src/UseTheForce/fForceOptions.h

#ifdef __C
#ifndef __FFORCEOPTIONS
#define __FFORCEOPTIONS

#define GEOMETRIC_MIXING_RULE  1
#define ARITHMETIC_MIXING_RULE 2

typedef  struct{
  int DistanceMixingRule;
  int EnergyMixingRule;
  double vdw14scale;
  double electrostatic14scale;  
} ForceOptions;


#endif
#endif /*__C*/

#ifdef  __FORTRAN90

  INTEGER, PARAMETER:: GEOMETRIC_MIXING_RULE  = 1
  INTEGER, PARAMETER:: ARITHMETIC_MIXING_RULE = 2

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

#endif
Revision:	762
Committed:	Mon Nov 21 22:59:02 2005 UTC (19 years, 11 months ago) by gezelter
Content type:	text/plain
File size:	619 byte(s)
Log Message:	Cutoff mixing fixes have been made.
#	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
8			typedef struct{
9			int DistanceMixingRule;
10			int EnergyMixingRule;
11			double vdw14scale;
12			double electrostatic14scale;
13			} ForceOptions;
14
15
16			#endif
17			#endif /__C/
18
19			#ifdef __FORTRAN90
20
21			INTEGER, PARAMETER:: GEOMETRIC_MIXING_RULE = 1
22			INTEGER, PARAMETER:: ARITHMETIC_MIXING_RULE = 2
23
24			type :: ForceOptions
25			SEQUENCE
26			integer :: DistanceMixingRule
27			integer :: EnergyMixingRule
28			real(kind=dp) :: vdw14scale
29			real(kind=dp) :: electrostatic14scale
30			end type ForceOptions
31
32			#endif