mdtools/libmdCode/fSimulation.h

#ifdef __C
#ifndef __FSIMULATION
#define __FSIMULATION
/** This header provides dual access for the simulation structure between 
    fortran and C for the simtype structure. NOTE: Sequence of struct 
    components must match between C and fortran and in general be packed 
    double,int,char. 
*/
typedef  struct{
  double box[3];
  double rlist;
  double rcut;
  double rrf;
  double rt;
  double dielect;
  int SIM_uses_PBC;
  int SIM_uses_LJ;
  int SIM_uses_sticky;
  int SIM_uses_dipoles;
  int SIM_uses_RF;
  int SIM_uses_GB;
  int SIM_uses_EAM;
} simtype;
#endif //__FSIMULATION
#endif //__C

#ifdef  __FORTRAN90

type, public :: simtype
   PRIVATE
   SEQUENCE
   !! Periodic Box     
   real ( kind = dp ), dimension(3) :: box
   !! List Cutoff     
   real ( kind = dp ) :: rlist = 0.0_dp
   !! Radial cutoff
   real ( kind = dp ) :: rcut  = 0.0_dp
   !! Reaction Field sphere radius
   real ( kind = dp ) :: rrf  = 0.0_dp
   !! Taper radius for dipole and reaction field switching function
   real ( kind = dp ) :: rt  = 0.0_dp
   !! Dielectric Constant for reaction field
   real ( kind = dp ) :: dielect = 0.0_dp
   !! Periodic Boundry Conditions
   logical :: SIM_uses_PBC
   logical :: SIM_uses_LJ
   logical :: SIM_uses_sticky
   logical :: SIM_uses_dipoles
   logical :: SIM_uses_RF
   logical :: SIM_uses_GB
   logical :: SIM_uses_EAM
end type simtype
#endif
Revision:	329
Committed:	Wed Mar 12 22:27:59 2003 UTC (22 years, 7 months ago) by gezelter
Content type:	text/plain
File size:	1378 byte(s)
Log Message:	Stick a fork in it. It's rare.
#	User	Rev	Content
1	mmeineke	285	#ifdef __C
2			#ifndef __FSIMULATION
3			#define __FSIMULATION
4	gezelter	312	/** This header provides dual access for the simulation structure between
5			fortran and C for the simtype structure. NOTE: Sequence of struct
6			components must match between C and fortran and in general be packed
7			double,int,char.
8			*/
9	mmeineke	285	typedef struct{
10			double box[3];
11			double rlist;
12			double rcut;
13	gezelter	312	double rrf;
14			double rt;
15	gezelter	329	double dielect;
16	gezelter	325	int SIM_uses_PBC;
17			int SIM_uses_LJ;
18			int SIM_uses_sticky;
19			int SIM_uses_dipoles;
20			int SIM_uses_RF;
21			int SIM_uses_GB;
22			int SIM_uses_EAM;
23	mmeineke	285	} simtype;
24			#endif //__FSIMULATION
25			#endif //__C
26
27			#ifdef __FORTRAN90
28
29	gezelter	312	type, public :: simtype
30			PRIVATE
31			SEQUENCE
32			!! Periodic Box
33			real ( kind = dp ), dimension(3) :: box
34			!! List Cutoff
35			real ( kind = dp ) :: rlist = 0.0_dp
36			!! Radial cutoff
37			real ( kind = dp ) :: rcut = 0.0_dp
38			!! Reaction Field sphere radius
39			real ( kind = dp ) :: rrf = 0.0_dp
40			!! Taper radius for dipole and reaction field switching function
41			real ( kind = dp ) :: rt = 0.0_dp
42	gezelter	329	!! Dielectric Constant for reaction field
43			real ( kind = dp ) :: dielect = 0.0_dp
44	gezelter	312	!! Periodic Boundry Conditions
45	gezelter	325	logical :: SIM_uses_PBC
46			logical :: SIM_uses_LJ
47			logical :: SIM_uses_sticky
48			logical :: SIM_uses_dipoles
49			logical :: SIM_uses_RF
50			logical :: SIM_uses_GB
51			logical :: SIM_uses_EAM
52	gezelter	312	end type simtype
53	mmeineke	285	#endif