UseTheForce/DarkSide/fMnMInteractions.h

#ifdef __C
#ifndef __FMNMINTERACTIONS
#define __FMNMINTERACTIONS

#define MNM_NUM_MNM_TYPES 4
#define MNM_LENNARDJONES  1
#define MNM_REPULSIVEMORSE 2
#define MNM_SHIFTEDMORSE 3
#define MNM_MAW 4

// dummy integer below is a workaround for
// a bug in the intel compiler, which can't
// seem to pack structs the same way on C and
// fortran.

typedef  struct{
  int MNMInteractionType;
  int dummy;
  int metal_atid;
  int nonmetal_atid;
  RealType R0;
  RealType D0;
  RealType beta0;  
  RealType betaH;  
  RealType ca1;  
  RealType cb1;  
  RealType sigma;
  RealType epsilon;
} MNMtype;


#endif
#endif /*__C*/

#ifdef  __FORTRAN90

  INTEGER, PARAMETER:: MNM_NUM_MNM_TYPES = 4
  INTEGER, PARAMETER:: MNM_LENNARDJONES  = 1
  INTEGER, PARAMETER:: MNM_REPULSIVEMORSE = 2
  INTEGER, PARAMETER:: MNM_SHIFTEDMORSE = 3
  INTEGER, PARAMETER:: MNM_MAW = 4

  ! dummy integer below is a workaround for
  ! a bug in the intel compiler, which can't
  ! seem to pack structs the same way on C and
  ! fortran.

  type :: MNMtype
    SEQUENCE
    integer :: MNMInteractionType
    integer :: dummy
    integer :: metal_atid;
    integer :: nonmetal_atid;
    real(kind=dp) :: R0
    real(kind=dp) :: D0
    real(kind=dp) :: beta0
    real(kind=dp) :: betaH
    real(kind=dp) :: ca1
    real(kind=dp) :: cb1
    real(kind=dp) :: sigma
    real(kind=dp) :: epsilon
  end type MNMtype

#endif
Revision:	3439
Committed:	Thu Jul 31 18:40:21 2008 UTC (17 years ago) by gezelter
Content type:	text/plain
File size:	1383 byte(s)
Log Message:	fixed a strange compiler structure alignment problem with the intel Mac compiler (structs that cross between C and fortran appear to need 8-byte boundary alignment on this compiler).
#	User	Rev	Content
1	chuckv	3165	#ifdef __C
2			#ifndef __FMNMINTERACTIONS
3			#define __FMNMINTERACTIONS
4
5			#define MNM_NUM_MNM_TYPES 4
6			#define MNM_LENNARDJONES 1
7			#define MNM_REPULSIVEMORSE 2
8			#define MNM_SHIFTEDMORSE 3
9			#define MNM_MAW 4
10
11	gezelter	3439	// dummy integer below is a workaround for
12			// a bug in the intel compiler, which can't
13			// seem to pack structs the same way on C and
14			// fortran.
15
16	chuckv	3165	typedef struct{
17			int MNMInteractionType;
18	gezelter	3439	int dummy;
19	chuckv	3165	int metal_atid;
20			int nonmetal_atid;
21			RealType R0;
22			RealType D0;
23			RealType beta0;
24			RealType betaH;
25	gezelter	3385	RealType ca1;
26			RealType cb1;
27	chuckv	3165	RealType sigma;
28			RealType epsilon;
29			} MNMtype;
30
31
32			#endif
33			#endif /__C/
34
35			#ifdef __FORTRAN90
36
37			INTEGER, PARAMETER:: MNM_NUM_MNM_TYPES = 4
38			INTEGER, PARAMETER:: MNM_LENNARDJONES = 1
39			INTEGER, PARAMETER:: MNM_REPULSIVEMORSE = 2
40			INTEGER, PARAMETER:: MNM_SHIFTEDMORSE = 3
41			INTEGER, PARAMETER:: MNM_MAW = 4
42
43	gezelter	3439	! dummy integer below is a workaround for
44			! a bug in the intel compiler, which can't
45			! seem to pack structs the same way on C and
46			! fortran.
47
48	chuckv	3165	type :: MNMtype
49			SEQUENCE
50			integer :: MNMInteractionType
51	gezelter	3439	integer :: dummy
52	chuckv	3165	integer :: metal_atid;
53			integer :: nonmetal_atid;
54			real(kind=dp) :: R0
55			real(kind=dp) :: D0
56			real(kind=dp) :: beta0
57			real(kind=dp) :: betaH
58	gezelter	3385	real(kind=dp) :: ca1
59			real(kind=dp) :: cb1
60	chuckv	3165	real(kind=dp) :: sigma
61			real(kind=dp) :: epsilon
62			end type MNMtype
63
64			#endif