molecule.cpp
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Created: Sat, May 25, 00:59

molecule.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 "stdlib.h"
	#include "string.h"
	#include "molecule.h"
	#include "atom.h"
	#include "atom_vec.h"
	#include "force.h"
	#include "comm.h"
	#include "domain.h"
	#include "math_extra.h"
	#include "math_const.h"
	#include "memory.h"
	#include "error.h"

	using namespace LAMMPS_NS;
	using namespace MathConst;

	#define MAXLINE 256
	#define EPSILON 1.0e-7
	#define BIG 1.0e20

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

	Molecule::Molecule(LAMMPS lmp, char idarg, char *file) : Pointers(lmp)
	{
	me = comm->me;

	int n = strlen(idarg) + 1;
	id = new char[n];
	strcpy(id,idarg);

	for (int i = 0; i < n-1; i++)
	if (!isalnum(id[i]) && id[i] != '_')
	error->all(FLERR,"Molecule template ID must be "
	"alphanumeric or underscore characters");

	// initialize all fields to empty

	initialize();

	// scan file for sizes of all fields and allocate them

	if (me == 0) open(file);
	read(0);
	if (me == 0) fclose(fp);
	allocate();

	// read file again to populate all fields

	if (me == 0) open(file);
	read(1);
	if (me == 0) fclose(fp);
	}

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

	Molecule::~Molecule()
	{
	delete [] id;
	deallocate();
	}

	/* ----------------------------------------------------------------------
	compute center = geometric center of molecule
	also compute:
	dx = displacement of each atom from center
	molradius = radius of molecule from center including finite-size particles
	------------------------------------------------------------------------- */

	void Molecule::compute_center()
	{
	if (centerflag) return;
	centerflag = 1;

	center[0] = center[1] = center[2] = 0.0;
	for (int i = 0; i < natoms; i++) {
	center[0] += x[i][0];
	center[1] += x[i][1];
	center[2] += x[i][2];
	}
	center[0] /= natoms;
	center[1] /= natoms;
	center[2] /= natoms;

	memory->destroy(dx);
	memory->create(dx,natoms,3,"molecule:dx");

	for (int i = 0; i < natoms; i++) {
	dx[i][0] = x[i][0] - center[0];
	dx[i][1] = x[i][1] - center[1];
	dx[i][2] = x[i][2] - center[2];
	}

	molradius = 0.0;
	for (int i = 0; i < natoms; i++) {
	double rad = MathExtra::len3(dx[i]);
	if (radiusflag) rad += radius[i];
	molradius = MAX(molradius,rad);
	}
	}

	/* ----------------------------------------------------------------------
	compute masstotal = total mass of molecule
	could have been set by user, otherwise calculate it
	------------------------------------------------------------------------- */

	void Molecule::compute_mass()
	{
	if (massflag) return;
	massflag = 1;

	if (!rmassflag) atom->check_mass();

	masstotal = 0.0;
	for (int i = 0; i < natoms; i++) {
	if (rmassflag) masstotal += rmass[i];
	else masstotal += atom->mass[type[i]];
	}
	}

	/* ----------------------------------------------------------------------
	compute com = center of mass of molecule
	could have been set by user, otherwise calculate it
	NOTE: account for finite size particles?
	also compute:
	dxcom = displacement of each atom from COM
	comatom = which atom (1-Natom) is nearest the COM
	maxextent = furthest any atom in molecule is from comatom (not COM)
	------------------------------------------------------------------------- */

	void Molecule::compute_com()
	{
	if (!comflag) {
	comflag = 1;

	if (!rmassflag) atom->check_mass();

	double onemass;
	com[0] = com[1] = com[2] = 0.0;
	for (int i = 0; i < natoms; i++) {
	if (rmassflag) onemass = rmass[i];
	else onemass = atom->type[type[i]];
	com[0] += x[i][0]*onemass;
	com[1] += x[i][1]*onemass;
	com[2] += x[i][2]*onemass;
	}
	com[0] /= masstotal;
	com[1] /= masstotal;
	com[2] /= masstotal;
	}

	memory->destroy(dxcom);
	memory->create(dxcom,natoms,3,"molecule:dxcom");

	for (int i = 0; i < natoms; i++) {
	dxcom[i][0] = x[i][0] - com[0];
	dxcom[i][1] = x[i][1] - com[1];
	dxcom[i][2] = x[i][2] - com[2];
	}

	double rsqmin = BIG;
	for (int i = 0; i < natoms; i++) {
	double rsq = MathExtra::lensq3(dxcom[i]);
	if (rsq < rsqmin) {
	comatom = i;
	rsqmin = rsq;
	}
	}

	double rsqmax = 0.0;
	for (int i = 0; i < natoms; i++) {
	double dx = x[comatom][0] - x[i][0];
	double dy = x[comatom][1] - x[i][1];
	double dz = x[comatom][2] - x[i][2];
	double rsq = dxdx + dydy + dz*dz;
	rsqmax = MAX(rsqmax,rsq);
	}

	comatom++;
	maxextent = sqrt(rsqmax);
	}

	/* ----------------------------------------------------------------------
	compute itensor = 6 moments of inertia of molecule around xyz axes
	could have been set by user, otherwise calculate it
	NOTE: account for finite size particles?
	also compute:
	inertia = 3 principal components of inertia
	ex,ey,ez = principal axes in space coords
	quat = quaternion for orientation of molecule
	dxbody = displacement of each atom from COM in body frame
	------------------------------------------------------------------------- */

	void Molecule::compute_inertia()
	{
	if (!inertiaflag) {
	inertiaflag = 1;

	if (!rmassflag) atom->check_mass();

	double onemass,dx,dy,dz;
	for (int i = 0; i < 6; i++) itensor[i] = 0.0;
	for (int i = 0; i < natoms; i++) {
	if (rmassflag) onemass = rmass[i];
	else onemass = atom->type[type[i]];
	dx = dxcom[i][0];
	dy = dxcom[i][1];
	dz = dxcom[i][2];
	itensor[0] += onemass * (dydy + dzdz);
	itensor[1] += onemass * (dxdx + dzdz);
	itensor[2] += onemass * (dxdx + dydy);
	itensor[3] -= onemass * dy*dz;
	itensor[4] -= onemass * dx*dz;
	itensor[5] -= onemass * dx*dy;
	}
	}

	// diagonalize inertia tensor for each body via Jacobi rotations
	// inertia = 3 eigenvalues = principal moments of inertia
	// evectors and exzy = 3 evectors = principal axes of rigid body

	int ierror;
	double cross[3];
	double tensor[3][3],evectors[3][3];

	tensor[0][0] = itensor[0];
	tensor[1][1] = itensor[1];
	tensor[2][2] = itensor[2];
	tensor[1][2] = tensor[2][1] = itensor[3];
	tensor[0][2] = tensor[2][0] = itensor[4];
	tensor[0][1] = tensor[1][0] = itensor[5];

	if (MathExtra::jacobi(tensor,inertia,evectors))
	error->all(FLERR,"Insufficient Jacobi rotations for rigid molecule");

	ex[0] = evectors[0][0];
	ex[1] = evectors[1][0];
	ex[2] = evectors[2][0];
	ey[0] = evectors[0][1];
	ey[1] = evectors[1][1];
	ey[2] = evectors[2][1];
	ez[0] = evectors[0][2];
	ez[1] = evectors[1][2];
	ez[2] = evectors[2][2];

	// if any principal moment < scaled EPSILON, set to 0.0

	double max;
	max = MAX(inertia[0],inertia[1]);
	max = MAX(max,inertia[2]);

	if (inertia[0] < EPSILON*max) inertia[0] = 0.0;
	if (inertia[1] < EPSILON*max) inertia[1] = 0.0;
	if (inertia[2] < EPSILON*max) inertia[2] = 0.0;

	// enforce 3 evectors as a right-handed coordinate system
	// flip 3rd vector if needed

	MathExtra::cross3(ex,ey,cross);
	if (MathExtra::dot3(cross,ez) < 0.0) MathExtra::negate3(ez);

	// create quaternion

	MathExtra::exyz_to_q(ex,ey,ez,quat);

	// compute displacements in body frame defined by quat

	memory->destroy(dxbody);
	memory->create(dxbody,natoms,3,"molecule:dxbody");

	for (int i = 0; i < natoms; i++)
	MathExtra::transpose_matvec(ex,ey,ez,dxcom[i],dxbody[i]);
	}

	/* ----------------------------------------------------------------------
	read molecule info from file
	flag = 0, just scan for sizes of fields
	flag = 1, read and store fields
	------------------------------------------------------------------------- */

	void Molecule::read(int flag)
	{
	char line[MAXLINE],keyword[MAXLINE];
	char eof,ptr;

	// skip 1st line of file

	if (me == 0) {
	eof = fgets(line,MAXLINE,fp);
	if (eof == NULL) error->one(FLERR,"Unexpected end of molecule file");
	}

	// read header lines
	// skip blank lines or lines that start with "#"
	// stop when read an unrecognized line

	while (1) {

	readline(line);

	// trim anything from '#' onward
	// if line is blank, continue

	if ((ptr = strchr(line,'#'))) *ptr = '\0';
	if (strspn(line," \t\n\r") == strlen(line)) continue;

	// search line for header keywords and set corresponding variable

	if (strstr(line,"atoms")) sscanf(line,"%d",&natoms);
	else if (strstr(line,"bonds")) sscanf(line,"%d",&nbonds);
	else if (strstr(line,"angles")) sscanf(line,"%d",&nangles);
	else if (strstr(line,"dihedrals")) sscanf(line,"%d",&ndihedrals);
	else if (strstr(line,"impropers")) sscanf(line,"%d",&nimpropers);

	else if (strstr(line,"mass")) {
	massflag = 1;
	sscanf(line,"%lg",&masstotal);
	}
	else if (strstr(line,"com")) {
	comflag = 1;
	sscanf(line,"%lg %lg %lg",&com[0],&com[1],&com[2]);
	if (domain->dimension == 2 && com[2] != 0.0)
	error->all(FLERR,"Molecule file z center-of-mass must be 0.0 for 2d");
	}
	else if (strstr(line,"inertia")) {
	inertiaflag = 1;
	sscanf(line,"%lg %lg %lg %lg %lg %lg",
	&itensor[0],&itensor[1],&itensor[2],
	&itensor[3],&itensor[4],&itensor[5]);
	}

	else break;
	}

	// error check

	if (flag == 0) {
	if (natoms == 0) error->all(FLERR,"No atom count in molecule file");
	}

	// count = vector for tallying bonds,angles,etc per atom

	if (flag == 0) memory->create(count,natoms,"molecule:count");
	else count = NULL;

	// grab keyword and skip next line

	parse_keyword(0,line,keyword);
	readline(line);

	// loop over sections of molecule file

	while (strlen(keyword)) {
	if (strcmp(keyword,"Coords") == 0) {
	xflag = 1;
	if (flag) coords(line);
	else skip_lines(natoms,line);
	} else if (strcmp(keyword,"Types") == 0) {
	typeflag = 1;
	if (flag) types(line);
	else skip_lines(natoms,line);
	} else if (strcmp(keyword,"Charges") == 0) {
	qflag = 1;
	if (flag) charges(line);
	else skip_lines(natoms,line);
	} else if (strcmp(keyword,"Diameters") == 0) {
	radiusflag = 1;
	if (flag) diameters(line);
	else skip_lines(natoms,line);
	} else if (strcmp(keyword,"Masses") == 0) {
	rmassflag = 1;
	if (flag) masses(line);
	else skip_lines(natoms,line);

	} else if (strcmp(keyword,"Bonds") == 0) {
	if (nbonds == 0)
	error->all(FLERR,"Molecule file has bonds but no nbonds setting");
	bondflag = tag_require = 1;
	bonds(flag,line);
	} else if (strcmp(keyword,"Angles") == 0) {
	if (nangles == 0)
	error->all(FLERR,"Molecule file has angles but no nangles setting");
	angleflag = tag_require = 1;
	angles(flag,line);
	} else if (strcmp(keyword,"Dihedrals") == 0) {
	if (ndihedrals == 0) error->all(FLERR,"Molecule file has dihedrals "
	"but no ndihedrals setting");
	dihedralflag = tag_require = 1;
	dihedrals(flag,line);
	} else if (strcmp(keyword,"Impropers") == 0) {
	if (nimpropers == 0) error->all(FLERR,"Molecule file has impropers "
	"but no nimpropers setting");
	improperflag = tag_require = 1;
	impropers(flag,line);

	} else if (strcmp(keyword,"Special Bond Counts") == 0) {
	nspecialflag = 1;
	nspecial_read(flag,line);
	} else if (strcmp(keyword,"Special Bonds") == 0) {
	specialflag = tag_require = 1;
	if (flag) special_read(line);
	else skip_lines(natoms,line);

	} else if (strcmp(keyword,"Shake Flags") == 0) {
	shakeflagflag = 1;
	if (flag) shakeflag_read(line);
	else skip_lines(natoms,line);
	} else if (strcmp(keyword,"Shake Atoms") == 0) {
	shakeatomflag = tag_require = 1;
	if (shaketypeflag) shakeflag = 1;
	if (!shakeflagflag)
	error->all(FLERR,"Molecule file shake flags not before shake atoms");
	if (flag) shakeatom_read(line);
	else skip_lines(natoms,line);
	} else if (strcmp(keyword,"Shake Bond Types") == 0) {
	shaketypeflag = 1;
	if (shakeatomflag) shakeflag = 1;
	if (!shakeflagflag)
	error->all(FLERR,"Molecule file shake flags not before shake bonds");
	if (flag) shaketype_read(line);
	else skip_lines(natoms,line);

	} else error->one(FLERR,"Unknown section in molecule file");

	parse_keyword(1,line,keyword);
	}

	// clean up

	memory->destroy(count);

	// error check

	if (flag == 0) {
	if ((nspecialflag && !specialflag) \|\| (!nspecialflag && specialflag))
	error->all(FLERR,"Molecule file needs both Special Bond sections");
	if (specialflag && !bondflag)
	error->all(FLERR,"Molecule file has special flags but no bonds");

	if ((shakeflagflag \|\| shakeatomflag \|\| shaketypeflag) && !shakeflag)
	error->all(FLERR,"Molecule file shake info is incomplete");
	}
	}

	/* ----------------------------------------------------------------------
	read coords from file
	------------------------------------------------------------------------- */

	void Molecule::coords(char *line)
	{
	int tmp;
	for (int i = 0; i < natoms; i++) {
	readline(line);
	sscanf(line,"%d %lg %lg %lg",&tmp,&x[i][0],&x[i][1],&x[i][2]);
	}

	if (domain->dimension == 2) {
	for (int i = 0; i < natoms; i++)
	if (x[i][2] != 0.0)
	error->all(FLERR,"Molecule file z coord must be 0.0 for 2d");
	}
	}

	/* ----------------------------------------------------------------------
	read types from file
	set ntypes = max of any atom type
	------------------------------------------------------------------------- */

	void Molecule::types(char *line)
	{
	int tmp;
	for (int i = 0; i < natoms; i++) {
	readline(line);
	sscanf(line,"%d %d",&tmp,&type[i]);
	}

	for (int i = 0; i < natoms; i++)
	if (type[i] <= 0)
	error->all(FLERR,"Invalid atom type in molecule file");

	for (int i = 0; i < natoms; i++)
	ntypes = MAX(ntypes,type[i]);
	}

	/* ----------------------------------------------------------------------
	read charges from file
	------------------------------------------------------------------------- */

	void Molecule::charges(char *line)
	{
	int tmp;
	for (int i = 0; i < natoms; i++) {
	readline(line);
	sscanf(line,"%d %lg",&tmp,&q[i]);
	}
	}

	/* ----------------------------------------------------------------------
	read diameters from file and set radii
	------------------------------------------------------------------------- */

	void Molecule::diameters(char *line)
	{
	int tmp;
	for (int i = 0; i < natoms; i++) {
	readline(line);
	sscanf(line,"%d %lg",&tmp,&radius[i]);
	radius[i] *= 0.5;
	}

	for (int i = 0; i < natoms; i++)
	if (radius[i] < 0.0)
	error->all(FLERR,"Invalid atom diameter in molecule file");
	}

	/* ----------------------------------------------------------------------
	read masses from file
	------------------------------------------------------------------------- */

	void Molecule::masses(char *line)
	{
	int tmp;
	for (int i = 0; i < natoms; i++) {
	readline(line);
	sscanf(line,"%d %lg",&tmp,&rmass[i]);
	}

	for (int i = 0; i < natoms; i++)
	if (rmass[i] <= 0.0) error->all(FLERR,"Invalid atom mass in molecule file");
	}

	/* ----------------------------------------------------------------------
	read bonds from file
	set nbondtypes = max type of any bond
	store each with both atoms if newton_bond = 0
	if flag = 0, just count bonds/atom
	if flag = 1, store them with atoms
	------------------------------------------------------------------------- */

	void Molecule::bonds(int flag, char *line)
	{
	int tmp,itype;
	tagint m,atom1,atom2;
	int newton_bond = force->newton_bond;

	if (flag == 0)
	for (int i = 0; i < natoms; i++) count[i] = 0;
	else
	for (int i = 0; i < natoms; i++) num_bond[i] = 0;

	for (int i = 0; i < nbonds; i++) {
	readline(line);
	sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT,
	&tmp,&itype,&atom1,&atom2);

	if (atom1 <= 0 \|\| atom1 > natoms \|\|
	atom2 <= 0 \|\| atom2 > natoms)
	error->one(FLERR,"Invalid atom ID in Bonds section of molecule file");
	if (itype <= 0)
	error->one(FLERR,"Invalid bond type in Bonds section of molecule file");

	if (flag) {
	m = atom1-1;
	nbondtypes = MAX(nbondtypes,itype);
	bond_type[m][num_bond[m]] = itype;
	bond_atom[m][num_bond[m]] = atom2;
	num_bond[m]++;
	if (newton_bond == 0) {
	m = atom2-1;
	bond_type[m][num_bond[m]] = itype;
	bond_atom[m][num_bond[m]] = atom1;
	num_bond[m]++;
	}
	} else {
	count[atom1-1]++;
	if (newton_bond == 0) count[atom2-1]++;
	}
	}

	// bond_per_atom = max of count vector

	if (flag == 0) {
	bond_per_atom = 0;
	for (int i = 0; i < natoms; i++)
	bond_per_atom = MAX(bond_per_atom,count[i]);
	}
	}

	/* ----------------------------------------------------------------------
	read angles from file
	store each with all 3 atoms if newton_bond = 0
	if flag = 0, just count angles/atom
	if flag = 1, store them with atoms
	------------------------------------------------------------------------- */

	void Molecule::angles(int flag, char *line)
	{
	int tmp,itype;
	tagint m,atom1,atom2,atom3;
	int newton_bond = force->newton_bond;

	if (flag == 0)
	for (int i = 0; i < natoms; i++) count[i] = 0;
	else
	for (int i = 0; i < natoms; i++) num_angle[i] = 0;

	for (int i = 0; i < nangles; i++) {
	readline(line);
	sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
	&tmp,&itype,&atom1,&atom2,&atom3);

	if (atom1 <= 0 \|\| atom1 > natoms \|\|
	atom2 <= 0 \|\| atom2 > natoms \|\|
	atom3 <= 0 \|\| atom3 > natoms)
	error->one(FLERR,"Invalid atom ID in Angles section of molecule file");
	if (itype <= 0)
	error->one(FLERR,"Invalid angle type in Angles section of molecule file");

	if (flag) {
	m = atom2-1;
	nangletypes = MAX(nangletypes,itype);
	angle_type[m][num_angle[m]] = itype;
	angle_atom1[m][num_angle[m]] = atom1;
	angle_atom2[m][num_angle[m]] = atom2;
	angle_atom3[m][num_angle[m]] = atom3;
	num_angle[m]++;
	if (newton_bond == 0) {
	m = atom1-1;
	angle_type[m][num_angle[m]] = itype;
	angle_atom1[m][num_angle[m]] = atom1;
	angle_atom2[m][num_angle[m]] = atom2;
	angle_atom3[m][num_angle[m]] = atom3;
	num_angle[m]++;
	m = atom3-1;
	angle_type[m][num_angle[m]] = itype;
	angle_atom1[m][num_angle[m]] = atom1;
	angle_atom2[m][num_angle[m]] = atom2;
	angle_atom3[m][num_angle[m]] = atom3;
	num_angle[m]++;
	}
	} else {
	count[atom2-1]++;
	if (newton_bond == 0) {
	count[atom1-1]++;
	count[atom3-1]++;
	}
	}
	}

	// angle_per_atom = max of count vector

	if (flag == 0) {
	angle_per_atom = 0;
	for (int i = 0; i < natoms; i++)
	angle_per_atom = MAX(angle_per_atom,count[i]);
	}
	}

	/* ----------------------------------------------------------------------
	read dihedrals from file
	store each with all 4 atoms if newton_bond = 0
	if flag = 0, just count dihedrals/atom
	if flag = 1, store them with atoms
	------------------------------------------------------------------------- */

	void Molecule::dihedrals(int flag, char *line)
	{
	int tmp,itype;
	tagint m,atom1,atom2,atom3,atom4;
	int newton_bond = force->newton_bond;

	if (flag == 0)
	for (int i = 0; i < natoms; i++) count[i] = 0;
	else
	for (int i = 0; i < natoms; i++) num_dihedral[i] = 0;

	for (int i = 0; i < ndihedrals; i++) {
	readline(line);
	sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
	TAGINT_FORMAT " " TAGINT_FORMAT " ",
	&tmp,&itype,&atom1,&atom2,&atom3,&atom4);

	if (atom1 <= 0 \|\| atom1 > natoms \|\|
	atom2 <= 0 \|\| atom2 > natoms \|\|
	atom3 <= 0 \|\| atom3 > natoms \|\|
	atom4 <= 0 \|\| atom4 > natoms)
	error->one(FLERR,
	"Invalid atom ID in dihedrals section of molecule file");
	if (itype <= 0)
	error->one(FLERR,
	"Invalid dihedral type in dihedrals section of molecule file");

	if (flag) {
	m = atom2-1;
	ndihedraltypes = MAX(ndihedraltypes,itype);
	dihedral_type[m][num_dihedral[m]] = itype;
	dihedral_atom1[m][num_dihedral[m]] = atom1;
	dihedral_atom2[m][num_dihedral[m]] = atom2;
	dihedral_atom3[m][num_dihedral[m]] = atom3;
	dihedral_atom4[m][num_dihedral[m]] = atom4;
	num_dihedral[m]++;
	if (newton_bond == 0) {
	m = atom1-1;
	dihedral_type[m][num_dihedral[m]] = itype;
	dihedral_atom1[m][num_dihedral[m]] = atom1;
	dihedral_atom2[m][num_dihedral[m]] = atom2;
	dihedral_atom3[m][num_dihedral[m]] = atom3;
	dihedral_atom4[m][num_dihedral[m]] = atom4;
	num_dihedral[m]++;
	m = atom3-1;
	dihedral_type[m][num_dihedral[m]] = itype;
	dihedral_atom1[m][num_dihedral[m]] = atom1;
	dihedral_atom2[m][num_dihedral[m]] = atom2;
	dihedral_atom3[m][num_dihedral[m]] = atom3;
	dihedral_atom4[m][num_dihedral[m]] = atom4;
	num_dihedral[m]++;
	m = atom4-1;
	dihedral_type[m][num_dihedral[m]] = itype;
	dihedral_atom1[m][num_dihedral[m]] = atom1;
	dihedral_atom2[m][num_dihedral[m]] = atom2;
	dihedral_atom3[m][num_dihedral[m]] = atom3;
	dihedral_atom4[m][num_dihedral[m]] = atom4;
	num_dihedral[m]++;
	}
	} else {
	count[atom2-1]++;
	if (newton_bond == 0) {
	count[atom1-1]++;
	count[atom3-1]++;
	count[atom4-1]++;
	}
	}
	}

	// dihedral_per_atom = max of count vector

	if (flag == 0) {
	dihedral_per_atom = 0;
	for (int i = 0; i < natoms; i++)
	dihedral_per_atom = MAX(dihedral_per_atom,count[i]);
	}
	}

	/* ----------------------------------------------------------------------
	read impropers from file
	store each with all 4 atoms if newton_bond = 0
	if flag = 0, just count impropers/atom
	if flag = 1, store them with atoms
	------------------------------------------------------------------------- */

	void Molecule::impropers(int flag, char *line)
	{
	int tmp,itype;
	tagint m,atom1,atom2,atom3,atom4;
	int newton_bond = force->newton_bond;

	if (flag == 0)
	for (int i = 0; i < natoms; i++) count[i] = 0;
	else
	for (int i = 0; i < natoms; i++) num_improper[i] = 0;

	for (int i = 0; i < nimpropers; i++) {
	readline(line);
	sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
	TAGINT_FORMAT " " TAGINT_FORMAT " ",
	&tmp,&itype,&atom1,&atom2,&atom3,&atom4);

	if (atom1 <= 0 \|\| atom1 > natoms \|\|
	atom2 <= 0 \|\| atom2 > natoms \|\|
	atom3 <= 0 \|\| atom3 > natoms \|\|
	atom4 <= 0 \|\| atom4 > natoms)
	error->one(FLERR,
	"Invalid atom ID in impropers section of molecule file");
	if (itype <= 0)
	error->one(FLERR,
	"Invalid improper type in impropers section of molecule file");

	if (flag) {
	m = atom2-1;
	nimpropertypes = MAX(nimpropertypes,itype);
	improper_type[m][num_improper[m]] = itype;
	improper_atom1[m][num_improper[m]] = atom1;
	improper_atom2[m][num_improper[m]] = atom2;
	improper_atom3[m][num_improper[m]] = atom3;
	improper_atom4[m][num_improper[m]] = atom4;
	num_improper[m]++;
	if (newton_bond == 0) {
	m = atom1-1;
	improper_type[m][num_improper[m]] = itype;
	improper_atom1[m][num_improper[m]] = atom1;
	improper_atom2[m][num_improper[m]] = atom2;
	improper_atom3[m][num_improper[m]] = atom3;
	improper_atom4[m][num_improper[m]] = atom4;
	num_improper[m]++;
	m = atom3-1;
	improper_type[m][num_improper[m]] = itype;
	improper_atom1[m][num_improper[m]] = atom1;
	improper_atom2[m][num_improper[m]] = atom2;
	improper_atom3[m][num_improper[m]] = atom3;
	improper_atom4[m][num_improper[m]] = atom4;
	num_improper[m]++;
	m = atom4-1;
	improper_type[m][num_improper[m]] = itype;
	improper_atom1[m][num_improper[m]] = atom1;
	improper_atom2[m][num_improper[m]] = atom2;
	improper_atom3[m][num_improper[m]] = atom3;
	improper_atom4[m][num_improper[m]] = atom4;
	num_improper[m]++;
	}
	} else {
	count[atom2-1]++;
	if (newton_bond == 0) {
	count[atom1-1]++;
	count[atom3-1]++;
	count[atom4-1]++;
	}
	}
	}

	// improper_per_atom = max of count vector

	if (flag == 0) {
	improper_per_atom = 0;
	for (int i = 0; i < natoms; i++)
	improper_per_atom = MAX(improper_per_atom,count[i]);
	}
	}

	/* ----------------------------------------------------------------------
	read 3 special bonds counts from file
	if flag = 0, just tally maxspecial
	if flag = 1, store them with atoms
	------------------------------------------------------------------------- */

	void Molecule::nspecial_read(int flag, char *line)
	{
	int tmp,c1,c2,c3;

	if (flag == 0) maxspecial = 0;

	for (int i = 0; i < natoms; i++) {
	readline(line);
	sscanf(line,"%d %d %d %d",&tmp,&c1,&c2,&c3);

	if (flag) {
	nspecial[i][0] = c1;
	nspecial[i][1] = c1+c2;
	nspecial[i][2] = c1+c2+c3;
	} else maxspecial = MAX(maxspecial,c1+c2+c3);
	}
	}

	/* ----------------------------------------------------------------------
	read special bond indices from file
	------------------------------------------------------------------------- */

	void Molecule::special_read(char *line)
	{
	int m,nwords;
	char *words = new char[maxspecial+1];

	for (int i = 0; i < natoms; i++) {
	readline(line);
	nwords = parse(line,words,maxspecial+1);
	if (nwords != nspecial[i][2]+1)
	error->all(FLERR,"Molecule file special list "
	"does not match special count");

	for (m = 1; m < nwords; m++) {
	special[i][m-1] = ATOTAGINT(words[m]);
	if (special[i][m-1] <= 0 \|\| special[i][m-1] > natoms \|\|
	special[i][m-1] == i+1)
	error->all(FLERR,"Invalid special atom index in molecule file");
	}
	}

	delete [] words;
	}

	/* ----------------------------------------------------------------------
	read SHAKE flags from file
	------------------------------------------------------------------------- */

	void Molecule::shakeflag_read(char *line)
	{
	int tmp;
	for (int i = 0; i < natoms; i++) {
	readline(line);
	sscanf(line,"%d %d",&tmp,&shake_flag[i]);
	}

	for (int i = 0; i < natoms; i++)
	if (shake_flag[i] < 0 \|\| shake_flag[i] > 4)
	error->all(FLERR,"Invalid shake flag in molecule file");
	}

	/* ----------------------------------------------------------------------
	read SHAKE atom info from file
	------------------------------------------------------------------------- */

	void Molecule::shakeatom_read(char *line)
	{
	int tmp;
	for (int i = 0; i < natoms; i++) {
	readline(line);
	if (shake_flag[i] == 1)
	sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
	&tmp,&shake_atom[i][0],&shake_atom[i][1],&shake_atom[i][2]);
	else if (shake_flag[i] == 2)
	sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT,
	&tmp,&shake_atom[i][0],&shake_atom[i][1]);
	else if (shake_flag[i] == 3)
	sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
	&tmp,&shake_atom[i][0],&shake_atom[i][1],&shake_atom[i][2]);
	else if (shake_flag[i] == 4)
	sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " "
	TAGINT_FORMAT " " TAGINT_FORMAT,
	&tmp,&shake_atom[i][0],&shake_atom[i][1],
	&shake_atom[i][2],&shake_atom[i][3]);
	}

	for (int i = 0; i < natoms; i++) {
	int m = shake_flag[i];
	if (m == 1) m = 3;
	for (int j = 0; j < m; j++)
	if (shake_atom[i][j] <= 0 \|\| shake_atom[i][j] > natoms)
	error->all(FLERR,"Invalid shake atom in molecule file");
	}
	}

	/* ----------------------------------------------------------------------
	read SHAKE bond type info from file
	------------------------------------------------------------------------- */

	void Molecule::shaketype_read(char *line)
	{
	int tmp;
	for (int i = 0; i < natoms; i++) {
	readline(line);
	if (shake_flag[i] == 1)
	sscanf(line,"%d %d %d %d",&tmp,
	&shake_type[i][0],&shake_type[i][1],&shake_type[i][2]);
	else if (shake_flag[i] == 2)
	sscanf(line,"%d %d",&tmp,&shake_type[i][0]);
	else if (shake_flag[i] == 3)
	sscanf(line,"%d %d %d",&tmp,&shake_type[i][0],&shake_type[i][1]);
	else if (shake_flag[i] == 4)
	sscanf(line,"%d %d %d %d",&tmp,
	&shake_type[i][0],&shake_type[i][1],&shake_type[i][2]);
	}

	for (int i = 0; i < natoms; i++) {
	int m = shake_flag[i];
	if (m == 1) m = 3;
	for (int j = 0; j < m-1; j++)
	if (shake_type[i][j] <= 0)
	error->all(FLERR,"Invalid shake bond type in molecule file");
	if (shake_flag[i] == 1)
	if (shake_type[i][2] <= 0)
	error->all(FLERR,"Invalid shake angle type in molecule file");
	}
	}

	/* ----------------------------------------------------------------------
	error check molecule attributes and topology against system settings
	flag = 0, just check this molecule
	flag = 1, check all molecules in set, this is 1st molecule in set
	------------------------------------------------------------------------- */

	void Molecule::check_attributes(int flag)
	{
	int n = 1;
	if (flag) n = nset;
	int imol = atom->find_molecule(id);

	for (int i = imol; i < imol+n; i++) {
	Molecule *onemol = atom->molecules[imol];

	// check per-atom attributes of molecule
	// warn if not a match

	int mismatch = 0;
	if (onemol->qflag && !atom->q_flag) mismatch = 1;
	if (onemol->radiusflag && !atom->radius_flag) mismatch = 1;
	if (onemol->rmassflag && !atom->rmass_flag) mismatch = 1;

	if (mismatch && me == 0)
	error->warning(FLERR,
	"Molecule attributes do not match system attributes");

	// for all atom styles, check nbondtype,etc

	mismatch = 0;
	if (atom->nbondtypes < onemol->nbondtypes) mismatch = 1;
	if (atom->nangletypes < onemol->nangletypes) mismatch = 1;
	if (atom->ndihedraltypes < onemol->ndihedraltypes) mismatch = 1;
	if (atom->nimpropertypes < onemol->nimpropertypes) mismatch = 1;

	if (mismatch)
	error->all(FLERR,"Molecule topology type exceeds system topology type");

	// for molecular atom styles, check bond_per_atom,etc + maxspecial
	// do not check for atom style template, since nothing stored per atom

	if (atom->molecular == 1) {
	if (atom->avec->bonds_allow &&
	atom->bond_per_atom < onemol->bond_per_atom) mismatch = 1;
	if (atom->avec->angles_allow &&
	atom->angle_per_atom < onemol->angle_per_atom) mismatch = 1;
	if (atom->avec->dihedrals_allow &&
	atom->dihedral_per_atom < onemol->dihedral_per_atom) mismatch = 1;
	if (atom->avec->impropers_allow &&
	atom->improper_per_atom < onemol->improper_per_atom) mismatch = 1;
	if (atom->maxspecial < onemol->maxspecial) mismatch = 1;

	if (mismatch)
	error->all(FLERR,"Molecule toplogy/atom exceeds system topology/atom");

	}

	// warn if molecule topology defined but no special settings

	if (onemol->bondflag && !onemol->specialflag)
	if (me == 0) error->warning(FLERR,"Molecule has bond topology "
	"but no special bond settings");
	}
	}

	/* ----------------------------------------------------------------------
	init all data structures to empty
	------------------------------------------------------------------------- */

	void Molecule::initialize()
	{
	natoms = 0;
	nbonds = nangles = ndihedrals = nimpropers = 0;
	ntypes = 0;
	nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;

	bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0;
	maxspecial = 0;

	xflag = typeflag = qflag = radiusflag = rmassflag = 0;
	bondflag = angleflag = dihedralflag = improperflag = 0;
	nspecialflag = specialflag = 0;
	shakeflag = shakeflagflag = shakeatomflag = shaketypeflag = 0;

	centerflag = massflag = comflag = inertiaflag = 0;
	tag_require = 0;

	x = NULL;
	type = NULL;
	q = NULL;
	radius = NULL;
	rmass = NULL;

	num_bond = NULL;
	bond_type = NULL;
	bond_atom = NULL;

	num_angle = NULL;
	angle_type = NULL;
	angle_atom1 = angle_atom2 = angle_atom3 = NULL;

	num_dihedral = NULL;
	dihedral_type = NULL;
	dihedral_atom1 = dihedral_atom2 = dihedral_atom3 = dihedral_atom4 = NULL;

	num_improper = NULL;
	improper_type = NULL;
	improper_atom1 = improper_atom2 = improper_atom3 = improper_atom4 = NULL;

	nspecial = NULL;
	special = NULL;

	shake_flag = NULL;
	shake_atom = NULL;
	shake_type = NULL;

	dx = NULL;
	dxcom = NULL;
	dxbody = NULL;
	}

	/* ----------------------------------------------------------------------
	allocate all data structures
	also initialize values for data structures that are always allocated
	------------------------------------------------------------------------- */

	void Molecule::allocate()
	{
	if (xflag) memory->create(x,natoms,3,"molecule:x");
	if (typeflag) memory->create(type,natoms,"molecule:type");
	if (qflag) memory->create(q,natoms,"molecule:q");
	if (radiusflag) memory->create(radius,natoms,"molecule:radius");
	if (rmassflag) memory->create(rmass,natoms,"molecule:rmass");

	// always allocate num_bond,num_angle,etc and nspecial even if not in file
	// initialize to 0 even if not in molecule file
	// this is so methods that use these arrays don't have to check they exist

	memory->create(num_bond,natoms,"molecule:num_bond");
	for (int i = 0; i < natoms; i++) num_bond[i] = 0;
	memory->create(num_angle,natoms,"molecule:num_angle");
	for (int i = 0; i < natoms; i++) num_angle[i] = 0;
	memory->create(num_dihedral,natoms,"molecule:num_dihedral");
	for (int i = 0; i < natoms; i++) num_dihedral[i] = 0;
	memory->create(num_improper,natoms,"molecule:num_improper");
	for (int i = 0; i < natoms; i++) num_improper[i] = 0;
	memory->create(nspecial,natoms,3,"molecule:nspecial");
	for (int i = 0; i < natoms; i++)
	nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;

	if (bondflag) {
	memory->create(bond_type,natoms,bond_per_atom,
	"molecule:bond_type");
	memory->create(bond_atom,natoms,bond_per_atom,
	"molecule:bond_atom");
	}

	if (angleflag) {
	memory->create(angle_type,natoms,angle_per_atom,
	"molecule:angle_type");
	memory->create(angle_atom1,natoms,angle_per_atom,
	"molecule:angle_atom1");
	memory->create(angle_atom2,natoms,angle_per_atom,
	"molecule:angle_atom2");
	memory->create(angle_atom3,natoms,angle_per_atom,
	"molecule:angle_atom3");
	}

	if (dihedralflag) {
	memory->create(dihedral_type,natoms,dihedral_per_atom,
	"molecule:dihedral_type");
	memory->create(dihedral_atom1,natoms,dihedral_per_atom,
	"molecule:dihedral_atom1");
	memory->create(dihedral_atom2,natoms,dihedral_per_atom,
	"molecule:dihedral_atom2");
	memory->create(dihedral_atom3,natoms,dihedral_per_atom,
	"molecule:dihedral_atom3");
	memory->create(dihedral_atom4,natoms,dihedral_per_atom,
	"molecule:dihedral_atom4");
	}

	if (improperflag) {
	memory->create(improper_type,natoms,improper_per_atom,
	"molecule:improper_type");
	memory->create(improper_atom1,natoms,improper_per_atom,
	"molecule:improper_atom1");
	memory->create(improper_atom2,natoms,improper_per_atom,
	"molecule:improper_atom2");
	memory->create(improper_atom3,natoms,improper_per_atom,
	"molecule:improper_atom3");
	memory->create(improper_atom4,natoms,improper_per_atom,
	"molecule:improper_atom4");
	}

	if (specialflag)
	memory->create(special,natoms,maxspecial,"molecule:special");

	if (shakeflag) {
	memory->create(shake_flag,natoms,"molecule:shake_flag");
	memory->create(shake_atom,natoms,4,"molecule:shake_flag");
	memory->create(shake_type,natoms,3,"molecule:shake_flag");
	}
	}

	/* ----------------------------------------------------------------------
	deallocate all data structures
	------------------------------------------------------------------------- */

	void Molecule::deallocate()
	{
	memory->destroy(x);
	memory->destroy(type);
	memory->destroy(q);
	memory->destroy(radius);
	memory->destroy(rmass);

	memory->destroy(num_bond);
	memory->destroy(bond_type);
	memory->destroy(bond_atom);

	memory->destroy(num_angle);
	memory->destroy(angle_type);
	memory->destroy(angle_atom1);
	memory->destroy(angle_atom2);
	memory->destroy(angle_atom3);

	memory->destroy(num_dihedral);
	memory->destroy(dihedral_type);
	memory->destroy(dihedral_atom1);
	memory->destroy(dihedral_atom2);
	memory->destroy(dihedral_atom3);
	memory->destroy(dihedral_atom4);

	memory->destroy(num_improper);
	memory->destroy(improper_type);
	memory->destroy(improper_atom1);
	memory->destroy(improper_atom2);
	memory->destroy(improper_atom3);
	memory->destroy(improper_atom4);

	memory->destroy(nspecial);
	memory->destroy(special);

	memory->destroy(shake_flag);
	memory->destroy(shake_atom);
	memory->destroy(shake_type);

	memory->destroy(dx);
	memory->destroy(dxcom);
	memory->destroy(dxbody);
	}

	/* ----------------------------------------------------------------------
	open molecule file
	------------------------------------------------------------------------- */

	void Molecule::open(char *file)
	{
	fp = fopen(file,"r");
	if (fp == NULL) {
	char str[128];
	sprintf(str,"Cannot open molecule file %s",file);
	error->one(FLERR,str);
	}
	}

	/* ----------------------------------------------------------------------
	read and bcast a line
	------------------------------------------------------------------------- */

	void Molecule::readline(char *line)
	{
	int n;
	if (me == 0) {
	if (fgets(line,MAXLINE,fp) == NULL) n = 0;
	else n = strlen(line) + 1;
	}
	MPI_Bcast(&n,1,MPI_INT,0,world);
	if (n == 0) error->all(FLERR,"Unexpected end of molecule file");
	MPI_Bcast(line,n,MPI_CHAR,0,world);
	}

	/* ----------------------------------------------------------------------
	extract keyword from line
	flag = 0, read and bcast line
	flag = 1, line has already been read
	------------------------------------------------------------------------- */

	void Molecule::parse_keyword(int flag, char line, char keyword)
	{
	if (flag) {

	// read upto non-blank line plus 1 following line
	// eof is set to 1 if any read hits end-of-file

	int eof = 0;
	if (me == 0) {
	if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
	while (eof == 0 && strspn(line," \t\n\r") == strlen(line)) {
	if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
	}
	if (fgets(keyword,MAXLINE,fp) == NULL) eof = 1;
	}

	// if eof, set keyword empty and return

	MPI_Bcast(&eof,1,MPI_INT,0,world);
	if (eof) {
	keyword[0] = '\0';
	return;
	}

	// bcast keyword line to all procs

	int n;
	if (me == 0) n = strlen(line) + 1;
	MPI_Bcast(&n,1,MPI_INT,0,world);
	MPI_Bcast(line,n,MPI_CHAR,0,world);
	}

	// copy non-whitespace portion of line into keyword

	int start = strspn(line," \t\n\r");
	int stop = strlen(line) - 1;
	while (line[stop] == ' ' \|\| line[stop] == '\t'
	\|\| line[stop] == '\n' \|\| line[stop] == '\r') stop--;
	line[stop+1] = '\0';
	strcpy(keyword,&line[start]);
	}

	/* ----------------------------------------------------------------------
	skip N lines of file
	------------------------------------------------------------------------- */

	void Molecule::skip_lines(int n, char *line)
	{
	for (int i = 0; i < n; i++) readline(line);
	}

	/* ----------------------------------------------------------------------
	parse line into words separated by whitespace
	return # of words
	max = max pointers storable in words
	------------------------------------------------------------------------- */

	int Molecule::parse(char line, char *words, int max)
	{
	char *ptr;

	int nwords = 0;
	words[nwords++] = strtok(line," \t\n\r\f");

	while ((ptr = strtok(NULL," \t\n\r\f"))) {
	if (nwords < max) words[nwords] = ptr;
	nwords++;
	}

	return nwords;
	}

	/* ----------------------------------------------------------------------
	proc 0 prints molecule params
	------------------------------------------------------------------------- */

	/*

	void Molecule::print()
	{
	printf("MOLECULE %s\n",id);
	printf(" %d natoms\n",natoms);
	if (nbonds) printf(" %d nbonds\n",nbonds);
	if (nangles) printf(" %d nangles\n",nangles);
	if (ndihedrals) printf(" %d ndihedrals\n",ndihedrals);
	if (nimpropers) printf(" %d nimpropers\n",nimpropers);

	if (xflag) {
	printf( "Coords:\n");
	for (int i = 0; i < natoms; i++)
	printf(" %d %g %g %g\n",i+1,x[i][0],x[i][1],x[i][2]);
	}
	if (typeflag) {
	printf( "Types:\n");
	for (int i = 0; i < natoms; i++)
	printf(" %d %d\n",i+1,type[i]);
	}
	if (qflag) {
	printf( "Charges:\n");
	for (int i = 0; i < natoms; i++)
	printf(" %d %g\n",i+1,q[i]);
	}
	if (radiusflag) {
	printf( "Radii:\n");
	for (int i = 0; i < natoms; i++)
	printf(" %d %g\n",i+1,radius[i]);
	}
	if (rmassflag) {
	printf( "Masses:\n");
	for (int i = 0; i < natoms; i++)
	printf(" %d %g\n",i+1,rmass[i]);
	}

	if (bondflag) {
	printf( "Bonds:\n");
	for (int i = 0; i < natoms; i++) {
	printf(" %d %d\n",i+1,num_bond[i]);
	for (int j = 0; j < num_bond[i]; j++)
	printf(" %d %d %d %d\n",j+1,bond_type[i][j],i+1,bond_atom[i][j]);
	}
	}
	if (angleflag) {
	printf( "Angles:\n");
	for (int i = 0; i < natoms; i++) {
	printf(" %d %d\n",i+1,num_angle[i]);
	for (int j = 0; j < num_angle[i]; j++)
	printf(" %d %d %d %d %d\n",
	j+1,angle_type[i][j],
	angle_atom1[i][j],angle_atom2[i][j],angle_atom3[i][j]);
	}
	}
	if (dihedralflag) {
	printf( "Dihedrals:\n");
	for (int i = 0; i < natoms; i++) {
	printf(" %d %d\n",i+1,num_dihedral[i]);
	for (int j = 0; j < num_dihedral[i]; j++)
	printf(" %d %d %d %d %d %d\n",
	j+1,dihedral_type[i][j],
	dihedral_atom1[i][j],dihedral_atom2[i][j],
	dihedral_atom3[i][j],dihedral_atom4[i][j]);
	}
	}
	if (improperflag) {
	printf( "Impropers:\n");
	for (int i = 0; i < natoms; i++) {
	printf(" %d %d\n",i+1,num_improper[i]);
	for (int j = 0; j < num_improper[i]; j++)
	printf(" %d %d %d %d %d %d\n",
	j+1,improper_type[i][j],
	improper_atom1[i][j],improper_atom2[i][j],
	improper_atom3[i][j],improper_atom4[i][j]);
	}
	}

	if (specialflag) {
	printf( "Special neighs:\n");
	for (int i = 0; i < natoms; i++) {
	printf(" %d %d %d %d\n",i+1,
	nspecial[i][0],nspecial[i][1]-nspecial[i][0],
	nspecial[i][2]-nspecial[i][1]);
	printf(" ");
	for (int j = 0; j < nspecial[i][2]; j++)
	printf(" %d",special[i][j]);
	printf("\n");
	}
	}
	}

	*/

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