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Forcefield.h
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Fri, May 31, 12:56

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
*/
#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

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