Forcefield.h
1d95bd961d33master

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
			*/

			#define MAX_NO_MEMS 6
			#define MAX_NO_PARAMS 8

			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 */
			};

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

			/* prototypes */
			extern void InitializeItems(void);
			extern void SearchAndFill(struct FrcFieldItem *item);