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 rlistsq;
  double rcutsq;
  double rcut6;
  int natoms;
  int usePBC;
  int do_stress;
  char ensemble[100];
  char mixingRule[100];
} simtype;
#endif //__FSIMULATION
#endif //__C

#ifdef  __FORTRAN90

 integer, parameter :: string_len = 100

  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
!! List cutoff squared
     real ( kind = dp ) :: rlistsq = 0.0_dp
!! Radial Cutoff squared
     real ( kind = dp ) :: rcutsq  = 0.0_dp
!! Radial Cutoff^6
     real ( kind = dp ) :: rcut6  = 0.0_dp
!! Number of particles on this processor
     integer :: nLRparticles
!! Periodic Boundry Conditions
     logical :: use_pbc
!! Calculate stress tensor and virial?
     logical :: do_stress
!! Ensemble must be defined inside of C
     character(len = string_len) :: ensemble
!! Mixing Rules must be defined inside of C
     character(len = string_len) :: mixingRule 
  end type simtype
#endif
Revision:	309
Committed:	Mon Mar 10 23:19:23 2003 UTC (21 years, 5 months ago) by gezelter
Content type:	text/plain
File size:	1442 byte(s)
Log Message:	Massive rewrite underway. This way be dragons.
#	User	Rev	Content
1	mmeineke	285	#ifdef __C
2			#ifndef __FSIMULATION
3			#define __FSIMULATION
4			/** This header provides dual access for the simulation structure between fortran and C
5			for the simtype structure. NOTE: Sequence of struct components must match between
6			C and fortran and in general be packed double,int,char.
7			*/
8			typedef struct{
9			double box[3];
10			double rlist;
11			double rcut;
12			double rlistsq;
13			double rcutsq;
14			double rcut6;
15			int natoms;
16			int usePBC;
17	gezelter	309	int do_stress;
18	mmeineke	285	char ensemble[100];
19			char mixingRule[100];
20			} simtype;
21			#endif //__FSIMULATION
22			#endif //__C
23
24			#ifdef __FORTRAN90
25
26			integer, parameter :: string_len = 100
27
28			type, public :: simtype
29			PRIVATE
30			SEQUENCE
31			!! Periodic Box
32			real ( kind = dp ), dimension(3) :: box
33			!! List Cutoff
34			real ( kind = dp ) :: rlist = 0.0_dp
35			!! Radial cutoff
36			real ( kind = dp ) :: rcut = 0.0_dp
37			!! List cutoff squared
38			real ( kind = dp ) :: rlistsq = 0.0_dp
39			!! Radial Cutoff squared
40			real ( kind = dp ) :: rcutsq = 0.0_dp
41			!! Radial Cutoff^6
42			real ( kind = dp ) :: rcut6 = 0.0_dp
43			!! Number of particles on this processor
44			integer :: nLRparticles
45			!! Periodic Boundry Conditions
46			logical :: use_pbc
47	gezelter	309	!! Calculate stress tensor and virial?
48			logical :: do_stress
49	mmeineke	285	!! Ensemble must be defined inside of C
50			character(len = string_len) :: ensemble
51			!! Mixing Rules must be defined inside of C
52			character(len = string_len) :: mixingRule
53			end type simtype
54			#endif