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:	2496
Committed:	Wed Dec 7 19:46:56 2005 UTC (18 years, 7 months ago) by chuckv
Content type:	text/plain
File size:	619 byte(s)
Log Message:	Further fixes for compiler issues.
#	Content
1	#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