lmp2.h
f3e746d501d6lammm-master-deprecated

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 */