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F78772112
Forcefield.h
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Created
Thu, Aug 22, 21:57
Size
1 KB
Mime Type
text/x-c
Expires
Sat, Aug 24, 21:57 (2 d)
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blob
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Raw Data
Handle
20099215
Attached To
rLAMMPS lammps
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
ClearFrcItem
(
struct
FrcFieldItem
*
item
);
extern
void
SearchAndFill
(
struct
FrcFieldItem
*
item
);
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