dump_custom.cpp
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Created: Sat, Aug 3, 23:59

dump_custom.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 "dump_custom.h"
	#include "atom.h"
	#include "force.h"
	#include "domain.h"
	#include "region.h"
	#include "group.h"
	#include "input.h"
	#include "variable.h"
	#include "update.h"
	#include "modify.h"
	#include "compute.h"
	#include "fix.h"
	#include "memory.h"
	#include "error.h"

	using namespace LAMMPS_NS;

	// customize by adding keyword
	// also customize compute_atom_property.cpp

	enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS,
	X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,
	XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI,
	IX,IY,IZ,
	VX,VY,VZ,FX,FY,FZ,
	Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER,
	OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
	TQX,TQY,TQZ,
	COMPUTE,FIX,VARIABLE,INAME,DNAME};
	enum{LT,LE,GT,GE,EQ,NEQ};
	enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCFG

	#define INVOKED_PERATOM 8
	#define ONEFIELD 32
	#define DELTA 1048576

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

	DumpCustom::DumpCustom(LAMMPS lmp, int narg, char *arg) :
	Dump(lmp, narg, arg)
	{
	if (narg == 5) error->all(FLERR,"No dump custom arguments specified");

	clearstep = 1;

	nevery = force->inumeric(FLERR,arg[3]);

	// size_one may be shrunk below if additional optional args exist

	size_one = nfield = narg - 5;
	pack_choice = new FnPtrPack[nfield];
	vtype = new int[nfield];

	buffer_allow = 1;
	buffer_flag = 1;
	iregion = -1;
	idregion = NULL;
	nthresh = 0;
	thresh_array = NULL;
	thresh_op = NULL;
	thresh_value = NULL;

	// computes, fixes, variables which the dump accesses

	memory->create(field2index,nfield,"dump:field2index");
	memory->create(argindex,nfield,"dump:argindex");

	ncompute = 0;
	id_compute = NULL;
	compute = NULL;

	nfix = 0;
	id_fix = NULL;
	fix = NULL;

	nvariable = 0;
	id_variable = NULL;
	variable = NULL;
	vbuf = NULL;

	ncustom = 0;
	id_custom = NULL;
	flag_custom = NULL;

	// process attributes
	// ioptional = start of additional optional args
	// only dump image and dump movie styles process optional args

	ioptional = parse_fields(narg,arg);

	if (ioptional < narg &&
	strcmp(style,"image") != 0 && strcmp(style,"movie") != 0)
	error->all(FLERR,"Invalid attribute in dump custom command");
	size_one = nfield = ioptional - 5;

	// atom selection arrays

	maxlocal = 0;
	choose = NULL;
	dchoose = NULL;
	clist = NULL;

	// element names

	ntypes = atom->ntypes;
	typenames = NULL;

	// setup format strings

	vformat = new char*[size_one];

	format_default = new char[4*size_one+1];
	format_default[0] = '\0';

	for (int i = 0; i < size_one; i++) {
	if (vtype[i] == INT) strcat(format_default,"%d ");
	else if (vtype[i] == DOUBLE) strcat(format_default,"%g ");
	else if (vtype[i] == STRING) strcat(format_default,"%s ");
	else if (vtype[i] == BIGINT) strcat(format_default,BIGINT_FORMAT " ");
	vformat[i] = NULL;
	}

	// setup column string

	int n = 0;
	for (int iarg = 5; iarg < narg; iarg++) n += strlen(arg[iarg]) + 2;
	columns = new char[n];
	columns[0] = '\0';
	for (int iarg = 5; iarg < narg; iarg++) {
	strcat(columns,arg[iarg]);
	strcat(columns," ");
	}
	}

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

	DumpCustom::~DumpCustom()
	{
	delete [] pack_choice;
	delete [] vtype;
	memory->destroy(field2index);
	memory->destroy(argindex);

	delete [] idregion;
	memory->destroy(thresh_array);
	memory->destroy(thresh_op);
	memory->destroy(thresh_value);

	for (int i = 0; i < ncompute; i++) delete [] id_compute[i];
	memory->sfree(id_compute);
	delete [] compute;

	for (int i = 0; i < nfix; i++) delete [] id_fix[i];
	memory->sfree(id_fix);
	delete [] fix;

	for (int i = 0; i < nvariable; i++) delete [] id_variable[i];
	memory->sfree(id_variable);
	delete [] variable;
	for (int i = 0; i < nvariable; i++) memory->destroy(vbuf[i]);
	delete [] vbuf;

	for (int i = 0; i < ncustom; i++) delete [] id_custom[i];
	memory->sfree(id_custom);
	delete [] flag_custom;

	memory->destroy(choose);
	memory->destroy(dchoose);
	memory->destroy(clist);

	if (typenames) {
	for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
	delete [] typenames;
	}

	for (int i = 0; i < size_one; i++) delete [] vformat[i];
	delete [] vformat;

	delete [] columns;
	}

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

	void DumpCustom::init_style()
	{
	delete [] format;
	char *str;
	if (format_user) str = format_user;
	else str = format_default;

	int n = strlen(str) + 1;
	format = new char[n];
	strcpy(format,str);

	// default for element names = C

	if (typenames == NULL) {
	typenames = new char*[ntypes+1];
	for (int itype = 1; itype <= ntypes; itype++) {
	typenames[itype] = new char[2];
	strcpy(typenames[itype],"C");
	}
	}

	// tokenize the format string and add space at end of each format element

	char *ptr;
	for (int i = 0; i < size_one; i++) {
	if (i == 0) ptr = strtok(format," \0");
	else ptr = strtok(NULL," \0");
	if (ptr == NULL) error->all(FLERR,"Dump_modify format string is too short");
	delete [] vformat[i];
	vformat[i] = new char[strlen(ptr) + 2];
	strcpy(vformat[i],ptr);
	vformat[i] = strcat(vformat[i]," ");
	}

	// setup boundary string

	domain->boundary_string(boundstr);

	// setup function ptrs

	if (binary && domain->triclinic == 0)
	header_choice = &DumpCustom::header_binary;
	else if (binary && domain->triclinic == 1)
	header_choice = &DumpCustom::header_binary_triclinic;
	else if (!binary && domain->triclinic == 0)
	header_choice = &DumpCustom::header_item;
	else if (!binary && domain->triclinic == 1)
	header_choice = &DumpCustom::header_item_triclinic;

	if (binary) write_choice = &DumpCustom::write_binary;
	else if (buffer_flag == 1) write_choice = &DumpCustom::write_string;
	else write_choice = &DumpCustom::write_lines;

	// find current ptr for each compute,fix,variable
	// check that fix frequency is acceptable

	int icompute;
	for (int i = 0; i < ncompute; i++) {
	icompute = modify->find_compute(id_compute[i]);
	if (icompute < 0) error->all(FLERR,"Could not find dump custom compute ID");
	compute[i] = modify->compute[icompute];
	}

	int ifix;
	for (int i = 0; i < nfix; i++) {
	ifix = modify->find_fix(id_fix[i]);
	if (ifix < 0) error->all(FLERR,"Could not find dump custom fix ID");
	fix[i] = modify->fix[ifix];
	if (nevery % modify->fix[ifix]->peratom_freq)
	error->all(FLERR,"Dump custom and fix not computed at compatible times");
	}

	int ivariable;
	for (int i = 0; i < nvariable; i++) {
	ivariable = input->variable->find(id_variable[i]);
	if (ivariable < 0)
	error->all(FLERR,"Could not find dump custom variable name");
	variable[i] = ivariable;
	}

	int icustom;
	for (int i = 0; i < ncustom; i++) {
	icustom = atom->find_custom(id_custom[i],flag_custom[i]);
	if (icustom < 0)
	error->all(FLERR,"Could not find custom per-atom property ID");
	}

	// set index and check validity of region

	if (iregion >= 0) {
	iregion = domain->find_region(idregion);
	if (iregion == -1)
	error->all(FLERR,"Region ID for dump custom does not exist");
	}

	// open single file, one time only

	if (multifile == 0) openfile();
	}

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

	void DumpCustom::write_header(bigint ndump)
	{
	if (multiproc) (this->*header_choice)(ndump);
	else if (me == 0) (this->*header_choice)(ndump);
	}

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

	void DumpCustom::header_binary(bigint ndump)
	{
	fwrite(&update->ntimestep,sizeof(bigint),1,fp);
	fwrite(&ndump,sizeof(bigint),1,fp);
	fwrite(&domain->triclinic,sizeof(int),1,fp);
	fwrite(&domain->boundary[0][0],6*sizeof(int),1,fp);
	fwrite(&boxxlo,sizeof(double),1,fp);
	fwrite(&boxxhi,sizeof(double),1,fp);
	fwrite(&boxylo,sizeof(double),1,fp);
	fwrite(&boxyhi,sizeof(double),1,fp);
	fwrite(&boxzlo,sizeof(double),1,fp);
	fwrite(&boxzhi,sizeof(double),1,fp);
	fwrite(&size_one,sizeof(int),1,fp);
	if (multiproc) fwrite(&nclusterprocs,sizeof(int),1,fp);
	else fwrite(&nprocs,sizeof(int),1,fp);
	}

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

	void DumpCustom::header_binary_triclinic(bigint ndump)
	{
	fwrite(&update->ntimestep,sizeof(bigint),1,fp);
	fwrite(&ndump,sizeof(bigint),1,fp);
	fwrite(&domain->triclinic,sizeof(int),1,fp);
	fwrite(&domain->boundary[0][0],6*sizeof(int),1,fp);
	fwrite(&boxxlo,sizeof(double),1,fp);
	fwrite(&boxxhi,sizeof(double),1,fp);
	fwrite(&boxylo,sizeof(double),1,fp);
	fwrite(&boxyhi,sizeof(double),1,fp);
	fwrite(&boxzlo,sizeof(double),1,fp);
	fwrite(&boxzhi,sizeof(double),1,fp);
	fwrite(&boxxy,sizeof(double),1,fp);
	fwrite(&boxxz,sizeof(double),1,fp);
	fwrite(&boxyz,sizeof(double),1,fp);
	fwrite(&size_one,sizeof(int),1,fp);
	if (multiproc) fwrite(&nclusterprocs,sizeof(int),1,fp);
	else fwrite(&nprocs,sizeof(int),1,fp);
	}

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

	void DumpCustom::header_item(bigint ndump)
	{
	fprintf(fp,"ITEM: TIMESTEP\n");
	fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
	fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
	fprintf(fp,BIGINT_FORMAT "\n",ndump);
	fprintf(fp,"ITEM: BOX BOUNDS %s\n",boundstr);
	fprintf(fp,"%g %g\n",boxxlo,boxxhi);
	fprintf(fp,"%g %g\n",boxylo,boxyhi);
	fprintf(fp,"%g %g\n",boxzlo,boxzhi);
	fprintf(fp,"ITEM: ATOMS %s\n",columns);
	}

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

	void DumpCustom::header_item_triclinic(bigint ndump)
	{
	fprintf(fp,"ITEM: TIMESTEP\n");
	fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
	fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
	fprintf(fp,BIGINT_FORMAT "\n",ndump);
	fprintf(fp,"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr);
	fprintf(fp,"%g %g %g\n",boxxlo,boxxhi,boxxy);
	fprintf(fp,"%g %g %g\n",boxylo,boxyhi,boxxz);
	fprintf(fp,"%g %g %g\n",boxzlo,boxzhi,boxyz);
	fprintf(fp,"ITEM: ATOMS %s\n",columns);
	}

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

	int DumpCustom::count()
	{
	int i;

	// grow choose and variable vbuf arrays if needed

	int nlocal = atom->nlocal;
	if (nlocal > maxlocal) {
	maxlocal = atom->nmax;

	memory->destroy(choose);
	memory->destroy(dchoose);
	memory->destroy(clist);
	memory->create(choose,maxlocal,"dump:choose");
	memory->create(dchoose,maxlocal,"dump:dchoose");
	memory->create(clist,maxlocal,"dump:clist");

	for (i = 0; i < nvariable; i++) {
	memory->destroy(vbuf[i]);
	memory->create(vbuf[i],maxlocal,"dump:vbuf");
	}
	}

	// invoke Computes for per-atom quantities
	// only if within a run or minimize
	// else require that computes are current
	// this prevents a compute from being invoked by the WriteDump class

	if (ncompute) {
	if (update->whichflag == 0) {
	for (i = 0; i < ncompute; i++)
	if (compute[i]->invoked_peratom != update->ntimestep)
	error->all(FLERR,"Compute used in dump between runs is not current");
	} else {
	for (i = 0; i < ncompute; i++) {
	if (!(compute[i]->invoked_flag & INVOKED_PERATOM)) {
	compute[i]->compute_peratom();
	compute[i]->invoked_flag \|= INVOKED_PERATOM;
	}
	}
	}
	}

	// evaluate atom-style Variables for per-atom quantities

	if (nvariable)
	for (i = 0; i < nvariable; i++)
	input->variable->compute_atom(variable[i],igroup,vbuf[i],1,0);

	// choose all local atoms for output

	for (i = 0; i < nlocal; i++) choose[i] = 1;

	// un-choose if not in group

	if (igroup) {
	int *mask = atom->mask;
	for (i = 0; i < nlocal; i++)
	if (!(mask[i] & groupbit))
	choose[i] = 0;
	}

	// un-choose if not in region

	if (iregion >= 0) {
	Region *region = domain->regions[iregion];
	region->prematch();
	double **x = atom->x;
	for (i = 0; i < nlocal; i++)
	if (choose[i] && region->match(x[i][0],x[i][1],x[i][2]) == 0)
	choose[i] = 0;
	}

	// un-choose if any threshold criterion isn't met

	if (nthresh) {
	double *ptr;
	double value;
	int nstride;
	int nlocal = atom->nlocal;

	for (int ithresh = 0; ithresh < nthresh; ithresh++) {

	// customize by adding to if statement

	if (thresh_array[ithresh] == ID) {
	tagint *tag = atom->tag;
	for (i = 0; i < nlocal; i++) dchoose[i] = tag[i];
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == MOL) {
	if (!atom->molecule_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	tagint *molecule = atom->molecule;
	for (i = 0; i < nlocal; i++) dchoose[i] = molecule[i];
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == PROC) {
	for (i = 0; i < nlocal; i++) dchoose[i] = me;
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == PROCP1) {
	for (i = 0; i < nlocal; i++) dchoose[i] = me;
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == TYPE) {
	int *type = atom->type;
	for (i = 0; i < nlocal; i++) dchoose[i] = type[i];
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == ELEMENT) {
	int *type = atom->type;
	for (i = 0; i < nlocal; i++) dchoose[i] = type[i];
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == MASS) {
	if (atom->rmass) {
	ptr = atom->rmass;
	nstride = 1;
	} else {
	double *mass = atom->mass;
	int *type = atom->type;
	for (i = 0; i < nlocal; i++) dchoose[i] = mass[type[i]];
	ptr = dchoose;
	nstride = 1;
	}

	} else if (thresh_array[ithresh] == X) {
	ptr = &atom->x[0][0];
	nstride = 3;
	} else if (thresh_array[ithresh] == Y) {
	ptr = &atom->x[0][1];
	nstride = 3;
	} else if (thresh_array[ithresh] == Z) {
	ptr = &atom->x[0][2];
	nstride = 3;

	} else if (thresh_array[ithresh] == XS) {
	double **x = atom->x;
	double boxxlo = domain->boxlo[0];
	double invxprd = 1.0/domain->xprd;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = (x[i][0] - boxxlo) * invxprd;
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == YS) {
	double **x = atom->x;
	double boxylo = domain->boxlo[1];
	double invyprd = 1.0/domain->yprd;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = (x[i][1] - boxylo) * invyprd;
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == ZS) {
	double **x = atom->x;
	double boxzlo = domain->boxlo[2];
	double invzprd = 1.0/domain->zprd;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = (x[i][2] - boxzlo) * invzprd;
	ptr = dchoose;
	nstride = 1;

	} else if (thresh_array[ithresh] == XSTRI) {
	double **x = atom->x;
	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = h_inv[0]*(x[i][0]-boxlo[0]) +
	h_inv[5](x[i][1]-boxlo[1]) + h_inv[4](x[i][2]-boxlo[2]);
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == YSTRI) {
	double **x = atom->x;
	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = h_inv[1]*(x[i][1]-boxlo[1]) +
	h_inv[3]*(x[i][2]-boxlo[2]);
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == ZSTRI) {
	double **x = atom->x;
	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = h_inv[2]*(x[i][2]-boxlo[2]);
	ptr = dchoose;
	nstride = 1;

	} else if (thresh_array[ithresh] == XU) {
	double **x = atom->x;
	imageint *image = atom->image;
	double xprd = domain->xprd;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = x[i][0] + ((image[i] & IMGMASK) - IMGMAX) * xprd;
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == YU) {
	double **x = atom->x;
	imageint *image = atom->image;
	double yprd = domain->yprd;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = x[i][1] +
	((image[i] >> IMGBITS & IMGMASK) - IMGMAX) * yprd;
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == ZU) {
	double **x = atom->x;
	imageint *image = atom->image;
	double zprd = domain->zprd;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = x[i][2] + ((image[i] >> IMG2BITS) - IMGMAX) * zprd;
	ptr = dchoose;
	nstride = 1;

	} else if (thresh_array[ithresh] == XUTRI) {
	double **x = atom->x;
	imageint *image = atom->image;
	double *h = domain->h;
	int xbox,ybox,zbox;
	for (i = 0; i < nlocal; i++) {
	xbox = (image[i] & IMGMASK) - IMGMAX;
	ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
	zbox = (image[i] >> IMG2BITS) - IMGMAX;
	dchoose[i] = x[i][0] + h[0]xbox + h[5]ybox + h[4]*zbox;
	}
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == YUTRI) {
	double **x = atom->x;
	imageint *image = atom->image;
	double *h = domain->h;
	int ybox,zbox;
	for (i = 0; i < nlocal; i++) {
	ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
	zbox = (image[i] >> IMG2BITS) - IMGMAX;
	dchoose[i] = x[i][1] + h[1]ybox + h[3]zbox;
	}
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == ZUTRI) {
	double **x = atom->x;
	imageint *image = atom->image;
	double *h = domain->h;
	int zbox;
	for (i = 0; i < nlocal; i++) {
	zbox = (image[i] >> IMG2BITS) - IMGMAX;
	dchoose[i] = x[i][2] + h[2]*zbox;
	}
	ptr = dchoose;
	nstride = 1;

	} else if (thresh_array[ithresh] == XSU) {
	double **x = atom->x;
	imageint *image = atom->image;
	double boxxlo = domain->boxlo[0];
	double invxprd = 1.0/domain->xprd;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = (x[i][0] - boxxlo) * invxprd +
	(image[i] & IMGMASK) - IMGMAX;
	ptr = dchoose;
	nstride = 1;

	} else if (thresh_array[ithresh] == YSU) {
	double **x = atom->x;
	imageint *image = atom->image;
	double boxylo = domain->boxlo[1];
	double invyprd = 1.0/domain->yprd;
	for (i = 0; i < nlocal; i++)
	dchoose[i] =
	(x[i][1] - boxylo) * invyprd +
	(image[i] >> IMGBITS & IMGMASK) - IMGMAX;
	ptr = dchoose;
	nstride = 1;

	} else if (thresh_array[ithresh] == ZSU) {
	double **x = atom->x;
	imageint *image = atom->image;
	double boxzlo = domain->boxlo[2];
	double invzprd = 1.0/domain->zprd;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = (x[i][2] - boxzlo) * invzprd +
	(image[i] >> IMG2BITS) - IMGMAX;
	ptr = dchoose;
	nstride = 1;

	} else if (thresh_array[ithresh] == XSUTRI) {
	double **x = atom->x;
	imageint *image = atom->image;
	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = h_inv[0]*(x[i][0]-boxlo[0]) +
	h_inv[5]*(x[i][1]-boxlo[1]) +
	h_inv[4]*(x[i][2]-boxlo[2]) +
	(image[i] & IMGMASK) - IMGMAX;
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == YSUTRI) {
	double **x = atom->x;
	imageint *image = atom->image;
	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = h_inv[1]*(x[i][1]-boxlo[1]) +
	h_inv[3]*(x[i][2]-boxlo[2]) +
	(image[i] >> IMGBITS & IMGMASK) - IMGMAX;
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == ZSUTRI) {
	double **x = atom->x;
	imageint *image = atom->image;
	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = h_inv[2]*(x[i][2]-boxlo[2]) +
	(image[i] >> IMG2BITS) - IMGMAX;
	ptr = dchoose;
	nstride = 1;

	} else if (thresh_array[ithresh] == IX) {
	imageint *image = atom->image;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = (image[i] & IMGMASK) - IMGMAX;
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == IY) {
	imageint *image = atom->image;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == IZ) {
	imageint *image = atom->image;
	for (i = 0; i < nlocal; i++)
	dchoose[i] = (image[i] >> IMG2BITS) - IMGMAX;
	ptr = dchoose;
	nstride = 1;

	} else if (thresh_array[ithresh] == VX) {
	ptr = &atom->v[0][0];
	nstride = 3;
	} else if (thresh_array[ithresh] == VY) {
	ptr = &atom->v[0][1];
	nstride = 3;
	} else if (thresh_array[ithresh] == VZ) {
	ptr = &atom->v[0][2];
	nstride = 3;
	} else if (thresh_array[ithresh] == FX) {
	ptr = &atom->f[0][0];
	nstride = 3;
	} else if (thresh_array[ithresh] == FY) {
	ptr = &atom->f[0][1];
	nstride = 3;
	} else if (thresh_array[ithresh] == FZ) {
	ptr = &atom->f[0][2];
	nstride = 3;

	} else if (thresh_array[ithresh] == Q) {
	if (!atom->q_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = atom->q;
	nstride = 1;
	} else if (thresh_array[ithresh] == MUX) {
	if (!atom->mu_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->mu[0][0];
	nstride = 4;
	} else if (thresh_array[ithresh] == MUY) {
	if (!atom->mu_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->mu[0][1];
	nstride = 4;
	} else if (thresh_array[ithresh] == MUZ) {
	if (!atom->mu_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->mu[0][2];
	nstride = 4;
	} else if (thresh_array[ithresh] == MU) {
	if (!atom->mu_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->mu[0][3];
	nstride = 4;

	} else if (thresh_array[ithresh] == RADIUS) {
	if (!atom->radius_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = atom->radius;
	nstride = 1;
	} else if (thresh_array[ithresh] == DIAMETER) {
	if (!atom->radius_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	double *radius = atom->radius;
	for (i = 0; i < nlocal; i++) dchoose[i] = 2.0*radius[i];
	ptr = dchoose;
	nstride = 1;
	} else if (thresh_array[ithresh] == OMEGAX) {
	if (!atom->omega_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->omega[0][0];
	nstride = 3;
	} else if (thresh_array[ithresh] == OMEGAY) {
	if (!atom->omega_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->omega[0][1];
	nstride = 3;
	} else if (thresh_array[ithresh] == OMEGAZ) {
	if (!atom->omega_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->omega[0][2];
	nstride = 3;
	} else if (thresh_array[ithresh] == ANGMOMX) {
	if (!atom->angmom_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->angmom[0][0];
	nstride = 3;
	} else if (thresh_array[ithresh] == ANGMOMY) {
	if (!atom->angmom_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->angmom[0][1];
	nstride = 3;
	} else if (thresh_array[ithresh] == ANGMOMZ) {
	if (!atom->angmom_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->angmom[0][2];
	nstride = 3;
	} else if (thresh_array[ithresh] == TQX) {
	if (!atom->torque_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->torque[0][0];
	nstride = 3;
	} else if (thresh_array[ithresh] == TQY) {
	if (!atom->torque_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->torque[0][1];
	nstride = 3;
	} else if (thresh_array[ithresh] == TQZ) {
	if (!atom->torque_flag)
	error->all(FLERR,
	"Threshold for an atom property that isn't allocated");
	ptr = &atom->torque[0][2];
	nstride = 3;

	} else if (thresh_array[ithresh] == COMPUTE) {
	i = nfield + ithresh;
	if (argindex[i] == 0) {
	ptr = compute[field2index[i]]->vector_atom;
	nstride = 1;
	} else {
	ptr = &compute[field2index[i]]->array_atom[0][argindex[i]-1];
	nstride = compute[field2index[i]]->size_peratom_cols;
	}

	} else if (thresh_array[ithresh] == FIX) {
	i = nfield + ithresh;
	if (argindex[i] == 0) {
	ptr = fix[field2index[i]]->vector_atom;
	nstride = 1;
	} else {
	ptr = &fix[field2index[i]]->array_atom[0][argindex[i]-1];
	nstride = fix[field2index[i]]->size_peratom_cols;
	}

	} else if (thresh_array[ithresh] == VARIABLE) {
	i = nfield + ithresh;
	ptr = vbuf[field2index[i]];
	nstride = 1;

	} else if (thresh_array[ithresh] == DNAME) {
	int iwhich,tmp;
	i = nfield + ithresh;
	iwhich = atom->find_custom(id_custom[field2index[i]],tmp);
	ptr = atom->dvector[iwhich];
	nstride = 1;

	} else if (thresh_array[ithresh] == INAME) {
	int iwhich,tmp;
	i = nfield + ithresh;
	iwhich = atom->find_custom(id_custom[field2index[i]],tmp);

	int *ivector = atom->ivector[iwhich];
	for (i = 0; i < nlocal; i++)
	dchoose[i] = ivector[i];
	ptr = dchoose;
	nstride = 1;
	}

	// unselect atoms that don't meet threshold criterion

	value = thresh_value[ithresh];

	if (thresh_op[ithresh] == LT) {
	for (i = 0; i < nlocal; i++, ptr += nstride)
	if (choose[i] && *ptr >= value) choose[i] = 0;
	} else if (thresh_op[ithresh] == LE) {
	for (i = 0; i < nlocal; i++, ptr += nstride)
	if (choose[i] && *ptr > value) choose[i] = 0;
	} else if (thresh_op[ithresh] == GT) {
	for (i = 0; i < nlocal; i++, ptr += nstride)
	if (choose[i] && *ptr <= value) choose[i] = 0;
	} else if (thresh_op[ithresh] == GE) {
	for (i = 0; i < nlocal; i++, ptr += nstride)
	if (choose[i] && *ptr < value) choose[i] = 0;
	} else if (thresh_op[ithresh] == EQ) {
	for (i = 0; i < nlocal; i++, ptr += nstride)
	if (choose[i] && *ptr != value) choose[i] = 0;
	} else if (thresh_op[ithresh] == NEQ) {
	for (i = 0; i < nlocal; i++, ptr += nstride)
	if (choose[i] && *ptr == value) choose[i] = 0;
	}
	}
	}

	// compress choose flags into clist
	// nchoose = # of selected atoms
	// clist[i] = local index of each selected atom

	nchoose = 0;
	for (i = 0; i < nlocal; i++)
	if (choose[i]) clist[nchoose++] = i;

	return nchoose;
	}

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

	void DumpCustom::pack(tagint *ids)
	{
	for (int n = 0; n < size_one; n++) (this->*pack_choice[n])(n);
	if (ids) {
	tagint *tag = atom->tag;
	for (int i = 0; i < nchoose; i++)
	ids[i] = tag[clist[i]];
	}
	}

	/* ----------------------------------------------------------------------
	convert mybuf of doubles to one big formatted string in sbuf
	return -1 if strlen exceeds an int, since used as arg in MPI calls in Dump
	------------------------------------------------------------------------- */

	int DumpCustom::convert_string(int n, double *mybuf)
	{
	int i,j;

	int offset = 0;
	int m = 0;
	for (i = 0; i < n; i++) {
	if (offset + size_one*ONEFIELD > maxsbuf) {
	if ((bigint) maxsbuf + DELTA > MAXSMALLINT) return -1;
	maxsbuf += DELTA;
	memory->grow(sbuf,maxsbuf,"dump:sbuf");
	}

	for (j = 0; j < size_one; j++) {
	if (vtype[j] == INT)
	offset += sprintf(&sbuf[offset],vformat[j],static_cast<int> (mybuf[m]));
	else if (vtype[j] == DOUBLE)
	offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]);
	else if (vtype[j] == STRING)
	offset += sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]);
	else if (vtype[j] == BIGINT)
	offset += sprintf(&sbuf[offset],vformat[j],
	static_cast<bigint> (mybuf[m]));
	m++;
	}
	offset += sprintf(&sbuf[offset],"\n");
	}

	return offset;
	}

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

	void DumpCustom::write_data(int n, double *mybuf)
	{
	(this->*write_choice)(n,mybuf);
	}

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

	void DumpCustom::write_binary(int n, double *mybuf)
	{
	n *= size_one;
	fwrite(&n,sizeof(int),1,fp);
	fwrite(mybuf,sizeof(double),n,fp);
	}

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

	void DumpCustom::write_string(int n, double *mybuf)
	{
	fwrite(mybuf,sizeof(char),n,fp);
	}

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

	void DumpCustom::write_lines(int n, double *mybuf)
	{
	int i,j;

	int m = 0;
	for (i = 0; i < n; i++) {
	for (j = 0; j < size_one; j++) {
	if (vtype[j] == INT) fprintf(fp,vformat[j],static_cast<int> (mybuf[m]));
	else if (vtype[j] == DOUBLE) fprintf(fp,vformat[j],mybuf[m]);
	else if (vtype[j] == STRING)
	fprintf(fp,vformat[j],typenames[(int) mybuf[m]]);
	else if (vtype[j] == BIGINT)
	fprintf(fp,vformat[j],static_cast<bigint> (mybuf[m]));
	m++;
	}
	fprintf(fp,"\n");
	}
	}

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

	int DumpCustom::parse_fields(int narg, char **arg)
	{
	// customize by adding to if statement

	int i;
	for (int iarg = 5; iarg < narg; iarg++) {
	i = iarg-5;

	if (strcmp(arg[iarg],"id") == 0) {
	pack_choice[i] = &DumpCustom::pack_id;
	if (sizeof(tagint) == sizeof(smallint)) vtype[i] = INT;
	else vtype[i] = BIGINT;
	} else if (strcmp(arg[iarg],"mol") == 0) {
	if (!atom->molecule_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_molecule;
	vtype[i] = INT;
	} else if (strcmp(arg[iarg],"proc") == 0) {
	pack_choice[i] = &DumpCustom::pack_proc;
	vtype[i] = INT;
	} else if (strcmp(arg[iarg],"procp1") == 0) {
	pack_choice[i] = &DumpCustom::pack_procp1;
	vtype[i] = INT;
	} else if (strcmp(arg[iarg],"type") == 0) {
	pack_choice[i] = &DumpCustom::pack_type;
	vtype[i] = INT;
	} else if (strcmp(arg[iarg],"element") == 0) {
	pack_choice[i] = &DumpCustom::pack_type;
	vtype[i] = STRING;
	} else if (strcmp(arg[iarg],"mass") == 0) {
	pack_choice[i] = &DumpCustom::pack_mass;
	vtype[i] = DOUBLE;

	} else if (strcmp(arg[iarg],"x") == 0) {
	pack_choice[i] = &DumpCustom::pack_x;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"y") == 0) {
	pack_choice[i] = &DumpCustom::pack_y;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"z") == 0) {
	pack_choice[i] = &DumpCustom::pack_z;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"xs") == 0) {
	if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_xs_triclinic;
	else pack_choice[i] = &DumpCustom::pack_xs;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"ys") == 0) {
	if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_ys_triclinic;
	else pack_choice[i] = &DumpCustom::pack_ys;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"zs") == 0) {
	if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zs_triclinic;
	else pack_choice[i] = &DumpCustom::pack_zs;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"xu") == 0) {
	if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_xu_triclinic;
	else pack_choice[i] = &DumpCustom::pack_xu;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"yu") == 0) {
	if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_yu_triclinic;
	else pack_choice[i] = &DumpCustom::pack_yu;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"zu") == 0) {
	if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zu_triclinic;
	else pack_choice[i] = &DumpCustom::pack_zu;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"xsu") == 0) {
	if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_xsu_triclinic;
	else pack_choice[i] = &DumpCustom::pack_xsu;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"ysu") == 0) {
	if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_ysu_triclinic;
	else pack_choice[i] = &DumpCustom::pack_ysu;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"zsu") == 0) {
	if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zsu_triclinic;
	else pack_choice[i] = &DumpCustom::pack_zsu;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"ix") == 0) {
	pack_choice[i] = &DumpCustom::pack_ix;
	vtype[i] = INT;
	} else if (strcmp(arg[iarg],"iy") == 0) {
	pack_choice[i] = &DumpCustom::pack_iy;
	vtype[i] = INT;
	} else if (strcmp(arg[iarg],"iz") == 0) {
	pack_choice[i] = &DumpCustom::pack_iz;
	vtype[i] = INT;

	} else if (strcmp(arg[iarg],"vx") == 0) {
	pack_choice[i] = &DumpCustom::pack_vx;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"vy") == 0) {
	pack_choice[i] = &DumpCustom::pack_vy;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"vz") == 0) {
	pack_choice[i] = &DumpCustom::pack_vz;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"fx") == 0) {
	pack_choice[i] = &DumpCustom::pack_fx;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"fy") == 0) {
	pack_choice[i] = &DumpCustom::pack_fy;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"fz") == 0) {
	pack_choice[i] = &DumpCustom::pack_fz;
	vtype[i] = DOUBLE;

	} else if (strcmp(arg[iarg],"q") == 0) {
	if (!atom->q_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_q;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"mux") == 0) {
	if (!atom->mu_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_mux;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"muy") == 0) {
	if (!atom->mu_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_muy;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"muz") == 0) {
	if (!atom->mu_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_muz;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"mu") == 0) {
	if (!atom->mu_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_mu;
	vtype[i] = DOUBLE;

	} else if (strcmp(arg[iarg],"radius") == 0) {
	if (!atom->radius_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_radius;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"diameter") == 0) {
	if (!atom->radius_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_diameter;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"omegax") == 0) {
	if (!atom->omega_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_omegax;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"omegay") == 0) {
	if (!atom->omega_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_omegay;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"omegaz") == 0) {
	if (!atom->omega_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_omegaz;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"angmomx") == 0) {
	if (!atom->angmom_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_angmomx;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"angmomy") == 0) {
	if (!atom->angmom_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_angmomy;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"angmomz") == 0) {
	if (!atom->angmom_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_angmomz;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"tqx") == 0) {
	if (!atom->torque_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_tqx;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"tqy") == 0) {
	if (!atom->torque_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_tqy;
	vtype[i] = DOUBLE;
	} else if (strcmp(arg[iarg],"tqz") == 0) {
	if (!atom->torque_flag)
	error->all(FLERR,"Dumping an atom property that isn't allocated");
	pack_choice[i] = &DumpCustom::pack_tqz;
	vtype[i] = DOUBLE;

	// compute value = c_ID
	// if no trailing [], then arg is set to 0, else arg is int between []

	} else if (strncmp(arg[iarg],"c_",2) == 0) {
	pack_choice[i] = &DumpCustom::pack_compute;
	vtype[i] = DOUBLE;

	int n = strlen(arg[iarg]);
	char *suffix = new char[n];
	strcpy(suffix,&arg[iarg][2]);

	char *ptr = strchr(suffix,'[');
	if (ptr) {
	if (suffix[strlen(suffix)-1] != ']')
	error->all(FLERR,"Invalid attribute in dump custom command");
	argindex[i] = atoi(ptr+1);
	*ptr = '\0';
	} else argindex[i] = 0;

	n = modify->find_compute(suffix);
	if (n < 0) error->all(FLERR,"Could not find dump custom compute ID");
	if (modify->compute[n]->peratom_flag == 0)
	error->all(FLERR,"Dump custom compute does not compute per-atom info");
	if (argindex[i] == 0 && modify->compute[n]->size_peratom_cols > 0)
	error->all(FLERR,
	"Dump custom compute does not calculate per-atom vector");
	if (argindex[i] > 0 && modify->compute[n]->size_peratom_cols == 0)
	error->all(FLERR,
	"Dump custom compute does not calculate per-atom array");
	if (argindex[i] > 0 &&
	argindex[i] > modify->compute[n]->size_peratom_cols)
	error->all(FLERR,"Dump custom compute vector is accessed out-of-range");

	field2index[i] = add_compute(suffix);
	delete [] suffix;

	// fix value = f_ID
	// if no trailing [], then arg is set to 0, else arg is between []

	} else if (strncmp(arg[iarg],"f_",2) == 0) {
	pack_choice[i] = &DumpCustom::pack_fix;
	vtype[i] = DOUBLE;

	int n = strlen(arg[iarg]);
	char *suffix = new char[n];
	strcpy(suffix,&arg[iarg][2]);

	char *ptr = strchr(suffix,'[');
	if (ptr) {
	if (suffix[strlen(suffix)-1] != ']')
	error->all(FLERR,"Invalid attribute in dump custom command");
	argindex[i] = atoi(ptr+1);
	*ptr = '\0';
	} else argindex[i] = 0;

	n = modify->find_fix(suffix);
	if (n < 0) error->all(FLERR,"Could not find dump custom fix ID");
	if (modify->fix[n]->peratom_flag == 0)
	error->all(FLERR,"Dump custom fix does not compute per-atom info");
	if (argindex[i] == 0 && modify->fix[n]->size_peratom_cols > 0)
	error->all(FLERR,"Dump custom fix does not compute per-atom vector");
	if (argindex[i] > 0 && modify->fix[n]->size_peratom_cols == 0)
	error->all(FLERR,"Dump custom fix does not compute per-atom array");
	if (argindex[i] > 0 &&
	argindex[i] > modify->fix[n]->size_peratom_cols)
	error->all(FLERR,"Dump custom fix vector is accessed out-of-range");

	field2index[i] = add_fix(suffix);
	delete [] suffix;

	// variable value = v_name

	} else if (strncmp(arg[iarg],"v_",2) == 0) {
	pack_choice[i] = &DumpCustom::pack_variable;
	vtype[i] = DOUBLE;

	int n = strlen(arg[iarg]);
	char *suffix = new char[n];
	strcpy(suffix,&arg[iarg][2]);

	argindex[i] = 0;

	n = input->variable->find(suffix);
	if (n < 0) error->all(FLERR,"Could not find dump custom variable name");
	if (input->variable->atomstyle(n) == 0)
	error->all(FLERR,"Dump custom variable is not atom-style variable");

	field2index[i] = add_variable(suffix);
	delete [] suffix;

	// custom per-atom floating point value = d_ID

	} else if (strncmp(arg[iarg],"d_",2) == 0) {
	pack_choice[i] = &DumpCustom::pack_custom;
	vtype[i] = DOUBLE;

	int n = strlen(arg[iarg]);
	char *suffix = new char[n];
	strcpy(suffix,&arg[iarg][2]);
	argindex[i] = 0;

	int tmp = -1;
	n = atom->find_custom(suffix,tmp);
	if (n < 0)
	error->all(FLERR,"Could not find custom per-atom property ID");

	if (tmp != 1)
	error->all(FLERR,"Custom per-atom property ID is not floating point");

	field2index[i] = add_custom(suffix,1);
	delete [] suffix;

	// custom per-atom integer value = i_ID

	} else if (strncmp(arg[iarg],"i_",2) == 0) {
	pack_choice[i] = &DumpCustom::pack_custom;
	vtype[i] = INT;

	int n = strlen(arg[iarg]);
	char *suffix = new char[n];
	strcpy(suffix,&arg[iarg][2]);
	argindex[i] = 0;

	int tmp = -1;
	n = atom->find_custom(suffix,tmp);
	if (n < 0)
	error->all(FLERR,"Could not find custom per-atom property ID");

	if (tmp != 0)
	error->all(FLERR,"Custom per-atom property ID is not integer");

	field2index[i] = add_custom(suffix,0);
	delete [] suffix;

	} else return iarg;
	}

	return narg;
	}

	/* ----------------------------------------------------------------------
	add Compute to list of Compute objects used by dump
	return index of where this Compute is in list
	if already in list, do not add, just return index, else add to list
	------------------------------------------------------------------------- */

	int DumpCustom::add_compute(char *id)
	{
	int icompute;
	for (icompute = 0; icompute < ncompute; icompute++)
	if (strcmp(id,id_compute[icompute]) == 0) break;
	if (icompute < ncompute) return icompute;

	id_compute = (char **)
	memory->srealloc(id_compute,(ncompute+1)sizeof(char ),"dump:id_compute");
	delete [] compute;
	compute = new Compute*[ncompute+1];

	int n = strlen(id) + 1;
	id_compute[ncompute] = new char[n];
	strcpy(id_compute[ncompute],id);
	ncompute++;
	return ncompute-1;
	}

	/* ----------------------------------------------------------------------
	add Fix to list of Fix objects used by dump
	return index of where this Fix is in list
	if already in list, do not add, just return index, else add to list
	------------------------------------------------------------------------- */

	int DumpCustom::add_fix(char *id)
	{
	int ifix;
	for (ifix = 0; ifix < nfix; ifix++)
	if (strcmp(id,id_fix[ifix]) == 0) break;
	if (ifix < nfix) return ifix;

	id_fix = (char **)
	memory->srealloc(id_fix,(nfix+1)sizeof(char ),"dump:id_fix");
	delete [] fix;
	fix = new Fix*[nfix+1];

	int n = strlen(id) + 1;
	id_fix[nfix] = new char[n];
	strcpy(id_fix[nfix],id);
	nfix++;
	return nfix-1;
	}

	/* ----------------------------------------------------------------------
	add Variable to list of Variables used by dump
	return index of where this Variable is in list
	if already in list, do not add, just return index, else add to list
	------------------------------------------------------------------------- */

	int DumpCustom::add_variable(char *id)
	{
	int ivariable;
	for (ivariable = 0; ivariable < nvariable; ivariable++)
	if (strcmp(id,id_variable[ivariable]) == 0) break;
	if (ivariable < nvariable) return ivariable;

	id_variable = (char **)
	memory->srealloc(id_variable,(nvariable+1)sizeof(char ),
	"dump:id_variable");
	delete [] variable;
	variable = new int[nvariable+1];
	delete [] vbuf;
	vbuf = new double*[nvariable+1];
	for (int i = 0; i <= nvariable; i++) vbuf[i] = NULL;

	int n = strlen(id) + 1;
	id_variable[nvariable] = new char[n];
	strcpy(id_variable[nvariable],id);
	nvariable++;
	return nvariable-1;
	}

	/* ----------------------------------------------------------------------
	add custom atom property to list used by dump
	return index of where this property is in list
	if already in list, do not add, just return index, else add to list
	------------------------------------------------------------------------- */

	int DumpCustom::add_custom(char *id, int flag)
	{
	int icustom;
	for (icustom = 0; icustom < ncustom; icustom++)
	if ((strcmp(id,id_custom[icustom]) == 0)
	&& (flag == flag_custom[icustom])) break;
	if (icustom < ncustom) return icustom;

	id_custom = (char **)
	memory->srealloc(id_custom,(ncustom+1)sizeof(char ),"dump:id_custom");
	flag_custom = (int *)
	memory->srealloc(flag_custom,(ncustom+1)*sizeof(int),"dump:flag_custom");

	int n = strlen(id) + 1;
	id_custom[ncustom] = new char[n];
	strcpy(id_custom[ncustom],id);
	flag_custom[ncustom] = flag;

	ncustom++;
	return ncustom-1;
	}

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

	int DumpCustom::modify_param(int narg, char **arg)
	{
	if (strcmp(arg[0],"region") == 0) {
	if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
	if (strcmp(arg[1],"none") == 0) iregion = -1;
	else {
	iregion = domain->find_region(arg[1]);
	if (iregion == -1)
	error->all(FLERR,"Dump_modify region ID does not exist");
	delete [] idregion;
	int n = strlen(arg[1]) + 1;
	idregion = new char[n];
	strcpy(idregion,arg[1]);
	}
	return 2;
	}

	if (strcmp(arg[0],"element") == 0) {
	if (narg < ntypes+1)
	error->all(FLERR,"Dump modify element names do not match atom types");

	if (typenames) {
	for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
	delete [] typenames;
	typenames = NULL;
	}

	typenames = new char*[ntypes+1];
	for (int itype = 1; itype <= ntypes; itype++) {
	int n = strlen(arg[itype]) + 1;
	typenames[itype] = new char[n];
	strcpy(typenames[itype],arg[itype]);
	}
	return ntypes+1;
	}

	if (strcmp(arg[0],"thresh") == 0) {
	if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
	if (strcmp(arg[1],"none") == 0) {
	if (nthresh) {
	memory->destroy(thresh_array);
	memory->destroy(thresh_op);
	memory->destroy(thresh_value);
	thresh_array = NULL;
	thresh_op = NULL;
	thresh_value = NULL;
	}
	nthresh = 0;
	return 2;
	}

	if (narg < 4) error->all(FLERR,"Illegal dump_modify command");

	// grow threshold arrays

	memory->grow(thresh_array,nthresh+1,"dump:thresh_array");
	memory->grow(thresh_op,(nthresh+1),"dump:thresh_op");
	memory->grow(thresh_value,(nthresh+1),"dump:thresh_value");

	// set attribute type of threshold
	// customize by adding to if statement

	if (strcmp(arg[1],"id") == 0) thresh_array[nthresh] = ID;
	else if (strcmp(arg[1],"mol") == 0) thresh_array[nthresh] = MOL;
	else if (strcmp(arg[1],"proc") == 0) thresh_array[nthresh] = PROC;
	else if (strcmp(arg[1],"procp1") == 0) thresh_array[nthresh] = PROCP1;
	else if (strcmp(arg[1],"type") == 0) thresh_array[nthresh] = TYPE;
	else if (strcmp(arg[1],"mass") == 0) thresh_array[nthresh] = MASS;

	else if (strcmp(arg[1],"x") == 0) thresh_array[nthresh] = X;
	else if (strcmp(arg[1],"y") == 0) thresh_array[nthresh] = Y;
	else if (strcmp(arg[1],"z") == 0) thresh_array[nthresh] = Z;

	else if (strcmp(arg[1],"xs") == 0 && domain->triclinic == 0)
	thresh_array[nthresh] = XS;
	else if (strcmp(arg[1],"xs") == 0 && domain->triclinic == 1)
	thresh_array[nthresh] = XSTRI;
	else if (strcmp(arg[1],"ys") == 0 && domain->triclinic == 0)
	thresh_array[nthresh] = YS;
	else if (strcmp(arg[1],"ys") == 0 && domain->triclinic == 1)
	thresh_array[nthresh] = YSTRI;
	else if (strcmp(arg[1],"zs") == 0 && domain->triclinic == 0)
	thresh_array[nthresh] = ZS;
	else if (strcmp(arg[1],"zs") == 0 && domain->triclinic == 1)
	thresh_array[nthresh] = ZSTRI;

	else if (strcmp(arg[1],"xu") == 0 && domain->triclinic == 0)
	thresh_array[nthresh] = XU;
	else if (strcmp(arg[1],"xu") == 0 && domain->triclinic == 1)
	thresh_array[nthresh] = XUTRI;
	else if (strcmp(arg[1],"yu") == 0 && domain->triclinic == 0)
	thresh_array[nthresh] = YU;
	else if (strcmp(arg[1],"yu") == 0 && domain->triclinic == 1)
	thresh_array[nthresh] = YUTRI;
	else if (strcmp(arg[1],"zu") == 0 && domain->triclinic == 0)
	thresh_array[nthresh] = ZU;
	else if (strcmp(arg[1],"zu") == 0 && domain->triclinic == 1)
	thresh_array[nthresh] = ZUTRI;

	else if (strcmp(arg[1],"xsu") == 0 && domain->triclinic == 0)
	thresh_array[nthresh] = XSU;
	else if (strcmp(arg[1],"xsu") == 0 && domain->triclinic == 1)
	thresh_array[nthresh] = XSUTRI;
	else if (strcmp(arg[1],"ysu") == 0 && domain->triclinic == 0)
	thresh_array[nthresh] = YSU;
	else if (strcmp(arg[1],"ysu") == 0 && domain->triclinic == 1)
	thresh_array[nthresh] = YSUTRI;
	else if (strcmp(arg[1],"zsu") == 0 && domain->triclinic == 0)
	thresh_array[nthresh] = ZSU;
	else if (strcmp(arg[1],"zsu") == 0 && domain->triclinic == 1)
	thresh_array[nthresh] = ZSUTRI;

	else if (strcmp(arg[1],"ix") == 0) thresh_array[nthresh] = IX;
	else if (strcmp(arg[1],"iy") == 0) thresh_array[nthresh] = IY;
	else if (strcmp(arg[1],"iz") == 0) thresh_array[nthresh] = IZ;
	else if (strcmp(arg[1],"vx") == 0) thresh_array[nthresh] = VX;
	else if (strcmp(arg[1],"vy") == 0) thresh_array[nthresh] = VY;
	else if (strcmp(arg[1],"vz") == 0) thresh_array[nthresh] = VZ;
	else if (strcmp(arg[1],"fx") == 0) thresh_array[nthresh] = FX;
	else if (strcmp(arg[1],"fy") == 0) thresh_array[nthresh] = FY;
	else if (strcmp(arg[1],"fz") == 0) thresh_array[nthresh] = FZ;

	else if (strcmp(arg[1],"q") == 0) thresh_array[nthresh] = Q;
	else if (strcmp(arg[1],"mux") == 0) thresh_array[nthresh] = MUX;
	else if (strcmp(arg[1],"muy") == 0) thresh_array[nthresh] = MUY;
	else if (strcmp(arg[1],"muz") == 0) thresh_array[nthresh] = MUZ;
	else if (strcmp(arg[1],"mu") == 0) thresh_array[nthresh] = MU;

	else if (strcmp(arg[1],"radius") == 0) thresh_array[nthresh] = RADIUS;
	else if (strcmp(arg[1],"diameter") == 0) thresh_array[nthresh] = DIAMETER;
	else if (strcmp(arg[1],"omegax") == 0) thresh_array[nthresh] = OMEGAX;
	else if (strcmp(arg[1],"omegay") == 0) thresh_array[nthresh] = OMEGAY;
	else if (strcmp(arg[1],"omegaz") == 0) thresh_array[nthresh] = OMEGAZ;
	else if (strcmp(arg[1],"angmomx") == 0) thresh_array[nthresh] = ANGMOMX;
	else if (strcmp(arg[1],"angmomy") == 0) thresh_array[nthresh] = ANGMOMY;
	else if (strcmp(arg[1],"angmomz") == 0) thresh_array[nthresh] = ANGMOMZ;
	else if (strcmp(arg[1],"tqx") == 0) thresh_array[nthresh] = TQX;
	else if (strcmp(arg[1],"tqy") == 0) thresh_array[nthresh] = TQY;
	else if (strcmp(arg[1],"tqz") == 0) thresh_array[nthresh] = TQZ;

	// compute value = c_ID
	// if no trailing [], then arg is set to 0, else arg is between []
	// must grow field2index and argindex arrays, since access is beyond nfield

	else if (strncmp(arg[1],"c_",2) == 0) {
	thresh_array[nthresh] = COMPUTE;
	memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
	memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
	int n = strlen(arg[1]);
	char *suffix = new char[n];
	strcpy(suffix,&arg[1][2]);

	char *ptr = strchr(suffix,'[');
	if (ptr) {
	if (suffix[strlen(suffix)-1] != ']')
	error->all(FLERR,"Invalid attribute in dump modify command");
	argindex[nfield+nthresh] = atoi(ptr+1);
	*ptr = '\0';
	} else argindex[nfield+nthresh] = 0;

	n = modify->find_compute(suffix);
	if (n < 0) error->all(FLERR,"Could not find dump modify compute ID");

	if (modify->compute[n]->peratom_flag == 0)
	error->all(FLERR,
	"Dump modify compute ID does not compute per-atom info");
	if (argindex[nfield+nthresh] == 0 &&
	modify->compute[n]->size_peratom_cols > 0)
	error->all(FLERR,
	"Dump modify compute ID does not compute per-atom vector");
	if (argindex[nfield+nthresh] > 0 &&
	modify->compute[n]->size_peratom_cols == 0)
	error->all(FLERR,
	"Dump modify compute ID does not compute per-atom array");
	if (argindex[nfield+nthresh] > 0 &&
	argindex[nfield+nthresh] > modify->compute[n]->size_peratom_cols)
	error->all(FLERR,"Dump modify compute ID vector is not large enough");

	field2index[nfield+nthresh] = add_compute(suffix);
	delete [] suffix;

	// fix value = f_ID
	// if no trailing [], then arg is set to 0, else arg is between []
	// must grow field2index and argindex arrays, since access is beyond nfield

	} else if (strncmp(arg[1],"f_",2) == 0) {
	thresh_array[nthresh] = FIX;
	memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
	memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
	int n = strlen(arg[1]);
	char *suffix = new char[n];
	strcpy(suffix,&arg[1][2]);

	char *ptr = strchr(suffix,'[');
	if (ptr) {
	if (suffix[strlen(suffix)-1] != ']')
	error->all(FLERR,"Invalid attribute in dump modify command");
	argindex[nfield+nthresh] = atoi(ptr+1);
	*ptr = '\0';
	} else argindex[nfield+nthresh] = 0;

	n = modify->find_fix(suffix);
	if (n < 0) error->all(FLERR,"Could not find dump modify fix ID");

	if (modify->fix[n]->peratom_flag == 0)
	error->all(FLERR,"Dump modify fix ID does not compute per-atom info");
	if (argindex[nfield+nthresh] == 0 &&
	modify->fix[n]->size_peratom_cols > 0)
	error->all(FLERR,"Dump modify fix ID does not compute per-atom vector");
	if (argindex[nfield+nthresh] > 0 &&
	modify->fix[n]->size_peratom_cols == 0)
	error->all(FLERR,"Dump modify fix ID does not compute per-atom array");
	if (argindex[nfield+nthresh] > 0 &&
	argindex[nfield+nthresh] > modify->fix[n]->size_peratom_cols)
	error->all(FLERR,"Dump modify fix ID vector is not large enough");

	field2index[nfield+nthresh] = add_fix(suffix);
	delete [] suffix;

	// variable value = v_ID
	// must grow field2index and argindex arrays, since access is beyond nfield

	} else if (strncmp(arg[1],"v_",2) == 0) {
	thresh_array[nthresh] = VARIABLE;
	memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
	memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
	int n = strlen(arg[1]);
	char *suffix = new char[n];
	strcpy(suffix,&arg[1][2]);

	argindex[nfield+nthresh] = 0;

	n = input->variable->find(suffix);
	if (n < 0) error->all(FLERR,"Could not find dump modify variable name");
	if (input->variable->atomstyle(n) == 0)
	error->all(FLERR,"Dump modify variable is not atom-style variable");

	field2index[nfield+nthresh] = add_variable(suffix);
	delete [] suffix;

	// custom per atom floating point value = d_ID
	// must grow field2index and argindex arrays, since access is beyond nfield

	} else if (strncmp(arg[1],"d_",2) == 0) {
	thresh_array[nthresh] = DNAME;
	memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
	memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
	int n = strlen(arg[1]);
	char *suffix = new char[n];
	strcpy(suffix,&arg[1][2]);
	argindex[nfield+nthresh] = 0;

	int tmp = -1;
	n = atom->find_custom(suffix,tmp);
	if ((n < 0) \|\| (tmp != 1))
	error->all(FLERR,"Could not find dump modify "
	"custom atom floating point property ID");

	field2index[nfield+nthresh] = add_custom(suffix,1);
	delete [] suffix;

	// custom per atom integer value = i_ID
	// must grow field2index and argindex arrays, since access is beyond nfield

	} else if (strncmp(arg[1],"i_",2) == 0) {
	thresh_array[nthresh] = INAME;
	memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
	memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
	int n = strlen(arg[1]);
	char *suffix = new char[n];
	strcpy(suffix,&arg[1][2]);
	argindex[nfield+nthresh] = 0;

	int tmp = -1;
	n = atom->find_custom(suffix,tmp);
	if ((n < 0) \|\| (tmp != 0))
	error->all(FLERR,"Could not find dump modify "
	"custom atom integer property ID");

	field2index[nfield+nthresh] = add_custom(suffix,0);
	delete [] suffix;

	} else error->all(FLERR,"Invalid dump_modify threshhold operator");

	// set operation type of threshold

	if (strcmp(arg[2],"<") == 0) thresh_op[nthresh] = LT;
	else if (strcmp(arg[2],"<=") == 0) thresh_op[nthresh] = LE;
	else if (strcmp(arg[2],">") == 0) thresh_op[nthresh] = GT;
	else if (strcmp(arg[2],">=") == 0) thresh_op[nthresh] = GE;
	else if (strcmp(arg[2],"==") == 0) thresh_op[nthresh] = EQ;
	else if (strcmp(arg[2],"!=") == 0) thresh_op[nthresh] = NEQ;
	else error->all(FLERR,"Invalid dump_modify threshold operator");

	// set threshold value

	thresh_value[nthresh] = force->numeric(FLERR,arg[3]);

	nthresh++;
	return 4;
	}

	return 0;
	}

	/* ----------------------------------------------------------------------
	return # of bytes of allocated memory in buf, choose, variable arrays
	------------------------------------------------------------------------- */

	bigint DumpCustom::memory_usage()
	{
	bigint bytes = Dump::memory_usage();
	bytes += memory->usage(choose,maxlocal);
	bytes += memory->usage(dchoose,maxlocal);
	bytes += memory->usage(clist,maxlocal);
	bytes += memory->usage(vbuf,nvariable,maxlocal);
	return bytes;
	}

	/* ----------------------------------------------------------------------
	extraction of Compute, Fix, Variable results
	------------------------------------------------------------------------- */

	void DumpCustom::pack_compute(int n)
	{
	double *vector = compute[field2index[n]]->vector_atom;
	double **array = compute[field2index[n]]->array_atom;
	int index = argindex[n];

	if (index == 0) {
	for (int i = 0; i < nchoose; i++) {
	buf[n] = vector[clist[i]];
	n += size_one;
	}
	} else {
	index--;
	for (int i = 0; i < nchoose; i++) {
	buf[n] = array[clist[i]][index];
	n += size_one;
	}
	}
	}

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

	void DumpCustom::pack_fix(int n)
	{
	double *vector = fix[field2index[n]]->vector_atom;
	double **array = fix[field2index[n]]->array_atom;
	int index = argindex[n];

	if (index == 0) {
	for (int i = 0; i < nchoose; i++) {
	buf[n] = vector[clist[i]];
	n += size_one;
	}
	} else {
	index--;
	for (int i = 0; i < nchoose; i++) {
	buf[n] = array[clist[i]][index];
	n += size_one;
	}
	}
	}

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

	void DumpCustom::pack_variable(int n)
	{
	double *vector = vbuf[field2index[n]];

	for (int i = 0; i < nchoose; i++) {
	buf[n] = vector[clist[i]];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_custom(int n)
	{

	int index = field2index[n];

	if (flag_custom[index] == 0) { // integer
	int iwhich,tmp;
	iwhich = atom->find_custom(id_custom[index],tmp);

	int *ivector = atom->ivector[iwhich];
	for (int i = 0; i < nchoose; i++) {
	buf[n] = ivector[clist[i]];
	n += size_one;
	}
	} else if (flag_custom[index] == 1) { // double
	int iwhich,tmp;
	iwhich = atom->find_custom(id_custom[index],tmp);

	double *dvector = atom->dvector[iwhich];
	for (int i = 0; i < nchoose; i++) {
	buf[n] = dvector[clist[i]];
	n += size_one;
	}
	}
	}

	/* ----------------------------------------------------------------------
	one method for every attribute dump custom can output
	the atom property is packed into buf starting at n with stride size_one
	customize a new attribute by adding a method
	------------------------------------------------------------------------- */

	void DumpCustom::pack_id(int n)
	{
	tagint *tag = atom->tag;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = tag[clist[i]];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_molecule(int n)
	{
	tagint *molecule = atom->molecule;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = molecule[clist[i]];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_proc(int n)
	{
	for (int i = 0; i < nchoose; i++) {
	buf[n] = me;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_procp1(int n)
	{
	for (int i = 0; i < nchoose; i++) {
	buf[n] = me+1;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_type(int n)
	{
	int *type = atom->type;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = type[clist[i]];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_mass(int n)
	{
	int *type = atom->type;
	double *mass = atom->mass;
	double *rmass = atom->rmass;

	if (rmass) {
	for (int i = 0; i < nchoose; i++) {
	buf[n] = rmass[clist[i]];
	n += size_one;
	}
	} else {
	for (int i = 0; i < nchoose; i++) {
	buf[n] = mass[type[clist[i]]];
	n += size_one;
	}
	}
	}

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

	void DumpCustom::pack_x(int n)
	{
	double **x = atom->x;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = x[clist[i]][0];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_y(int n)
	{
	double **x = atom->x;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = x[clist[i]][1];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_z(int n)
	{
	double **x = atom->x;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = x[clist[i]][2];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_xs(int n)
	{
	double **x = atom->x;

	double boxxlo = domain->boxlo[0];
	double invxprd = 1.0/domain->xprd;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = (x[clist[i]][0] - boxxlo) * invxprd;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_ys(int n)
	{
	double **x = atom->x;

	double boxylo = domain->boxlo[1];
	double invyprd = 1.0/domain->yprd;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = (x[clist[i]][1] - boxylo) * invyprd;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_zs(int n)
	{
	double **x = atom->x;

	double boxzlo = domain->boxlo[2];
	double invzprd = 1.0/domain->zprd;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = (x[clist[i]][2] - boxzlo) * invzprd;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_xs_triclinic(int n)
	{
	int j;
	double **x = atom->x;

	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = h_inv[0](x[j][0]-boxlo[0]) + h_inv[5](x[j][1]-boxlo[1]) +
	h_inv[4]*(x[j][2]-boxlo[2]);
	n += size_one;
	}
	}

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

	void DumpCustom::pack_ys_triclinic(int n)
	{
	int j;
	double **x = atom->x;

	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = h_inv[1](x[j][1]-boxlo[1]) + h_inv[3](x[j][2]-boxlo[2]);
	n += size_one;
	}
	}

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

	void DumpCustom::pack_zs_triclinic(int n)
	{
	double **x = atom->x;

	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = h_inv[2]*(x[clist[i]][2]-boxlo[2]);
	n += size_one;
	}
	}

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

	void DumpCustom::pack_xu(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double xprd = domain->xprd;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = x[j][0] + ((image[j] & IMGMASK) - IMGMAX) * xprd;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_yu(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double yprd = domain->yprd;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = x[j][1] + ((image[j] >> IMGBITS & IMGMASK) - IMGMAX) * yprd;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_zu(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double zprd = domain->zprd;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = x[j][2] + ((image[j] >> IMG2BITS) - IMGMAX) * zprd;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_xu_triclinic(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double *h = domain->h;
	int xbox,ybox,zbox;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	xbox = (image[j] & IMGMASK) - IMGMAX;
	ybox = (image[j] >> IMGBITS & IMGMASK) - IMGMAX;
	zbox = (image[j] >> IMG2BITS) - IMGMAX;
	buf[n] = x[j][0] + h[0]xbox + h[5]ybox + h[4]*zbox;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_yu_triclinic(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double *h = domain->h;
	int ybox,zbox;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	ybox = (image[j] >> IMGBITS & IMGMASK) - IMGMAX;
	zbox = (image[j] >> IMG2BITS) - IMGMAX;
	buf[n] = x[j][1] + h[1]ybox + h[3]zbox;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_zu_triclinic(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double *h = domain->h;
	int zbox;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	zbox = (image[j] >> IMG2BITS) - IMGMAX;
	buf[n] = x[j][2] + h[2]*zbox;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_xsu(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double boxxlo = domain->boxlo[0];
	double invxprd = 1.0/domain->xprd;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = (x[j][0] - boxxlo) * invxprd + (image[j] & IMGMASK) - IMGMAX;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_ysu(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double boxylo = domain->boxlo[1];
	double invyprd = 1.0/domain->yprd;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = (x[j][1] - boxylo) * invyprd + (image[j] >> IMGBITS & IMGMASK) - IMGMAX;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_zsu(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double boxzlo = domain->boxlo[2];
	double invzprd = 1.0/domain->zprd;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = (x[j][2] - boxzlo) * invzprd + (image[j] >> IMG2BITS) - IMGMAX;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_xsu_triclinic(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = h_inv[0](x[j][0]-boxlo[0]) + h_inv[5](x[j][1]-boxlo[1]) +
	h_inv[4]*(x[j][2]-boxlo[2]) + (image[j] & IMGMASK) - IMGMAX;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_ysu_triclinic(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = h_inv[1](x[j][1]-boxlo[1]) + h_inv[3](x[j][2]-boxlo[2]) +
	(image[j] >> IMGBITS & IMGMASK) - IMGMAX;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_zsu_triclinic(int n)
	{
	int j;
	double **x = atom->x;
	imageint *image = atom->image;

	double *boxlo = domain->boxlo;
	double *h_inv = domain->h_inv;

	for (int i = 0; i < nchoose; i++) {
	j = clist[i];
	buf[n] = h_inv[2]*(x[j][2]-boxlo[2]) + (image[j] >> IMG2BITS) - IMGMAX;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_ix(int n)
	{
	imageint *image = atom->image;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = (image[clist[i]] & IMGMASK) - IMGMAX;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_iy(int n)
	{
	imageint *image = atom->image;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = (image[clist[i]] >> IMGBITS & IMGMASK) - IMGMAX;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_iz(int n)
	{
	imageint *image = atom->image;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = (image[clist[i]] >> IMG2BITS) - IMGMAX;
	n += size_one;
	}
	}

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

	void DumpCustom::pack_vx(int n)
	{
	double **v = atom->v;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = v[clist[i]][0];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_vy(int n)
	{
	double **v = atom->v;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = v[clist[i]][1];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_vz(int n)
	{
	double **v = atom->v;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = v[clist[i]][2];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_fx(int n)
	{
	double **f = atom->f;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = f[clist[i]][0];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_fy(int n)
	{
	double **f = atom->f;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = f[clist[i]][1];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_fz(int n)
	{
	double **f = atom->f;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = f[clist[i]][2];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_q(int n)
	{
	double *q = atom->q;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = q[clist[i]];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_mux(int n)
	{
	double **mu = atom->mu;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = mu[clist[i]][0];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_muy(int n)
	{
	double **mu = atom->mu;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = mu[clist[i]][1];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_muz(int n)
	{
	double **mu = atom->mu;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = mu[clist[i]][2];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_mu(int n)
	{
	double **mu = atom->mu;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = mu[clist[i]][3];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_radius(int n)
	{
	double *radius = atom->radius;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = radius[clist[i]];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_diameter(int n)
	{
	double *radius = atom->radius;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = 2.0*radius[clist[i]];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_omegax(int n)
	{
	double **omega = atom->omega;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = omega[clist[i]][0];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_omegay(int n)
	{
	double **omega = atom->omega;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = omega[clist[i]][1];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_omegaz(int n)
	{
	double **omega = atom->omega;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = omega[clist[i]][2];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_angmomx(int n)
	{
	double **angmom = atom->angmom;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = angmom[clist[i]][0];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_angmomy(int n)
	{
	double **angmom = atom->angmom;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = angmom[clist[i]][1];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_angmomz(int n)
	{
	double **angmom = atom->angmom;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = angmom[clist[i]][2];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_tqx(int n)
	{
	double **torque = atom->torque;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = torque[clist[i]][0];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_tqy(int n)
	{
	double **torque = atom->torque;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = torque[clist[i]][1];
	n += size_one;
	}
	}

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

	void DumpCustom::pack_tqz(int n)
	{
	double **torque = atom->torque;

	for (int i = 0; i < nchoose; i++) {
	buf[n] = torque[clist[i]][2];
	n += size_one;
	}
	}

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