Forcefield.h
60c7f745b9b7lammps-icms

Forcefield.h
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			/******************************
			*
			* This is the header file for the routine that reads the forcefield file
			* into memory in order to speed up searching.
			*
			* It defines the data structures used to store the force field in memory
			*/

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


			#ifdef FF_MAIN
			#define _EX
			#else
			#define _EX extern
			#endif

			#define MAX_NO_MEMS 5
			#define MAX_NO_PARAMS 8
			#define MAX_LINE 200

			struct FrcFieldData
			{
			float ver; /* Version number of forcefield entry */
			int ref; /* Reference within forcefield */
			char ff_types[MAX_NO_MEMS][5];
			double ff_param[MAX_NO_PARAMS];
			};

			struct FrcFieldItem
			{
			char keyword[25];
			int number_of_members; /* number of members of item */
			int number_of_parameters; /* number of parameters of item */
			int entries; /* number of entries in item list */
			struct FrcFieldData data; / contains all eqiuv and param data */
			};

			_EX struct FrcFieldItem ff_atomtypes, equivalence, \
			ff_vdw,ff_bond, ff_ang, ff_tor, ff_oop, \
			ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, \
			ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13;

			#undef _EX