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
#	User	Rev	Content
1	mmeineke	377	#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	gezelter	941	int SIM_uses_charges;
15	mmeineke	377	int SIM_uses_dipoles;
16			int SIM_uses_RF;
17			int SIM_uses_GB;
18			int SIM_uses_EAM;
19	tim	1136	int SIM_uses_Ewald;
20	mmeineke	377	} 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	gezelter	941	logical :: SIM_uses_charges
36	mmeineke	377	logical :: SIM_uses_dipoles
37			logical :: SIM_uses_RF
38			logical :: SIM_uses_GB
39			logical :: SIM_uses_EAM
40	tim	1136	logical :: SIM_uses_Ewald
41	mmeineke	377	end type simtype
42			#endif