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;
} 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
  end type AtomTypeProperties
#endif
Revision:	2220
Committed:	Thu May 5 14:47:35 2005 UTC (19 years, 2 months ago) by chrisfen
Content type:	text/plain
File size:	1036 byte(s)
Log Message:	OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
#	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			} AtomTypeProperties;
25			#endif
26			#endif
27
28			#ifdef __FORTRAN90
29
30	gezelter	2204	type :: AtomTypeProperties
31			SEQUENCE
32			integer :: ident
33			integer :: is_Directional
34			integer :: is_LennardJones
35			integer :: is_Charge
36			integer :: is_Dipole
37			integer :: is_SplitDipole
38			integer :: is_Quadrupole
39			integer :: is_Sticky
40	chrisfen	2220	integer :: is_StickyPower
41	gezelter	2204	integer :: is_GayBerne
42			integer :: is_EAM
43			integer :: is_Shape
44			integer :: is_FLARB
45			end type AtomTypeProperties
46	gezelter	1628	#endif