src/types/AtomTypeProperties.h

#ifdef __C
#ifndef TYPES_ATOMTYPEPROPERTIES_H
#define TYPES_ATOMTYPEPROPERTIES_H

/** 
 * This header provides dual access for the AtomTypeProperties between
 * fortran and C. NOTE: The sequence of struct components MUST match
 * between C and Fortran and in general be packed double,int,char.
 */
typedef  struct{
  int ident;
  int is_Directional;
  int is_LennardJones;
  int is_Charge;
  int is_Dipole;
  int is_SplitDipole;
  int is_Quadrupole;
  int is_Sticky;
  int is_StickyPower;
  int is_GayBerne;
  int is_EAM;
  int is_Shape;
  int is_FLARB;
  int is_SC;
  int is_MEAM;
} AtomTypeProperties;
#endif 
#endif 

#ifdef  __FORTRAN90

  type :: AtomTypeProperties
    SEQUENCE
    integer :: ident
    integer :: is_Directional
    integer :: is_LennardJones
    integer :: is_Charge
    integer :: is_Dipole
    integer :: is_SplitDipole
    integer :: is_Quadrupole
    integer :: is_Sticky
    integer :: is_StickyPower
    integer :: is_GayBerne
    integer :: is_EAM
    integer :: is_Shape
    integer :: is_FLARB
    integer :: is_SC
    integer :: is_MEAM
  end type AtomTypeProperties
#endif
Revision:	2427
Committed:	Mon Nov 14 21:29:36 2005 UTC (18 years, 7 months ago) by chuckv
Content type:	text/plain
File size:	1108 byte(s)
Log Message:	Sutton-Chen almost done. Just need to fix do_forces to use Sutton-Chen.
#	User	Rev	Content
1	gezelter	1628	#ifdef __C
2			#ifndef TYPES_ATOMTYPEPROPERTIES_H
3			#define TYPES_ATOMTYPEPROPERTIES_H
4
5			/**
6			* This header provides dual access for the AtomTypeProperties between
7			* fortran and C. NOTE: The sequence of struct components MUST match
8			* between C and Fortran and in general be packed double,int,char.
9			*/
10			typedef struct{
11			int ident;
12	gezelter	1632	int is_Directional;
13	gezelter	1628	int is_LennardJones;
14			int is_Charge;
15			int is_Dipole;
16	gezelter	2094	int is_SplitDipole;
17	gezelter	1930	int is_Quadrupole;
18	gezelter	1628	int is_Sticky;
19	chrisfen	2220	int is_StickyPower;
20	gezelter	1628	int is_GayBerne;
21			int is_EAM;
22			int is_Shape;
23			int is_FLARB;
24	chuckv	2427	int is_SC;
25	chuckv	2406	int is_MEAM;
26	gezelter	1628	} AtomTypeProperties;
27			#endif
28			#endif
29
30			#ifdef __FORTRAN90
31
32	gezelter	2204	type :: AtomTypeProperties
33			SEQUENCE
34			integer :: ident
35			integer :: is_Directional
36			integer :: is_LennardJones
37			integer :: is_Charge
38			integer :: is_Dipole
39			integer :: is_SplitDipole
40			integer :: is_Quadrupole
41			integer :: is_Sticky
42	chrisfen	2220	integer :: is_StickyPower
43	gezelter	2204	integer :: is_GayBerne
44			integer :: is_EAM
45			integer :: is_Shape
46			integer :: is_FLARB
47	chuckv	2427	integer :: is_SC
48	chuckv	2406	integer :: is_MEAM
49	gezelter	2204	end type AtomTypeProperties
50	gezelter	1628	#endif