| 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. |
| 9 |
> |
RealType,int,char. |
| 10 |
|
*/ |
| 11 |
|
typedef struct{ |
| 12 |
< |
double dielect; |
| 12 |
> |
RealType dielect; |
| 13 |
|
int SIM_uses_PBC; |
| 14 |
< |
int SIM_uses_LJ; |
| 15 |
< |
int SIM_uses_sticky; |
| 16 |
< |
int SIM_uses_charges; |
| 17 |
< |
int SIM_uses_dipoles; |
| 18 |
< |
int SIM_uses_RF; |
| 19 |
< |
int SIM_uses_GB; |
| 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_SP; |
| 28 |
+ |
int SIM_uses_SC; |
| 29 |
+ |
int SIM_uses_MEAM; |
| 30 |
+ |
int SIM_uses_BoxDipole; |
| 31 |
|
} simtype; |
| 32 |
< |
#endif //__FSIMULATION |
| 33 |
< |
#endif //__C |
| 32 |
> |
#endif /*__FSIMULATION*/ |
| 33 |
> |
#endif /*__C*/ |
| 34 |
|
|
| 35 |
|
#ifdef __FORTRAN90 |
| 36 |
|
|
| 37 |
< |
type, public :: simtype |
| 38 |
< |
PRIVATE |
| 39 |
< |
SEQUENCE |
| 40 |
< |
!! Dielectric Constant for reaction field |
| 41 |
< |
real ( kind = dp ) :: dielect = 0.0_dp |
| 42 |
< |
!! Periodic Boundry Conditions |
| 43 |
< |
logical :: SIM_uses_PBC |
| 44 |
< |
logical :: SIM_uses_LJ |
| 45 |
< |
logical :: SIM_uses_sticky |
| 46 |
< |
logical :: SIM_uses_charges |
| 47 |
< |
logical :: SIM_uses_dipoles |
| 48 |
< |
logical :: SIM_uses_RF |
| 49 |
< |
logical :: SIM_uses_GB |
| 50 |
< |
logical :: SIM_uses_EAM |
| 51 |
< |
end type simtype |
| 37 |
> |
type, public :: simtype |
| 38 |
> |
PRIVATE |
| 39 |
> |
SEQUENCE |
| 40 |
> |
!! Dielectric Constant for reaction field |
| 41 |
> |
real ( kind = dp ) :: dielect = 0.0_dp |
| 42 |
> |
!! Periodic Boundry Conditions |
| 43 |
> |
logical :: SIM_uses_PBC |
| 44 |
> |
logical :: SIM_uses_DirectionalAtoms |
| 45 |
> |
logical :: SIM_uses_LennardJones |
| 46 |
> |
logical :: SIM_uses_Electrostatics |
| 47 |
> |
logical :: SIM_uses_Charges |
| 48 |
> |
logical :: SIM_uses_Dipoles |
| 49 |
> |
logical :: SIM_uses_Sticky |
| 50 |
> |
logical :: SIM_uses_StickyPower |
| 51 |
> |
logical :: SIM_uses_GayBerne |
| 52 |
> |
logical :: SIM_uses_EAM |
| 53 |
> |
logical :: SIM_uses_Shapes |
| 54 |
> |
logical :: SIM_uses_FLARB |
| 55 |
> |
logical :: SIM_uses_RF |
| 56 |
> |
logical :: SIM_uses_SF |
| 57 |
> |
logical :: SIM_uses_SP |
| 58 |
> |
logical :: SIM_uses_SC |
| 59 |
> |
logical :: SIM_uses_MEAM |
| 60 |
> |
logical :: SIM_uses_BoxDipole |
| 61 |
> |
end type simtype |
| 62 |
> |
|
| 63 |
|
#endif |
| 64 |
+ |
|
