src/UseTheForce/fForceOptions.h

#ifdef __OPENMD_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 vdw12scale;
  RealType vdw13scale;
  RealType vdw14scale;
  RealType electrostatic12scale;  
  RealType electrostatic13scale;  
  RealType electrostatic14scale;  
  RealType GayBerneMu;  
  RealType GayBerneNu;  
} ForceOptions;


#endif
#endif /*__OPENMD_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) :: vdw12scale
    real(kind=dp) :: vdw13scale
    real(kind=dp) :: vdw14scale
    real(kind=dp) :: electrostatic12scale
    real(kind=dp) :: electrostatic13scale
    real(kind=dp) :: electrostatic14scale
    real(kind=dp) :: GayBerneMu
    real(kind=dp) :: GayBerneNu
  end type ForceOptions

#endif
Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 10 months ago) by chuckv
Content type:	text/plain
File size:	1157 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	gezelter	1390	#ifdef __OPENMD_C
2	gezelter	762	#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	gezelter	1286	RealType vdw12scale;
14			RealType vdw13scale;
15	tim	963	RealType vdw14scale;
16	gezelter	1286	RealType electrostatic12scale;
17			RealType electrostatic13scale;
18	tim	963	RealType electrostatic14scale;
19	gezelter	981	RealType GayBerneMu;
20			RealType GayBerneNu;
21	gezelter	762	} ForceOptions;
22
23
24			#endif
25	gezelter	1390	#endif /__OPENMD_C/
26	gezelter	762
27			#ifdef __FORTRAN90
28
29			INTEGER, PARAMETER:: GEOMETRIC_MIXING_RULE = 1
30			INTEGER, PARAMETER:: ARITHMETIC_MIXING_RULE = 2
31	gezelter	981	INTEGER, PARAMETER:: CUBIC_MIXING_RULE = 3
32			INTEGER, PARAMETER:: HHG_MIXING_RULE = 4
33	gezelter	762
34	chuckv	797	type :: ForceOptions
35	gezelter	762	SEQUENCE
36			integer :: DistanceMixingRule
37			integer :: EnergyMixingRule
38	gezelter	1286	real(kind=dp) :: vdw12scale
39			real(kind=dp) :: vdw13scale
40	gezelter	762	real(kind=dp) :: vdw14scale
41	gezelter	1286	real(kind=dp) :: electrostatic12scale
42			real(kind=dp) :: electrostatic13scale
43	gezelter	762	real(kind=dp) :: electrostatic14scale
44	gezelter	981	real(kind=dp) :: GayBerneMu
45			real(kind=dp) :: GayBerneNu
46	gezelter	762	end type ForceOptions
47
48			#endif