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Forcefield.h
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Sun, Jul 21, 05:33

Forcefield.h

/******************************
*
* 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 ClearFrcItem(struct FrcFieldItem *item);
extern void SearchAndFill(struct FrcFieldItem *item);

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