lmp2.h
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	# include <stdio.h>
	# include <stdlib.h>
	# include <string.h>
	# include <stddef.h>
	# include <math.h>

	#define MAX_LINE_LENGTH 200
	#define MAX_POS_FILES 50

	#ifdef MAIN
	#define _EX
	#else
	#define _EX extern
	#endif

	struct Sys {
	int periodic;
	int ntypes;
	int natoms;
	int no_molecules;
	int nbonds;
	float celldim[3];
	float *masses;
	struct Mol *molinfo;
	struct Atom *atoms;
	int *bondindex;
	};

	struct Mol
	{
	int start;
	int end;
	};

	struct Atom /* atom information in .car file */
	{
	int molecule; /* molecule id */
	float q; /* charge */
	double xyz[3]; /* position vector */
	char potential[5]; /* atom potential type */
	char element[2]; /* atom element */
	char res_name[8]; /* residue name */
	char res_num[8]; /* residue numer */
	char name[10]; /* atom name */
	};


	struct Boundary
	{
	double low[3];
	double hi[3];
	double size[3];
	};

	struct NewAtomCoordinates
	{
	int type;
	double fract[3];
	int truef[3];
	};

	struct Colors
	{
	float rgb[3];
	};

	_EX int trueflag; /* 0=no_true_flags; 1=true_flags */
	_EX int move_molecules; /* 0=don't move; 1=move */
	_EX int nskip; /* number of steps to skip in pos file */
	_EX int npico; /* number of steps per picosecond */