m++] = x[j][2]; // 3
	buf[m++] = x0[j][0];
	buf[m++] = x0[j][1];
	buf[m++] = x0[j][2]; // 6
	buf[m++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = ubuf(molecule[j]).d; // 10
	buf[m++] = radius[j];
	buf[m++] = rmass[j];
	buf[m++] = vfrac[j];
	buf[m++] = contact_radius[j];
	buf[m++] = e[j];
	buf[m++] = eff_plastic_strain[j]; // 16

	for (int k = 0; k < NMAT_FULL; k++) {
	buf[m++] = smd_data_9[j][k];
	} // 25

	for (int k = 0; k < NMAT_SYMM; k++) {
	buf[m++] = tlsph_stress[j][k];
	} // 31

	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2]; // 34
	buf[m++] = vest[j][0];
	buf[m++] = vest[j][1];
	buf[m++] = vest[j][2]; // 37
	}
	} else {

	if (domain->triclinic == 0) {
	dx = pbc[0] * domain->xprd;
	dy = pbc[1] * domain->yprd;
	dz = pbc[2] * domain->zprd;
	} else {
	dx = pbc[0];
	dy = pbc[1];
	dz = pbc[2];
	}
	if (!deform_vremap) {
	//printf("dx = %f\n", dx);
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0] + dx;
	buf[m++] = x[j][1] + dy;
	buf[m++] = x[j][2] + dz; // 3
	buf[m++] = x0[j][0]; // this is correct
	buf[m++] = x0[j][1];
	buf[m++] = x0[j][2]; // 6
	buf[m++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = ubuf(molecule[j]).d; // 10
	buf[m++] = radius[j];
	buf[m++] = rmass[j];
	buf[m++] = vfrac[j];
	buf[m++] = contact_radius[j];
	buf[m++] = e[j];
	buf[m++] = eff_plastic_strain[j]; // 17

	for (int k = 0; k < NMAT_FULL; k++) {
	buf[m++] = smd_data_9[j][k];
	} // 26

	for (int k = 0; k < NMAT_SYMM; k++) {
	buf[m++] = tlsph_stress[j][k];
	} // 32

	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2]; // 35
	buf[m++] = vest[j][0];
	buf[m++] = vest[j][1];
	buf[m++] = vest[j][2]; // 38

	}
	} else {
	dvx = pbc[0] * h_rate[0] + pbc[5] * h_rate[5] + pbc[4] * h_rate[4];
	dvy = pbc[1] * h_rate[1] + pbc[3] * h_rate[3];
	dvz = pbc[2] * h_rate[2];
	// printf("\ndvx = %f, dvy=%f, dvz=%f\n", dvx, dvy, dvz);
	// printf("dx = %f, dy=%f, dz=%f\n", dx, dy, dz);
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = x[j][0] + dx;
	buf[m++] = x[j][1] + dy;
	buf[m++] = x[j][2] + dz; // 3
	buf[m++] = x0[j][0];
	buf[m++] = x0[j][1];
	buf[m++] = x0[j][2]; // 6
	buf[m++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = ubuf(molecule[j]).d; // 10
	buf[m++] = radius[j];
	buf[m++] = rmass[j];
	buf[m++] = vfrac[j];
	buf[m++] = contact_radius[j];
	buf[m++] = e[j];
	buf[m++] = eff_plastic_strain[j]; // 16

	for (int k = 0; k < NMAT_FULL; k++) {
	buf[m++] = smd_data_9[j][k];
	} // 25

	for (int k = 0; k < NMAT_SYMM; k++) {
	buf[m++] = tlsph_stress[j][k];
	} // 31

	if (mask[i] & deform_groupbit) {
	buf[m++] = v[j][0] + dvx;
	buf[m++] = v[j][1] + dvy;
	buf[m++] = v[j][2] + dvz; // 34
	buf[m++] = vest[j][0] + dvx;
	buf[m++] = vest[j][1] + dvy;
	buf[m++] = vest[j][2] + dvz; // 37

	} else {
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2]; // 34
	buf[m++] = vest[j][0];
	buf[m++] = vest[j][1];
	buf[m++] = vest[j][2]; // 37
	}

	}
	}
	}

	if (atom->nextra_border)
	for (int iextra = 0; iextra < atom->nextra_border; iextra++)
	m += modify->fix[atom->extra_border[iextra]]->pack_border(n, list, &buf[m]);

	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::pack_border_hybrid(int n, int list, double buf) {
	int i, j, m;

	m = 0;
	for (i = 0; i < n; i++) {
	j = list[i];

	buf[m++] = x0[j][0];
	buf[m++] = x0[j][1];
	buf[m++] = x0[j][2]; // 3
	buf[m++] = ubuf(molecule[j]).d; // 4
	buf[m++] = radius[j];
	buf[m++] = rmass[j];
	buf[m++] = vfrac[j];
	buf[m++] = contact_radius[j];
	buf[m++] = e[j];
	buf[m++] = eff_plastic_strain[j]; // 11

	for (int k = 0; k < NMAT_FULL; k++) {
	buf[m++] = smd_data_9[j][k];
	} // 20

	for (int k = 0; k < NMAT_SYMM; k++) {
	buf[m++] = tlsph_stress[j][k];
	} // 26

	}
	return m;
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecSMD::unpack_border(int n, int first, double *buf) {
	error->one(FLERR, "atom vec tlsph can only be used with ghost velocities turned on");
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecSMD::unpack_border_vel(int n, int first, double *buf) {
	int i, m, last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	if (i == nmax)
	grow(0);
	x[i][0] = buf[m++];
	x[i][1] = buf[m++];
	x[i][2] = buf[m++]; // 3
	x0[i][0] = buf[m++];
	x0[i][1] = buf[m++];
	x0[i][2] = buf[m++]; // 6
	tag[i] = (tagint) ubuf(buf[m++]).i;
	type[i] = (int) ubuf(buf[m++]).i;
	mask[i] = (int) ubuf(buf[m++]).i;
	molecule[i] = (tagint) ubuf(buf[m++]).i; // 10

	radius[i] = buf[m++];
	rmass[i] = buf[m++];
	vfrac[i] = buf[m++];
	contact_radius[i] = buf[m++];
	e[i] = buf[m++];
	eff_plastic_strain[i] = buf[m++]; // 16

	for (int k = 0; k < NMAT_FULL; k++) {
	smd_data_9[i][k] = buf[m++];
	} // 25

	for (int k = 0; k < NMAT_SYMM; k++) {
	tlsph_stress[i][k] = buf[m++];
	} // 31

	v[i][0] = buf[m++];
	v[i][1] = buf[m++];
	v[i][2] = buf[m++]; // 34
	vest[i][0] = buf[m++];
	vest[i][1] = buf[m++];
	vest[i][2] = buf[m++]; // 37
	}

	if (atom->nextra_border)
	for (int iextra = 0; iextra < atom->nextra_border; iextra++)
	m += modify->fix[atom->extra_border[iextra]]->unpack_border(n, first, &buf[m]);
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::unpack_border_hybrid(int n, int first, double *buf) {
	int i, m, last;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	x0[i][0] = buf[m++];
	x0[i][1] = buf[m++];
	x0[i][2] = buf[m++]; // 3
	molecule[i] = (tagint) ubuf(buf[m++]).i; // 4
	radius[i] = buf[m++];
	rmass[i] = buf[m++];
	vfrac[i] = buf[m++];
	contact_radius[i] = buf[m++];
	e[i] = buf[m++];
	eff_plastic_strain[i] = buf[m++]; // 11

	for (int k = 0; k < NMAT_FULL; k++) {
	smd_data_9[i][k] = buf[m++];
	} // 20

	for (int k = 0; k < NMAT_SYMM; k++) {
	tlsph_stress[i][k] = buf[m++];
	} // 26
	}
	return m;
	}

	/* ----------------------------------------------------------------------
	pack data for atom I for sending to another proc
	xyz must be 1st 3 values, so comm::exchange() can test on them
	------------------------------------------------------------------------- */

	int AtomVecSMD::pack_exchange(int i, double *buf) {
	int m = 1;

	//printf("in AtomVecSMD::pack_exchange tag %d\n", tag[i]);

	buf[m++] = x[i][0];
	buf[m++] = x[i][1];
	buf[m++] = x[i][2]; // 3
	buf[m++] = x0[i][0];
	buf[m++] = x0[i][1];
	buf[m++] = x0[i][2]; // 6
	buf[m++] = ubuf(tag[i]).d;
	buf[m++] = ubuf(type[i]).d;
	buf[m++] = ubuf(mask[i]).d;
	buf[m++] = ubuf(image[i]).d;
	buf[m++] = ubuf(molecule[i]).d; // 11
	buf[m++] = radius[i];
	buf[m++] = rmass[i];
	buf[m++] = vfrac[i];
	buf[m++] = contact_radius[i];
	buf[m++] = e[i];
	buf[m++] = eff_plastic_strain[i]; // 18
	buf[m++] = eff_plastic_strain_rate[i]; // 19

	for (int k = 0; k < NMAT_FULL; k++) {
	buf[m++] = smd_data_9[i][k];
	} // 27

	for (int k = 0; k < NMAT_SYMM; k++) {
	buf[m++] = tlsph_stress[i][k];
	} // 33

	buf[m++] = v[i][0];
	buf[m++] = v[i][1];
	buf[m++] = v[i][2]; // 36
	buf[m++] = vest[i][0];
	buf[m++] = vest[i][1];
	buf[m++] = vest[i][2]; // 39

	buf[m++] = damage[i];

	if (atom->nextra_grow)
	for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
	m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i, &buf[m]);

	buf[0] = m;
	return m;
	}

	/* ---------------------------------------------------------------------- */

	int AtomVecSMD::unpack_exchange(double *buf) {
	int nlocal = atom->nlocal;
	if (nlocal == nmax)
	grow(0);

	int m = 1;

	x[nlocal][0] = buf[m++];
	x[nlocal][1] = buf[m++];
	x[nlocal][2] = buf[m++]; // 3
	x0[nlocal][0] = buf[m++];
	x0[nlocal][1] = buf[m++];
	x0[nlocal][2] = buf[m++]; // 6
	tag[nlocal] = (tagint) ubuf(buf[m++]).i;
	type[nlocal] = (int) ubuf(buf[m++]).i;
	mask[nlocal] = (int) ubuf(buf[m++]).i;
	image[nlocal] = (imageint) ubuf(buf[m++]).i;
	molecule[nlocal] = (tagint) ubuf(buf[m++]).i; // 11

	radius[nlocal] = buf[m++];
	rmass[nlocal] = buf[m++];
	vfrac[nlocal] = buf[m++];
	contact_radius[nlocal] = buf[m++];
	e[nlocal] = buf[m++];
	eff_plastic_strain[nlocal] = buf[m++]; // 18
	eff_plastic_strain_rate[nlocal] = buf[m++]; // 19

	for (int k = 0; k < NMAT_FULL; k++) {
	smd_data_9[nlocal][k] = buf[m++];
	} // 27

	for (int k = 0; k < NMAT_SYMM; k++) {
	tlsph_stress[nlocal][k] = buf[m++];
	} // 33

	v[nlocal][0] = buf[m++];
	v[nlocal][1] = buf[m++];
	v[nlocal][2] = buf[m++]; // 36
	vest[nlocal][0] = buf[m++];
	vest[nlocal][1] = buf[m++];
	vest[nlocal][2] = buf[m++]; // 39

	damage[nlocal] = buf[m++]; //40

	if (atom->nextra_grow)
	for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
	m += modify->fix[atom->extra_grow[iextra]]->unpack_exchange(nlocal, &buf[m]);

	atom->nlocal++;
	return m;
	}

	/* ----------------------------------------------------------------------
	size of restart data for all atoms owned by this proc
	include extra data stored by fixes
	------------------------------------------------------------------------- */

	int AtomVecSMD::size_restart() {
	int i;

	int nlocal = atom->nlocal;
	int n = 43 * nlocal; // count pack_restart + 1 (size of buffer)

	if (atom->nextra_restart)
	for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
	for (i = 0; i < nlocal; i++)
	n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);

	return n;
	}

	/* ----------------------------------------------------------------------
	pack atom I's data for restart file including extra quantities
	xyz must be 1st 3 values, so that read_restart can test on them
	molecular types may be negative, but write as positive
	------------------------------------------------------------------------- */
	int AtomVecSMD::pack_restart(int i, double *buf) {
	int m = 1; // 1

	buf[m++] = x[i][0];
	buf[m++] = x[i][1];
	buf[m++] = x[i][2]; // 4
	buf[m++] = x0[i][0];
	buf[m++] = x0[i][1];
	buf[m++] = x0[i][2]; // 7
	buf[m++] = ubuf(tag[i]).d;
	buf[m++] = ubuf(type[i]).d;
	buf[m++] = ubuf(mask[i]).d; // 10
	buf[m++] = ubuf(image[i]).d;
	buf[m++] = ubuf(molecule[i]).d;
	buf[m++] = radius[i];
	buf[m++] = rmass[i];
	buf[m++] = vfrac[i]; // 15
	buf[m++] = contact_radius[i];
	buf[m++] = e[i];
	buf[m++] = eff_plastic_strain[i];
	buf[m++] = eff_plastic_strain_rate[i]; // 19

	for (int k = 0; k < NMAT_FULL; k++) {
	buf[m++] = smd_data_9[i][k];
	} // 28

	for (int k = 0; k < NMAT_SYMM; k++) {
	buf[m++] = tlsph_stress[i][k];
	} // 34

	buf[m++] = v[i][0];
	buf[m++] = v[i][1];
	buf[m++] = v[i][2]; // 37
	buf[m++] = vest[i][0];
	buf[m++] = vest[i][1];
	buf[m++] = vest[i][2]; // 40

	buf[m++] = damage[i]; // 41

	if (atom->nextra_restart)
	for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
	m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i, &buf[m]);

	buf[0] = m;
	return m;
	}

	/* ----------------------------------------------------------------------
	unpack data for one atom from restart file including extra quantities
	------------------------------------------------------------------------- */

	int AtomVecSMD::unpack_restart(double *buf) {
	int nlocal = atom->nlocal;
	if (nlocal == nmax) {
	grow(0);
	if (atom->nextra_store)
	memory->grow(atom->extra, nmax, atom->nextra_store, "atom:extra");
	}

	int m = 1;

	x[nlocal][0] = buf[m++];
	x[nlocal][1] = buf[m++];
	x[nlocal][2] = buf[m++]; // 3
	x0[nlocal][0] = buf[m++];
	x0[nlocal][1] = buf[m++];
	x0[nlocal][2] = buf[m++]; // 6
	tag[nlocal] = (tagint) ubuf(buf[m++]).i;
	type[nlocal] = (int) ubuf(buf[m++]).i;
	mask[nlocal] = (int) ubuf(buf[m++]).i;
	image[nlocal] = (imageint) ubuf(buf[m++]).i;
	molecule[nlocal] = (tagint) ubuf(buf[m++]).i; // 11

	radius[nlocal] = buf[m++];
	rmass[nlocal] = buf[m++];
	vfrac[nlocal] = buf[m++]; //14
	contact_radius[nlocal] = buf[m++]; //15
	e[nlocal] = buf[m++];
	eff_plastic_strain[nlocal] = buf[m++]; // 18
	eff_plastic_strain_rate[nlocal] = buf[m++]; // 29

	for (int k = 0; k < NMAT_FULL; k++) {
	smd_data_9[nlocal][k] = buf[m++];
	} // 28

	for (int k = 0; k < NMAT_SYMM; k++) {
	tlsph_stress[nlocal][k] = buf[m++];
	} // 34

	v[nlocal][0] = buf[m++];
	v[nlocal][1] = buf[m++];
	v[nlocal][2] = buf[m++]; // 37
	vest[nlocal][0] = buf[m++];
	vest[nlocal][1] = buf[m++];
	vest[nlocal][2] = buf[m++]; // 40

	damage[nlocal] = buf[m++]; //41

	//printf("nlocal in restart is %d\n", nlocal);

	double **extra = atom->extra;
	if (atom->nextra_store) {
	int size = static_cast<int>(buf[0]) - m;
	for (int i = 0; i < size; i++)
	extra[nlocal][i] = buf[m++];
	}

	atom->nlocal++;

	//printf("returning m=%d in unpack_restart\n", m);

	return m;
	}

	/* ----------------------------------------------------------------------
	create one atom of itype at coord
	set other values to defaults
	------------------------------------------------------------------------- */

	void AtomVecSMD::create_atom(int itype, double *coord) {
	int nlocal = atom->nlocal;
	if (nlocal == nmax) {
	printf("nlocal = %d, nmax = %d, calling grow\n", nlocal, nmax);
	grow(0);
	printf("... finished growing\n");
	}

	tag[nlocal] = 0;
	type[nlocal] = itype;
	x[nlocal][0] = coord[0];
	x[nlocal][1] = coord[1];
	x[nlocal][2] = coord[2];
	x0[nlocal][0] = coord[0];
	x0[nlocal][1] = coord[1];
	x0[nlocal][2] = coord[2];
	mask[nlocal] = 1;
	image[nlocal] = ((imageint) IMGMAX << IMG2BITS) \| ((imageint) IMGMAX << IMGBITS) \| IMGMAX;
	v[nlocal][0] = 0.0;
	v[nlocal][1] = 0.0;
	v[nlocal][2] = 0.0;
	vest[nlocal][0] = 0.0;
	vest[nlocal][1] = 0.0;
	vest[nlocal][2] = 0.0;

	vfrac[nlocal] = 1.0;
	rmass[nlocal] = 1.0;
	radius[nlocal] = 0.5;
	contact_radius[nlocal] = 0.5;
	molecule[nlocal] = 1;
	e[nlocal] = 0.0;
	eff_plastic_strain[nlocal] = 0.0;
	eff_plastic_strain_rate[nlocal] = 0.0;

	for (int k = 0; k < NMAT_FULL; k++) {
	smd_data_9[nlocal][k] = 0.0;
	}
	smd_data_9[nlocal][0] = 1.0; // xx
	smd_data_9[nlocal][4] = 1.0; // yy
	smd_data_9[nlocal][8] = 1.0; // zz

	for (int k = 0; k < NMAT_SYMM; k++) {
	tlsph_stress[nlocal][k] = 0.0;
	}

	damage[nlocal] = 0.0;

	atom->nlocal++;
	}

	/* ----------------------------------------------------------------------
	unpack one line from Atoms section of data file
	initialize other atom quantities
	------------------------------------------------------------------------- */

	void AtomVecSMD::data_atom(double coord, imageint imagetmp, char *values) {
	int nlocal = atom->nlocal;
	if (nlocal == nmax)
	grow(0);

	tag[nlocal] = ATOTAGINT(values[0]);

	type[nlocal] = atoi(values[1]);
	if (type[nlocal] <= 0 \|\| type[nlocal] > atom->ntypes)
	error->one(FLERR, "Invalid atom type in Atoms section of data file");

	molecule[nlocal] = ATOTAGINT(values[2]);
	if (molecule[nlocal] <= 0)
	error->one(FLERR, "Invalid molecule in Atoms section of data file");

	vfrac[nlocal] = atof(values[3]);
	if (vfrac[nlocal] < 0.0)
	error->one(FLERR, "Invalid volume in Atoms section of data file");

	rmass[nlocal] = atof(values[4]);
	if (rmass[nlocal] == 0.0)
	error->one(FLERR, "Invalid mass in Atoms section of data file");

	radius[nlocal] = atof(values[5]);
	if (radius[nlocal] < 0.0)
	error->one(FLERR, "Invalid radius in Atoms section of data file");

	contact_radius[nlocal] = atof(values[6]);
	if (contact_radius[nlocal] < 0.0)
	error->one(FLERR, "Invalid contact radius in Atoms section of data file");

	e[nlocal] = 0.0;

	x0[nlocal][0] = atof(values[7]);
	x0[nlocal][1] = atof(values[8]);
	x0[nlocal][2] = atof(values[9]);

	x[nlocal][0] = coord[0];
	x[nlocal][1] = coord[1];
	x[nlocal][2] = coord[2];

	image[nlocal] = imagetmp;

	mask[nlocal] = 1;
	v[nlocal][0] = 0.0;
	v[nlocal][1] = 0.0;
	v[nlocal][2] = 0.0;
	vest[nlocal][0] = 0.0;
	vest[nlocal][1] = 0.0;
	vest[nlocal][2] = 0.0;

	damage[nlocal] = 0.0;

	eff_plastic_strain[nlocal] = 0.0;
	eff_plastic_strain_rate[nlocal] = 0.0;

	for (int k = 0; k < NMAT_FULL; k++) {
	smd_data_9[nlocal][k] = 0.0;
	}

	for (int k = 0; k < NMAT_SYMM; k++) {
	tlsph_stress[nlocal][k] = 0.0;
	}

	smd_data_9[nlocal][0] = 1.0; // xx
	smd_data_9[nlocal][4] = 1.0; // yy
	smd_data_9[nlocal][8] = 1.0; // zz

	atom->nlocal++;
	}

	/* ----------------------------------------------------------------------
	unpack hybrid quantities from one line in Atoms section of data file
	initialize other atom quantities for this sub-style
	------------------------------------------------------------------------- */

	int AtomVecSMD::data_atom_hybrid(int nlocal, char **values) {
	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
	return -1;
	}

	/* ----------------------------------------------------------------------
	unpack one line from Velocities section of data file
	------------------------------------------------------------------------- */

	void AtomVecSMD::data_vel(int m, char **values) {
	v[m][0] = atof(values[0]);
	v[m][1] = atof(values[1]);
	v[m][2] = atof(values[2]);
	vest[m][0] = atof(values[0]);
	vest[m][1] = atof(values[1]);
	vest[m][2] = atof(values[2]);
	}

	/* ----------------------------------------------------------------------
	unpack hybrid quantities from one line in Velocities section of data file
	------------------------------------------------------------------------- */

	int AtomVecSMD::data_vel_hybrid(int m, char **values) {
	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
	return 0;
	}

	/* ----------------------------------------------------------------------
	pack atom info for data file including 3 image flags
	------------------------------------------------------------------------- */

	void AtomVecSMD::pack_data(double **buf) {
	int nlocal = atom->nlocal;
	for (int i = 0; i < nlocal; i++) {
	buf[i][0] = ubuf(tag[i]).d;
	buf[i][1] = ubuf(type[i]).d;
	buf[i][2] = ubuf(molecule[i]).d;
	buf[i][3] = vfrac[i];
	buf[i][4] = rmass[i];
	buf[i][5] = radius[i];
	buf[i][6] = contact_radius[i];

	buf[i][7] = x[i][0];
	buf[i][8] = x[i][1];
	buf[i][9] = x[i][2];

	buf[i][10] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
	buf[i][11] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
	buf[i][12] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
	}
	}

	/* ----------------------------------------------------------------------
	pack hybrid atom info for data file
	------------------------------------------------------------------------- */

	int AtomVecSMD::pack_data_hybrid(int i, double *buf) {
	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
	return -1;
	}

	/* ----------------------------------------------------------------------
	write atom info to data file including 3 image flags
	------------------------------------------------------------------------- */

	void AtomVecSMD::write_data(FILE fp, int n, double *buf) {
	for (int i = 0; i < n; i++)
	fprintf(fp,
	TAGINT_FORMAT
	" %d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (tagint) ubuf(buf[i][0]).i,
	(int) ubuf(buf[i][1]).i, (int) ubuf(buf[i][2]).i, buf[i][3], buf[i][4], buf[i][5], buf[i][6], buf[i][7], buf[i][8],
	buf[i][9], (int) ubuf(buf[i][7]).i, (int) ubuf(buf[i][8]).i, (int) ubuf(buf[i][9]).i);
	}

	/* ----------------------------------------------------------------------
	write hybrid atom info to data file
	------------------------------------------------------------------------- */

	int AtomVecSMD::write_data_hybrid(FILE fp, double buf) {
	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
	return -1;
	}

	/* ----------------------------------------------------------------------
	pack velocity info for data file
	------------------------------------------------------------------------- */

	void AtomVecSMD::pack_vel(double **buf) {
	int nlocal = atom->nlocal;
	for (int i = 0; i < nlocal; i++) {
	buf[i][0] = ubuf(tag[i]).d;
	buf[i][1] = v[i][0];
	buf[i][2] = v[i][1];
	buf[i][3] = v[i][2];
	}
	}

	/* ----------------------------------------------------------------------
	pack hybrid velocity info for data file
	------------------------------------------------------------------------- */

	int AtomVecSMD::pack_vel_hybrid(int i, double *buf) {
	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
	return 0;
	}

	/* ----------------------------------------------------------------------
	write velocity info to data file
	------------------------------------------------------------------------- */

	void AtomVecSMD::write_vel(FILE fp, int n, double *buf) {
	for (int i = 0; i < n; i++)
	fprintf(fp, TAGINT_FORMAT
	" %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n", (tagint) ubuf(buf[i][0]).i, buf[i][1], buf[i][2], buf[i][3],
	buf[i][4], buf[i][5], buf[i][6]);
	}

	/* ----------------------------------------------------------------------
	write hybrid velocity info to data file
	------------------------------------------------------------------------- */

	int AtomVecSMD::write_vel_hybrid(FILE fp, double buf) {
	error->one(FLERR, "hybrid atom style functionality not yet implemented for atom style tlsph");
	return 3;
	}

	/* ----------------------------------------------------------------------
	return # of bytes of allocated memory
	------------------------------------------------------------------------- */

	bigint AtomVecSMD::memory_usage() {
	bigint bytes = 0;

	if (atom->memcheck("tag"))
	bytes += memory->usage(tag, nmax);
	if (atom->memcheck("type"))
	bytes += memory->usage(type, nmax);
	if (atom->memcheck("molecule"))
	bytes += memory->usage(molecule, nmax);
	if (atom->memcheck("mask"))
	bytes += memory->usage(mask, nmax);
	if (atom->memcheck("image"))
	bytes += memory->usage(image, nmax);
	if (atom->memcheck("x"))
	bytes += memory->usage(x, nmax, 3);
	if (atom->memcheck("v"))
	bytes += memory->usage(v, nmax, 3);
	if (atom->memcheck("vest"))
	bytes += memory->usage(vest, nmax, 3);
	if (atom->memcheck("f"))
	bytes += memory->usage(f, nmax * comm->nthreads, 3);

	if (atom->memcheck("radius"))
	bytes += memory->usage(radius, nmax);
	if (atom->memcheck("contact_radius"))
	bytes += memory->usage(contact_radius, nmax);
	if (atom->memcheck("vfrac"))
	bytes += memory->usage(vfrac, nmax);
	if (atom->memcheck("rmass"))
	bytes += memory->usage(rmass, nmax);
	if (atom->memcheck("eff_plastic_strain"))
	bytes += memory->usage(eff_plastic_strain, nmax);
	if (atom->memcheck("eff_plastic_strain_rate"))
	bytes += memory->usage(eff_plastic_strain_rate, nmax);
	if (atom->memcheck("e"))
	bytes += memory->usage(e, nmax);
	if (atom->memcheck("de"))
	bytes += memory->usage(de, nmax);

	if (atom->memcheck("smd_data_9"))
	bytes += memory->usage(smd_data_9, nmax, NMAT_FULL);
	if (atom->memcheck("tlsph_stress"))
	bytes += memory->usage(tlsph_stress, nmax, NMAT_SYMM);

	if (atom->memcheck("damage"))
	bytes += memory->usage(damage, nmax);

	return bytes;
	}

	/* ---------------------------------------------------------------------- */

	void AtomVecSMD::force_clear(int n, size_t nbytes) {
	//printf("clearing force on atom %d", n);
	memset(&de[n], 0, nbytes);
	memset(&f[0][0], 0, 3 * nbytes);
	}

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