| 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 box[3]; |
| 11 |
|
|
double rlist; |
| 12 |
|
|
double rcut; |
| 13 |
|
|
double rrf; |
| 14 |
|
|
double rt; |
| 15 |
|
|
double dielect; |
| 16 |
|
|
int SIM_uses_PBC; |
| 17 |
|
|
int SIM_uses_LJ; |
| 18 |
|
|
int SIM_uses_sticky; |
| 19 |
|
|
int SIM_uses_dipoles; |
| 20 |
|
|
int SIM_uses_RF; |
| 21 |
|
|
int SIM_uses_GB; |
| 22 |
|
|
int SIM_uses_EAM; |
| 23 |
|
|
} simtype; |
| 24 |
|
|
#endif //__FSIMULATION |
| 25 |
|
|
#endif //__C |
| 26 |
|
|
|
| 27 |
|
|
#ifdef __FORTRAN90 |
| 28 |
|
|
|
| 29 |
|
|
type, public :: simtype |
| 30 |
|
|
PRIVATE |
| 31 |
|
|
SEQUENCE |
| 32 |
|
|
!! Periodic Box |
| 33 |
|
|
real ( kind = dp ), dimension(3) :: box |
| 34 |
|
|
!! List Cutoff |
| 35 |
|
|
real ( kind = dp ) :: rlist = 0.0_dp |
| 36 |
|
|
!! Radial cutoff |
| 37 |
|
|
real ( kind = dp ) :: rcut = 0.0_dp |
| 38 |
|
|
!! Reaction Field sphere radius |
| 39 |
|
|
real ( kind = dp ) :: rrf = 0.0_dp |
| 40 |
|
|
!! Taper radius for dipole and reaction field switching function |
| 41 |
|
|
real ( kind = dp ) :: rt = 0.0_dp |
| 42 |
|
|
!! Dielectric Constant for reaction field |
| 43 |
|
|
real ( kind = dp ) :: dielect = 0.0_dp |
| 44 |
|
|
!! Periodic Boundry Conditions |
| 45 |
|
|
logical :: SIM_uses_PBC |
| 46 |
|
|
logical :: SIM_uses_LJ |
| 47 |
|
|
logical :: SIM_uses_sticky |
| 48 |
|
|
logical :: SIM_uses_dipoles |
| 49 |
|
|
logical :: SIM_uses_RF |
| 50 |
|
|
logical :: SIM_uses_GB |
| 51 |
|
|
logical :: SIM_uses_EAM |
| 52 |
|
|
end type simtype |
| 53 |
|
|
#endif |
