OOPSE/libmdtools/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_LJ;
  int SIM_uses_sticky;
  int SIM_uses_charges;
  int SIM_uses_dipoles;
  int SIM_uses_RF;
  int SIM_uses_GB;
  int SIM_uses_EAM;
  int SIM_uses_Ewald;
} 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_LJ
   logical :: SIM_uses_sticky
   logical :: SIM_uses_charges
   logical :: SIM_uses_dipoles
   logical :: SIM_uses_RF
   logical :: SIM_uses_GB
   logical :: SIM_uses_EAM
   logical :: SIM_uses_Ewald
end type simtype
#endif
Revision:	1136
Committed:	Tue Apr 27 16:26:44 2004 UTC (20 years, 2 months ago) by tim
Content type:	text/plain
File size:	1039 byte(s)
Log Message:	add center of mass of the molecule and massRation into atom class
#	Content
1	#ifdef __C
2	#ifndef __FSIMULATION
3	#define __FSIMULATION
4	/** 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	typedef struct{
10	double dielect;
11	int SIM_uses_PBC;
12	int SIM_uses_LJ;
13	int SIM_uses_sticky;
14	int SIM_uses_charges;
15	int SIM_uses_dipoles;
16	int SIM_uses_RF;
17	int SIM_uses_GB;
18	int SIM_uses_EAM;
19	int SIM_uses_Ewald;
20	} simtype;
21	#endif //__FSIMULATION
22	#endif //__C
23
24	#ifdef __FORTRAN90
25
26	type, public :: simtype
27	PRIVATE
28	SEQUENCE
29	!! Dielectric Constant for reaction field
30	real ( kind = dp ) :: dielect = 0.0_dp
31	!! Periodic Boundry Conditions
32	logical :: SIM_uses_PBC
33	logical :: SIM_uses_LJ
34	logical :: SIM_uses_sticky
35	logical :: SIM_uses_charges
36	logical :: SIM_uses_dipoles
37	logical :: SIM_uses_RF
38	logical :: SIM_uses_GB
39	logical :: SIM_uses_EAM
40	logical :: SIM_uses_Ewald
41	end type simtype
42	#endif