src/UseTheForce/fForceOptions.h

#ifdef __C
#ifndef __FFORCEOPTIONS
#define __FFORCEOPTIONS

#define GEOMETRIC_MIXING_RULE  1
#define ARITHMETIC_MIXING_RULE 2
#define CUBIC_MIXING_RULE 3
#define HHG_MIXING_RULE 4

typedef  struct{
  int DistanceMixingRule;
  int EnergyMixingRule;
  RealType vdw14scale;
  RealType electrostatic14scale;  
  RealType GayBerneMu;  
  RealType GayBerneNu;  
} ForceOptions;


#endif
#endif /*__C*/

#ifdef  __FORTRAN90

  INTEGER, PARAMETER:: GEOMETRIC_MIXING_RULE  = 1
  INTEGER, PARAMETER:: ARITHMETIC_MIXING_RULE = 2
  INTEGER, PARAMETER:: CUBIC_MIXING_RULE = 3
  INTEGER, PARAMETER:: HHG_MIXING_RULE = 4

  type :: ForceOptions
    SEQUENCE
    integer :: DistanceMixingRule
    integer :: EnergyMixingRule
    real(kind=dp) :: vdw14scale
    real(kind=dp) :: electrostatic14scale
    real(kind=dp) :: GayBerneMu
    real(kind=dp) :: GayBerneNu
  end type ForceOptions

#endif
Revision:	981
Committed:	Mon Jun 5 18:24:45 2006 UTC (19 years, 4 months ago) by gezelter
Content type:	text/plain
File size:	879 byte(s)
Log Message:	Massive changes for GB code with multiple ellipsoid types (a la Cleaver's paper). Also, changes in hydrodynamics code to make HydroProp a somewhat smarter class (rather than just a struct).
#	User	Rev	Content
1	gezelter	762	#ifdef __C
2			#ifndef __FFORCEOPTIONS
3			#define __FFORCEOPTIONS
4
5			#define GEOMETRIC_MIXING_RULE 1
6			#define ARITHMETIC_MIXING_RULE 2
7	gezelter	981	#define CUBIC_MIXING_RULE 3
8			#define HHG_MIXING_RULE 4
9	gezelter	762
10			typedef struct{
11			int DistanceMixingRule;
12			int EnergyMixingRule;
13	tim	963	RealType vdw14scale;
14			RealType electrostatic14scale;
15	gezelter	981	RealType GayBerneMu;
16			RealType GayBerneNu;
17	gezelter	762	} ForceOptions;
18
19
20			#endif
21			#endif /__C/
22
23			#ifdef __FORTRAN90
24
25			INTEGER, PARAMETER:: GEOMETRIC_MIXING_RULE = 1
26			INTEGER, PARAMETER:: ARITHMETIC_MIXING_RULE = 2
27	gezelter	981	INTEGER, PARAMETER:: CUBIC_MIXING_RULE = 3
28			INTEGER, PARAMETER:: HHG_MIXING_RULE = 4
29	gezelter	762
30	chuckv	797	type :: ForceOptions
31	gezelter	762	SEQUENCE
32			integer :: DistanceMixingRule
33			integer :: EnergyMixingRule
34			real(kind=dp) :: vdw14scale
35			real(kind=dp) :: electrostatic14scale
36	gezelter	981	real(kind=dp) :: GayBerneMu
37			real(kind=dp) :: GayBerneNu
38	gezelter	762	end type ForceOptions
39
40			#endif