atom_vec_body.cpp
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Created: Sat, May 18, 01:53

atom_vec_body.cpp
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	/* ----------------------------------------------------------------------
	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_body.h"
	#include "style_body.h"
	#include "body.h"
	#include "atom.h"
	#include "comm.h"
	#include "domain.h"
	#include "modify.h"
	#include "force.h"
	#include "fix.h"
	#include "memory.h"
	#include "error.h"

	using namespace LAMMPS_NS;

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

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

	// size_forward and size_border set in settings(), via Body class

	comm_x_only = comm_f_only = 0;
	size_forward = 0;
	size_reverse = 6;
	size_border = 0;
	size_velocity = 6;
	size_data_atom = 7;
	size_data_vel = 7;
	xcol_data = 5;

	atom->body_flag = 1;
	atom->rmass_flag = 1;
	atom->angmom_flag = atom->torque_flag = 1;
	atom->radius_flag = 1;

	nlocal_bonus = nghost_bonus = nmax_bonus = 0;
	bonus = NULL;

	bptr = NULL;

	if (sizeof(double) == sizeof(int)) intdoubleratio = 1;
	else if (sizeof(double) == 2*sizeof(int)) intdoubleratio = 2;
	else error->all(FLERR,"Internal error in atom_style body");
	}

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

	AtomVecBody::~AtomVecBody()
	{
	int nall = nlocal_bonus + nghost_bonus;
	for (int i = 0; i < nall; i++) {
	icp->put(bonus[i].iindex);
	dcp->put(bonus[i].dindex);
	}
	memory->sfree(bonus);

	delete bptr;
	}

	/* ----------------------------------------------------------------------
	process additional args
	instantiate Body class
	set size_forward and size_border to max sizes
	------------------------------------------------------------------------- */

	void AtomVecBody::process_args(int narg, char **arg)
	{
	if (narg < 1) error->all(FLERR,"Invalid atom_style body command");

	if (0) bptr = NULL;

	#define BODY_CLASS
	#define BodyStyle(key,Class) \
	else if (strcmp(arg[0],#key) == 0) bptr = new Class(lmp,narg,arg);
	#include "style_body.h"
	#undef BodyStyle
	#undef BODY_CLASS

	else error->all(FLERR,"Unknown body style");

	bptr->avec = this;
	icp = bptr->icp;
	dcp = bptr->dcp;

	// max size of forward/border comm
	// 7,16 are packed in pack_comm/pack_border
	// bptr values = max number of additional ivalues/dvalues from Body class

	size_forward = 7 + bptr->size_forward;
	size_border = 18 + bptr->size_border;
	}

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

	void AtomVecBody::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");

	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");

	radius = memory->grow(atom->radius,nmax,"atom:radius");
	rmass = memory->grow(atom->rmass,nmax,"atom:rmass");
	angmom = memory->grow(atom->angmom,nmax,3,"atom:angmom");
	torque = memory->grow(atom->torque,nmax*comm->nthreads,3,"atom:torque");
	body = memory->grow(atom->body,nmax,"atom:body");

	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 AtomVecBody::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;
	angmom = atom->angmom; torque = atom->torque;
	body = atom->body;
	}

	/* ----------------------------------------------------------------------
	grow bonus data structure
	------------------------------------------------------------------------- */

	void AtomVecBody::grow_bonus()
	{
	nmax_bonus = grow_nmax_bonus(nmax_bonus);
	if (nmax_bonus < 0)
	error->one(FLERR,"Per-processor system is too big");

	bonus = (Bonus ) memory->srealloc(bonus,nmax_bonussizeof(Bonus),
	"atom:bonus");
	}

	/* ----------------------------------------------------------------------
	copy atom I info to atom J
	if delflag and atom J has bonus data, then delete it
	------------------------------------------------------------------------- */

	void AtomVecBody::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];

	radius[j] = radius[i];
	rmass[j] = rmass[i];
	angmom[j][0] = angmom[i][0];
	angmom[j][1] = angmom[i][1];
	angmom[j][2] = angmom[i][2];

	// if deleting atom J via delflag and J has bonus data, then delete it

	if (delflag && body[j] >= 0) {
	int k = body[j];
	icp->put(bonus[k].iindex);
	dcp->put(bonus[k].dindex);
	copy_bonus(nlocal_bonus-1,k);
	nlocal_bonus--;
	}

	// if atom I has bonus data, reset I's bonus.ilocal to loc J
	// do NOT do this if self-copy (I=J) since I's bonus data is already deleted

	if (body[i] >= 0 && i != j) bonus[body[i]].ilocal = j;
	body[j] = body[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);
	}

	/* ----------------------------------------------------------------------
	copy bonus data from I to J, effectively deleting the J entry
	also reset body that points to I to now point to J
	------------------------------------------------------------------------- */

	void AtomVecBody::copy_bonus(int i, int j)
	{
	body[bonus[i].ilocal] = j;
	memcpy(&bonus[j],&bonus[i],sizeof(Bonus));
	}

	/* ----------------------------------------------------------------------
	clear ghost info in bonus data
	called before ghosts are recommunicated in comm and irregular
	------------------------------------------------------------------------- */

	void AtomVecBody::clear_bonus()
	{
	int nall = nlocal_bonus + nghost_bonus;
	for (int i = nlocal_bonus; i < nall; i++) {
	icp->put(bonus[i].iindex);
	dcp->put(bonus[i].dindex);
	}
	nghost_bonus = 0;
	}

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

	int AtomVecBody::pack_comm(int n, int list, double buf,
	int pbc_flag, int *pbc)
	{
	int i,j,m;
	double dx,dy,dz;
	double *quat;

	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];
	if (body[j] >= 0) {
	quat = bonus[body[j]].quat;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
	}
	}
	} 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;
	}
	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;
	if (body[j] >= 0) {
	quat = bonus[body[j]].quat;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
	}
	}
	}

	return m;
	}

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

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

	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];
	if (body[j] >= 0) {
	quat = bonus[body[j]].quat;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
	}
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];
	buf[m++] = angmom[j][0];
	buf[m++] = angmom[j][1];
	buf[m++] = angmom[j][2];
	}
	} 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;
	if (body[j] >= 0) {
	quat = bonus[body[j]].quat;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
	}
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];
	buf[m++] = angmom[j][0];
	buf[m++] = angmom[j][1];
	buf[m++] = angmom[j][2];
	}
	} 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];
	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;
	if (body[j] >= 0) {
	quat = bonus[body[j]].quat;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
	}
	if (mask[i] & deform_groupbit) {
	buf[m++] = v[j][0] + dvx;
	buf[m++] = v[j][1] + dvy;
	buf[m++] = v[j][2] + dvz;
	} else {
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];
	}
	buf[m++] = angmom[j][0];
	buf[m++] = angmom[j][1];
	buf[m++] = angmom[j][2];
	}
	}
	}

	return m;
	}

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

	int AtomVecBody::pack_comm_hybrid(int n, int list, double buf)
	{
	int i,j,m;
	double *quat;

	m = 0;
	for (i = 0; i < n; i++) {
	j = list[i];
	if (body[j] >= 0) {
	quat = bonus[body[j]].quat;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
	}
	}
	return m;
	}

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

	void AtomVecBody::unpack_comm(int n, int first, double *buf)
	{
	int i,m,last;
	double *quat;

	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++];
	if (body[i] >= 0) {
	quat = bonus[body[i]].quat;
	quat[0] = buf[m++];
	quat[1] = buf[m++];
	quat[2] = buf[m++];
	quat[3] = buf[m++];
	m += bptr->unpack_comm_body(&bonus[body[i]],&buf[m]);
	}
	}
	}

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

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

	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++];
	if (body[i] >= 0) {
	quat = bonus[body[i]].quat;
	quat[0] = buf[m++];
	quat[1] = buf[m++];
	quat[2] = buf[m++];
	quat[3] = buf[m++];
	m += bptr->unpack_comm_body(&bonus[body[i]],&buf[m]);
	}
	v[i][0] = buf[m++];
	v[i][1] = buf[m++];
	v[i][2] = buf[m++];
	angmom[i][0] = buf[m++];
	angmom[i][1] = buf[m++];
	angmom[i][2] = buf[m++];
	}
	}

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

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

	m = 0;
	last = first + n;
	for (i = first; i < last; i++)
	if (body[i] >= 0) {
	quat = bonus[body[i]].quat;
	quat[0] = buf[m++];
	quat[1] = buf[m++];
	quat[2] = buf[m++];
	quat[3] = buf[m++];
	m += bptr->unpack_comm_body(&bonus[body[i]],&buf[m]);
	}
	return m;
	}

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

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

	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++] = torque[i][0];
	buf[m++] = torque[i][1];
	buf[m++] = torque[i][2];
	}
	return m;
	}

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

	int AtomVecBody::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++] = torque[i][0];
	buf[m++] = torque[i][1];
	buf[m++] = torque[i][2];
	}
	return m;
	}

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

	void AtomVecBody::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++];
	torque[j][0] += buf[m++];
	torque[j][1] += buf[m++];
	torque[j][2] += buf[m++];
	}
	}

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

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

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

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

	int AtomVecBody::pack_border(int n, int list, double buf,
	int pbc_flag, int *pbc)
	{
	int i,j,m;
	double dx,dy,dz;
	double quat,inertia;

	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];
	buf[m++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = radius[j];
	buf[m++] = rmass[j];
	if (body[j] < 0) buf[m++] = ubuf(0).d;
	else {
	buf[m++] = ubuf(1).d;
	quat = bonus[body[j]].quat;
	inertia = bonus[body[j]].inertia;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	buf[m++] = inertia[0];
	buf[m++] = inertia[1];
	buf[m++] = inertia[2];
	buf[m++] = ubuf(bonus[body[j]].ninteger).d;
	buf[m++] = ubuf(bonus[body[j]].ndouble).d;
	m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
	}
	}
	} 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];
	}
	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++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = radius[j];
	buf[m++] = rmass[j];
	if (body[j] < 0) buf[m++] = ubuf(0).d;
	else {
	buf[m++] = ubuf(1).d;
	quat = bonus[body[j]].quat;
	inertia = bonus[body[j]].inertia;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	buf[m++] = inertia[0];
	buf[m++] = inertia[1];
	buf[m++] = inertia[2];
	buf[m++] = ubuf(bonus[body[j]].ninteger).d;
	buf[m++] = ubuf(bonus[body[j]].ndouble).d;
	m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
	}
	}
	}

	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 AtomVecBody::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;
	double quat,inertia;

	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];
	buf[m++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = radius[j];
	buf[m++] = rmass[j];
	if (body[j] < 0) buf[m++] = ubuf(0).d;
	else {
	buf[m++] = ubuf(1).d;
	quat = bonus[body[j]].quat;
	inertia = bonus[body[j]].inertia;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	buf[m++] = inertia[0];
	buf[m++] = inertia[1];
	buf[m++] = inertia[2];
	buf[m++] = ubuf(bonus[body[j]].ninteger).d;
	buf[m++] = ubuf(bonus[body[j]].ndouble).d;
	m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
	}
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];
	buf[m++] = angmom[j][0];
	buf[m++] = angmom[j][1];
	buf[m++] = angmom[j][2];
	}
	} 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) {
	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++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	buf[m++] = radius[j];
	buf[m++] = rmass[j];
	if (body[j] < 0) buf[m++] = ubuf(0).d;
	else {
	buf[m++] = ubuf(1).d;
	quat = bonus[body[j]].quat;
	inertia = bonus[body[j]].inertia;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	buf[m++] = inertia[0];
	buf[m++] = inertia[1];
	buf[m++] = inertia[2];
	buf[m++] = ubuf(bonus[body[j]].ninteger).d;
	buf[m++] = ubuf(bonus[body[j]].ndouble).d;
	m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
	}
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];
	buf[m++] = angmom[j][0];
	buf[m++] = angmom[j][1];
	buf[m++] = angmom[j][2];
	}
	} 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];
	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++] = ubuf(tag[j]).d;
	buf[m++] = ubuf(type[j]).d;
	buf[m++] = ubuf(mask[j]).d;
	if (body[j] < 0) buf[m++] = ubuf(0).d;
	else {
	buf[m++] = ubuf(1).d;
	quat = bonus[body[j]].quat;
	inertia = bonus[body[j]].inertia;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	buf[m++] = inertia[0];
	buf[m++] = inertia[1];
	buf[m++] = inertia[2];
	buf[m++] = ubuf(bonus[body[j]].ninteger).d;
	buf[m++] = ubuf(bonus[body[j]].ndouble).d;
	m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
	}
	if (mask[i] & deform_groupbit) {
	buf[m++] = v[j][0] + dvx;
	buf[m++] = v[j][1] + dvy;
	buf[m++] = v[j][2] + dvz;
	} else {
	buf[m++] = v[j][0];
	buf[m++] = v[j][1];
	buf[m++] = v[j][2];
	}
	buf[m++] = angmom[j][0];
	buf[m++] = angmom[j][1];
	buf[m++] = angmom[j][2];
	}
	}
	}

	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 AtomVecBody::pack_border_hybrid(int n, int list, double buf)
	{
	int i,j,m;
	double quat,inertia;

	m = 0;
	for (i = 0; i < n; i++) {
	j = list[i];
	buf[m++] = radius[j];
	buf[m++] = rmass[j];
	if (body[j] < 0) buf[m++] = ubuf(0).d;
	else {
	buf[m++] = ubuf(1).d;
	quat = bonus[body[j]].quat;
	inertia = bonus[body[j]].inertia;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	buf[m++] = inertia[0];
	buf[m++] = inertia[1];
	buf[m++] = inertia[2];
	buf[m++] = ubuf(bonus[body[j]].ninteger).d;
	buf[m++] = ubuf(bonus[body[j]].ndouble).d;
	m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
	}
	}
	return m;
	}

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

	void AtomVecBody::unpack_border(int n, int first, double *buf)
	{
	int i,j,m,last;
	double quat,inertia;

	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++];
	tag[i] = (tagint) ubuf(buf[m++]).i;
	type[i] = (int) ubuf(buf[m++]).i;
	mask[i] = (int) ubuf(buf[m++]).i;
	radius[i] = buf[m++];
	rmass[i] = buf[m++];
	body[i] = (int) ubuf(buf[m++]).i;
	if (body[i] == 0) body[i] = -1;
	else {
	j = nlocal_bonus + nghost_bonus;
	if (j == nmax_bonus) grow_bonus();
	quat = bonus[j].quat;
	inertia = bonus[j].inertia;
	quat[0] = buf[m++];
	quat[1] = buf[m++];
	quat[2] = buf[m++];
	quat[3] = buf[m++];
	inertia[0] = buf[m++];
	inertia[1] = buf[m++];
	inertia[2] = buf[m++];
	bonus[j].ninteger = (int) ubuf(buf[m++]).i;
	bonus[j].ndouble = (int) ubuf(buf[m++]).i;
	// corresponding put() calls are in clear_bonus()
	bonus[j].ivalue = icp->get(bonus[j].ninteger,bonus[j].iindex);
	bonus[j].dvalue = dcp->get(bonus[j].ndouble,bonus[j].dindex);
	m += bptr->unpack_border_body(&bonus[j],&buf[m]);
	bonus[j].ilocal = i;
	body[i] = j;
	nghost_bonus++;
	}
	}

	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]);
	}

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

	void AtomVecBody::unpack_border_vel(int n, int first, double *buf)
	{
	int i,j,m,last;
	double quat,inertia;

	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++];
	tag[i] = (tagint) ubuf(buf[m++]).i;
	type[i] = (int) ubuf(buf[m++]).i;
	mask[i] = (int) ubuf(buf[m++]).i;
	radius[i] = buf[m++];
	rmass[i] = buf[m++];
	body[i] = (int) ubuf(buf[m++]).i;
	if (body[i] == 0) body[i] = -1;
	else {
	j = nlocal_bonus + nghost_bonus;
	if (j == nmax_bonus) grow_bonus();
	quat = bonus[j].quat;
	inertia = bonus[j].inertia;
	quat[0] = buf[m++];
	quat[1] = buf[m++];
	quat[2] = buf[m++];
	quat[3] = buf[m++];
	inertia[0] = buf[m++];
	inertia[1] = buf[m++];
	inertia[2] = buf[m++];
	bonus[j].ninteger = (int) ubuf(buf[m++]).i;
	bonus[j].ndouble = (int) ubuf(buf[m++]).i;
	// corresponding put() calls are in clear_bonus()
	bonus[j].ivalue = icp->get(bonus[j].ninteger,bonus[j].iindex);
	bonus[j].dvalue = dcp->get(bonus[j].ndouble,bonus[j].dindex);
	m += bptr->unpack_border_body(&bonus[j],&buf[m]);
	bonus[j].ilocal = i;
	body[i] = j;
	nghost_bonus++;
	}
	v[i][0] = buf[m++];
	v[i][1] = buf[m++];
	v[i][2] = buf[m++];
	angmom[i][0] = buf[m++];
	angmom[i][1] = buf[m++];
	angmom[i][2] = buf[m++];
	}

	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 AtomVecBody::unpack_border_hybrid(int n, int first, double *buf)
	{
	int i,j,m,last;
	double quat,inertia;

	m = 0;
	last = first + n;
	for (i = first; i < last; i++) {
	radius[i] = buf[m++];
	rmass[i] = buf[m++];
	body[i] = (int) ubuf(buf[m++]).i;
	if (body[i] == 0) body[i] = -1;
	else {
	j = nlocal_bonus + nghost_bonus;
	if (j == nmax_bonus) grow_bonus();
	quat = bonus[j].quat;
	inertia = bonus[j].inertia;
	quat[0] = buf[m++];
	quat[1] = buf[m++];
	quat[2] = buf[m++];
	quat[3] = buf[m++];
	inertia[0] = buf[m++];
	inertia[1] = buf[m++];
	inertia[2] = buf[m++];
	bonus[j].ninteger = (int) ubuf(buf[m++]).i;
	bonus[j].ndouble = (int) ubuf(buf[m++]).i;
	// corresponding put() calls are in clear_bonus()
	bonus[j].ivalue = icp->get(bonus[j].ninteger,bonus[j].iindex);
	bonus[j].dvalue = dcp->get(bonus[j].ndouble,bonus[j].dindex);
	m += bptr->unpack_border_body(&bonus[j],&buf[m]);
	bonus[j].ilocal = i;
	body[i] = j;
	nghost_bonus++;
	}
	}
	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 AtomVecBody::pack_exchange(int i, double *buf)
	{
	int m = 1;
	buf[m++] = x[i][0];
	buf[m++] = x[i][1];
	buf[m++] = x[i][2];
	buf[m++] = v[i][0];
	buf[m++] = v[i][1];
	buf[m++] = v[i][2];
	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++] = radius[i];
	buf[m++] = rmass[i];
	buf[m++] = angmom[i][0];
	buf[m++] = angmom[i][1];
	buf[m++] = angmom[i][2];

	if (body[i] < 0) buf[m++] = ubuf(0).d;
	else {
	buf[m++] = ubuf(1).d;
	int j = body[i];
	double *quat = bonus[j].quat;
	double *inertia = bonus[j].inertia;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	buf[m++] = inertia[0];
	buf[m++] = inertia[1];
	buf[m++] = inertia[2];
	buf[m++] = ubuf(bonus[j].ninteger).d;
	buf[m++] = ubuf(bonus[j].ndouble).d;
	memcpy(&buf[m],bonus[j].ivalue,bonus[j].ninteger*sizeof(int));
	if (intdoubleratio == 1) m += bonus[j].ninteger;
	else m += (bonus[j].ninteger+1)/2;
	memcpy(&buf[m],bonus[j].dvalue,bonus[j].ndouble*sizeof(double));
	m += bonus[j].ndouble;
	}

	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 AtomVecBody::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++];
	v[nlocal][0] = buf[m++];
	v[nlocal][1] = buf[m++];
	v[nlocal][2] = buf[m++];
	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;
	radius[nlocal] = buf[m++];
	rmass[nlocal] = buf[m++];
	angmom[nlocal][0] = buf[m++];
	angmom[nlocal][1] = buf[m++];
	angmom[nlocal][2] = buf[m++];

	body[nlocal] = (int) ubuf(buf[m++]).i;
	if (body[nlocal] == 0) body[nlocal] = -1;
	else {
	if (nlocal_bonus == nmax_bonus) grow_bonus();
	double *quat = bonus[nlocal_bonus].quat;
	double *inertia = bonus[nlocal_bonus].inertia;
	quat[0] = buf[m++];
	quat[1] = buf[m++];
	quat[2] = buf[m++];
	quat[3] = buf[m++];
	inertia[0] = buf[m++];
	inertia[1] = buf[m++];
	inertia[2] = buf[m++];
	bonus[nlocal_bonus].ninteger = (int) ubuf(buf[m++]).i;
	bonus[nlocal_bonus].ndouble = (int) ubuf(buf[m++]).i;
	// corresponding put() calls are in copy()
	bonus[nlocal_bonus].ivalue = icp->get(bonus[nlocal_bonus].ninteger,
	bonus[nlocal_bonus].iindex);
	bonus[nlocal_bonus].dvalue = dcp->get(bonus[nlocal_bonus].ndouble,
	bonus[nlocal_bonus].dindex);
	memcpy(bonus[nlocal_bonus].ivalue,&buf[m],
	bonus[nlocal_bonus].ninteger*sizeof(int));
	if (intdoubleratio == 1) m += bonus[nlocal_bonus].ninteger;
	else m += (bonus[nlocal_bonus].ninteger+1)/2;
	memcpy(bonus[nlocal_bonus].dvalue,&buf[m],
	bonus[nlocal_bonus].ndouble*sizeof(double));
	m += bonus[nlocal_bonus].ndouble;

	bonus[nlocal_bonus].ilocal = nlocal;
	body[nlocal] = nlocal_bonus++;
	}

	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 AtomVecBody::size_restart()
	{
	int i;

	int n = 0;
	int nlocal = atom->nlocal;
	for (i = 0; i < nlocal; i++)
	if (body[i] >= 0) {
	n += 26;
	if (intdoubleratio == 1) n += bonus[body[i]].ninteger;
	else n += (bonus[body[i]].ninteger+1)/2;
	n += bonus[body[i]].ndouble;
	} else n += 17;

	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 AtomVecBody::pack_restart(int i, double *buf)
	{
	int m = 1;
	buf[m++] = x[i][0];
	buf[m++] = x[i][1];
	buf[m++] = x[i][2];
	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++] = v[i][0];
	buf[m++] = v[i][1];
	buf[m++] = v[i][2];

	buf[m++] = radius[i];
	buf[m++] = rmass[i];
	buf[m++] = angmom[i][0];
	buf[m++] = angmom[i][1];
	buf[m++] = angmom[i][2];

	if (body[i] < 0) buf[m++] = ubuf(0).d;
	else {
	buf[m++] = ubuf(1).d;
	int j = body[i];
	double *quat = bonus[j].quat;
	double *inertia = bonus[j].inertia;
	buf[m++] = quat[0];
	buf[m++] = quat[1];
	buf[m++] = quat[2];
	buf[m++] = quat[3];
	buf[m++] = inertia[0];
	buf[m++] = inertia[1];
	buf[m++] = inertia[2];
	buf[m++] = ubuf(bonus[j].ninteger).d;
	buf[m++] = ubuf(bonus[j].ndouble).d;
	memcpy(&buf[m],bonus[j].ivalue,bonus[j].ninteger*sizeof(int));
	if (intdoubleratio == 1) m += bonus[j].ninteger;
	else m += (bonus[j].ninteger+1)/2;
	memcpy(&buf[m],bonus[j].dvalue,bonus[j].ndouble*sizeof(double));
	m += bonus[j].ndouble;
	}

	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 AtomVecBody::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++];
	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;
	v[nlocal][0] = buf[m++];
	v[nlocal][1] = buf[m++];
	v[nlocal][2] = buf[m++];

	radius[nlocal] = buf[m++];
	rmass[nlocal] = buf[m++];
	angmom[nlocal][0] = buf[m++];
	angmom[nlocal][1] = buf[m++];
	angmom[nlocal][2] = buf[m++];

	body[nlocal] = (int) ubuf(buf[m++]).i;
	if (body[nlocal] == 0) body[nlocal] = -1;
	else {
	if (nlocal_bonus == nmax_bonus) grow_bonus();
	double *quat = bonus[nlocal_bonus].quat;
	double *inertia = bonus[nlocal_bonus].inertia;
	quat[0] = buf[m++];
	quat[1] = buf[m++];
	quat[2] = buf[m++];
	quat[3] = buf[m++];
	inertia[0] = buf[m++];
	inertia[1] = buf[m++];
	inertia[2] = buf[m++];
	bonus[nlocal_bonus].ninteger = (int) ubuf(buf[m++]).i;
	bonus[nlocal_bonus].ndouble = (int) ubuf(buf[m++]).i;
	bonus[nlocal_bonus].ivalue = icp->get(bonus[nlocal_bonus].ninteger,
	bonus[nlocal_bonus].iindex);
	bonus[nlocal_bonus].dvalue = dcp->get(bonus[nlocal_bonus].ndouble,
	bonus[nlocal_bonus].dindex);
	memcpy(bonus[nlocal_bonus].ivalue,&buf[m],
	bonus[nlocal_bonus].ninteger*sizeof(int));
	if (intdoubleratio == 1) m += bonus[nlocal_bonus].ninteger;
	else m += (bonus[nlocal_bonus].ninteger+1)/2;
	memcpy(bonus[nlocal_bonus].dvalue,&buf[m],
	bonus[nlocal_bonus].ndouble*sizeof(double));
	m += bonus[nlocal_bonus].ndouble;
	bonus[nlocal_bonus].ilocal = nlocal;
	body[nlocal] = nlocal_bonus++;
	}

	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++;
	return m;
	}

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

	void AtomVecBody::create_atom(int itype, double *coord)
	{
	int nlocal = atom->nlocal;
	if (nlocal == nmax) grow(0);

	tag[nlocal] = 0;
	type[nlocal] = itype;
	x[nlocal][0] = coord[0];
	x[nlocal][1] = coord[1];
	x[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;

	radius[nlocal] = 0.5;
	rmass[nlocal] = 1.0;
	angmom[nlocal][0] = 0.0;
	angmom[nlocal][1] = 0.0;
	angmom[nlocal][2] = 0.0;
	body[nlocal] = -1;

	atom->nlocal++;
	}

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

	void AtomVecBody::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");

	body[nlocal] = atoi(values[2]);
	if (body[nlocal] == 0) body[nlocal] = -1;
	else if (body[nlocal] == 1) body[nlocal] = 0;
	else error->one(FLERR,"Invalid atom type in Atoms section of data file");

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

	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;
	angmom[nlocal][0] = 0.0;
	angmom[nlocal][1] = 0.0;
	angmom[nlocal][2] = 0.0;
	radius[nlocal] = 0.5;

	atom->nlocal++;
	}

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

	int AtomVecBody::data_atom_hybrid(int nlocal, char **values)
	{
	body[nlocal] = atoi(values[0]);
	if (body[nlocal] == 0) body[nlocal] = -1;
	else if (body[nlocal] == 1) body[nlocal] = 0;
	else error->one(FLERR,"Invalid atom type in Atoms section of data file");

	rmass[nlocal] = atof(values[1]);
	if (rmass[nlocal] <= 0.0)
	error->one(FLERR,"Invalid density in Atoms section of data file");

	return 2;
	}

	/* ----------------------------------------------------------------------
	unpack one body from Bodies section of data file
	------------------------------------------------------------------------- */

	void AtomVecBody::data_body(int m, int ninteger, int ndouble,
	int ivalues, double dvalues)
	{
	if (body[m]) error->one(FLERR,"Assigning body parameters to non-body atom");
	if (nlocal_bonus == nmax_bonus) grow_bonus();
	bonus[nlocal_bonus].ilocal = m;
	bptr->data_body(nlocal_bonus,ninteger,ndouble,ivalues,dvalues);
	body[m] = nlocal_bonus++;
	}

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

	void AtomVecBody::data_vel(int m, char **values)
	{
	v[m][0] = atof(values[0]);
	v[m][1] = atof(values[1]);
	v[m][2] = atof(values[2]);
	angmom[m][0] = atof(values[3]);
	angmom[m][1] = atof(values[4]);
	angmom[m][2] = atof(values[5]);
	}

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

	int AtomVecBody::data_vel_hybrid(int m, char **values)
	{
	angmom[m][0] = atof(values[0]);
	angmom[m][1] = atof(values[1]);
	angmom[m][2] = atof(values[2]);
	return 3;
	}

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

	void AtomVecBody::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;
	if (body[i] < 0) buf[i][2] = ubuf(0).d;
	else buf[i][2] = ubuf(1).d;
	buf[i][3] = rmass[i];
	buf[i][4] = x[i][0];
	buf[i][5] = x[i][1];
	buf[i][6] = x[i][2];
	buf[i][7] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
	buf[i][8] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
	buf[i][9] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
	}
	}

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

	int AtomVecBody::pack_data_hybrid(int i, double *buf)
	{
	if (body[i] < 0) buf[0] = ubuf(0).d;
	else buf[0] = ubuf(1).d;
	buf[1] = rmass[i];
	return 2;
	}

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

	void AtomVecBody::write_data(FILE fp, int n, double *buf)
	{
	for (int i = 0; i < n; i++)
	fprintf(fp,TAGINT_FORMAT " %d %d %g %g %g %g %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],
	(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 AtomVecBody::write_data_hybrid(FILE fp, double buf)
	{
	fprintf(fp," %d %g",(int) ubuf(buf[0]).i,buf[1]);
	return 2;
	}

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

	void AtomVecBody::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];
	buf[i][4] = angmom[i][0];
	buf[i][5] = angmom[i][1];
	buf[i][6] = angmom[i][2];
	}
	}

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

	int AtomVecBody::pack_vel_hybrid(int i, double *buf)
	{
	buf[0] = angmom[i][0];
	buf[1] = angmom[i][1];
	buf[2] = angmom[i][2];
	return 3;
	}

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

	void AtomVecBody::write_vel(FILE fp, int n, double *buf)
	{
	for (int i = 0; i < n; i++)
	fprintf(fp,TAGINT_FORMAT " %g %g %g %g %g %g\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 AtomVecBody::write_vel_hybrid(FILE fp, double buf)
	{
	fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]);
	return 3;
	}

	/* ----------------------------------------------------------------------
	body computes its size based on ivalues/dvalues and returns it
	------------------------------------------------------------------------- */

	double AtomVecBody::radius_body(int ninteger, int ndouble,
	int ivalues, double dvalues)
	{
	return bptr->radius_body(ninteger,ndouble,ivalues,dvalues);
	}

	/* ----------------------------------------------------------------------
	reset quat orientation for atom M to quat_external
	called by Atom:add_molecule_atom()
	------------------------------------------------------------------------- */

	void AtomVecBody::set_quat(int m, double *quat_external)
	{
	if (body[m] < 0) error->one(FLERR,"Assigning quat to non-body atom");
	double *quat = bonus[body[m]].quat;
	quat[0] = quat_external[0]; quat[1] = quat_external[1];
	quat[2] = quat_external[2]; quat[3] = quat_external[3];
	}

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

	bigint AtomVecBody::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("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("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);

	if (atom->memcheck("radius")) bytes += memory->usage(radius,nmax);
	if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);
	if (atom->memcheck("angmom")) bytes += memory->usage(angmom,nmax,3);
	if (atom->memcheck("torque")) bytes +=
	memory->usage(torque,nmax*comm->nthreads,3);
	if (atom->memcheck("body")) bytes += memory->usage(body,nmax);

	bytes += nmax_bonus*sizeof(Bonus);
	bytes += icp->size + dcp->size;

	int nall = nlocal_bonus + nghost_bonus;
	for (int i = 0; i < nall; i++) {
	bytes += bonus[i].ninteger * sizeof(int);
	bytes += bonus[i].ndouble * sizeof(double);
	}

	return bytes;
	}

	/* ----------------------------------------------------------------------
	debug method for sanity checking of own/bonus data pointers
	------------------------------------------------------------------------- */

	/*
	void AtomVecBody::check(int flag)
	{
	for (int i = 0; i < atom->nlocal; i++) {
	if (atom->body[i] >= 0 && atom->body[i] >= nlocal_bonus) {
	printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
	errorx->one(FLERR,"BAD AAA");
	}
	}
	for (int i = atom->nlocal; i < atom->nlocal+atom->nghost; i++) {
	if (atom->body[i] >= 0 &&
	(atom->body[i] < nlocal_bonus \|\|
	atom->body[i] >= nlocal_bonus+nghost_bonus)) {
	printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
	errorx->one(FLERR,"BAD BBB");
	}
	}
	for (int i = 0; i < nlocal_bonus; i++) {
	if (bonus[i].ilocal < 0 \|\| bonus[i].ilocal >= atom->nlocal) {
	printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
	errorx->one(FLERR,"BAD CCC");
	}
	}
	for (int i = 0; i < nlocal_bonus; i++) {
	if (atom->body[bonus[i].ilocal] != i) {
	printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
	errorx->one(FLERR,"BAD DDD");
	}
	}
	for (int i = nlocal_bonus; i < nlocal_bonus+nghost_bonus; i++) {
	if (bonus[i].ilocal < atom->nlocal \|\|
	bonus[i].ilocal >= atom->nlocal+atom->nghost) {
	printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
	errorx->one(FLERR,"BAD EEE");
	}
	}
	for (int i = nlocal_bonus; i < nlocal_bonus+nghost_bonus; i++) {
	if (atom->body[bonus[i].ilocal] != i) {
	printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
	errorx->one(FLERR,"BAD FFF");
	}
	}
	}
	*/

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