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 
    RealType,int,char. 
*/
typedef  struct{
  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_SP;
  int SIM_uses_SC;
  int SIM_uses_MEAM;
  int SIM_uses_BoxDipole;
  int SIM_uses_AtomicVirial;
} simtype;
#endif /*__FSIMULATION*/
#endif /*__C*/

#ifdef  __FORTRAN90

  type, public :: simtype
    PRIVATE
    SEQUENCE
    !! 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_SP
    logical :: SIM_uses_SC
    logical :: SIM_uses_MEAM
    logical :: SIM_uses_BoxDipole
    logical :: SIM_uses_AtomicVirial
  end type simtype

#endif
  
Revision:	3126
Committed:	Fri Apr 6 21:53:43 2007 UTC (17 years, 5 months ago) by gezelter
Content type:	text/plain
File size:	1570 byte(s)
Log Message:	Massive update to do virials (both atomic and cutoff-group) correctly. The rigid body constraint contributions had been missing and this was masked by the use of cutoff groups...
#	User	Rev	Content
1	gezelter	1490	#ifdef __C
2	gezelter	1930
3	gezelter	1490	#ifndef __FSIMULATION
4	gezelter	1930
5	gezelter	1490	#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	tim	2759	RealType,int,char.
10	gezelter	1490	*/
11			typedef struct{
12			int SIM_uses_PBC;
13	gezelter	1634	int SIM_uses_DirectionalAtoms;
14			int SIM_uses_LennardJones;
15			int SIM_uses_Electrostatics;
16			int SIM_uses_Charges;
17			int SIM_uses_Dipoles;
18			int SIM_uses_Sticky;
19	chrisfen	2220	int SIM_uses_StickyPower;
20	gezelter	1634	int SIM_uses_GayBerne;
21			int SIM_uses_EAM;
22			int SIM_uses_Shapes;
23			int SIM_uses_FLARB;
24	gezelter	1490	int SIM_uses_RF;
25	chrisfen	2419	int SIM_uses_SF;
26	chrisfen	2917	int SIM_uses_SP;
27	chuckv	2433	int SIM_uses_SC;
28	chuckv	2427	int SIM_uses_MEAM;
29	chrisfen	2917	int SIM_uses_BoxDipole;
30	gezelter	3126	int SIM_uses_AtomicVirial;
31	gezelter	1490	} simtype;
32	tim	2263	#endif /__FSIMULATION/
33			#endif /__C/
34	gezelter	1490
35			#ifdef __FORTRAN90
36
37	gezelter	2204	type, public :: simtype
38			PRIVATE
39			SEQUENCE
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	chrisfen	2220	logical :: SIM_uses_StickyPower
49	gezelter	2204	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	chrisfen	2419	logical :: SIM_uses_SF
55	chrisfen	2917	logical :: SIM_uses_SP
56	chuckv	2433	logical :: SIM_uses_SC
57			logical :: SIM_uses_MEAM
58	chrisfen	2917	logical :: SIM_uses_BoxDipole
59	gezelter	3126	logical :: SIM_uses_AtomicVirial
60	gezelter	2204	end type simtype
61
62	gezelter	1490	#endif
63	gezelter	2204