Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F65066608
Forcefield.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Fri, May 31, 12:56
Size
1 KB
Mime Type
text/x-c
Expires
Sun, Jun 2, 12:56 (2 d)
Engine
blob
Format
Raw Data
Handle
17998070
Attached To
rLAMMPS lammps
Forcefield.h
View Options
/******************************
*
* 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
Event Timeline
Log In to Comment