src/brains/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 dielect;
  int SIM_uses_PBC;
  int SIM_uses_DirectionalAtoms;
  int SIM_uses_LennardJones;
  int SIM_uses_Electrostatics;
  int SIM_uses_Charges;
  int SIM_uses_Dipoles;
  int SIM_uses_Sticky;
  int SIM_uses_StickyPower;
  int SIM_uses_GayBerne;
  int SIM_uses_EAM;
  int SIM_uses_Shapes;
  int SIM_uses_FLARB;
  int SIM_uses_RF;
  int SIM_uses_SF;
  int SIM_uses_SuttonChen;
  int SIM_uses_MEAM;
} simtype;
#endif /*__FSIMULATION*/
#endif /*__C*/

#ifdef  __FORTRAN90

  type, public :: simtype
    PRIVATE
    SEQUENCE
    !! Dielectric Constant for reaction field
    real ( kind = dp ) :: dielect = 0.0_dp
    !! Periodic Boundry Conditions
    logical :: SIM_uses_PBC
    logical :: SIM_uses_DirectionalAtoms
    logical :: SIM_uses_LennardJones
    logical :: SIM_uses_Electrostatics
    logical :: SIM_uses_Charges
    logical :: SIM_uses_Dipoles
    logical :: SIM_uses_Sticky
    logical :: SIM_uses_StickyPower
    logical :: SIM_uses_GayBerne
    logical :: SIM_uses_EAM
    logical :: SIM_uses_Shapes
    logical :: SIM_uses_FLARB
    logical :: SIM_uses_RF
    logical :: SIM_uses_SF
    logical :: SIM_uses_SuttonChen
    logical :: SIM_uses_MEAM;
  end type simtype

#endif
  
Revision:	2427
Committed:	Mon Nov 14 21:29:36 2005 UTC (18 years, 7 months ago) by chuckv
Content type:	text/plain
File size:	1520 byte(s)
Log Message:	Sutton-Chen almost done. Just need to fix do_forces to use Sutton-Chen.
#	Content
1	#ifdef __C
2
3	#ifndef __FSIMULATION
4
5	#define __FSIMULATION
6	/** This header provides dual access for the simulation structure between
7	fortran and C for the simtype structure. NOTE: Sequence of struct
8	components must match between C and fortran and in general be packed
9	double,int,char.
10	*/
11	typedef struct{
12	double dielect;
13	int SIM_uses_PBC;
14	int SIM_uses_DirectionalAtoms;
15	int SIM_uses_LennardJones;
16	int SIM_uses_Electrostatics;
17	int SIM_uses_Charges;
18	int SIM_uses_Dipoles;
19	int SIM_uses_Sticky;
20	int SIM_uses_StickyPower;
21	int SIM_uses_GayBerne;
22	int SIM_uses_EAM;
23	int SIM_uses_Shapes;
24	int SIM_uses_FLARB;
25	int SIM_uses_RF;
26	int SIM_uses_SF;
27	int SIM_uses_SuttonChen;
28	int SIM_uses_MEAM;
29	} simtype;
30	#endif /__FSIMULATION/
31	#endif /__C/
32
33	#ifdef __FORTRAN90
34
35	type, public :: simtype
36	PRIVATE
37	SEQUENCE
38	!! Dielectric Constant for reaction field
39	real ( kind = dp ) :: dielect = 0.0_dp
40	!! Periodic Boundry Conditions
41	logical :: SIM_uses_PBC
42	logical :: SIM_uses_DirectionalAtoms
43	logical :: SIM_uses_LennardJones
44	logical :: SIM_uses_Electrostatics
45	logical :: SIM_uses_Charges
46	logical :: SIM_uses_Dipoles
47	logical :: SIM_uses_Sticky
48	logical :: SIM_uses_StickyPower
49	logical :: SIM_uses_GayBerne
50	logical :: SIM_uses_EAM
51	logical :: SIM_uses_Shapes
52	logical :: SIM_uses_FLARB
53	logical :: SIM_uses_RF
54	logical :: SIM_uses_SF
55	logical :: SIM_uses_SuttonChen
56	logical :: SIM_uses_MEAM;
57	end type simtype
58
59	#endif
60