1 |
mmeineke |
285 |
#ifdef __C |
2 |
|
|
#ifndef __FSIMULATION |
3 |
|
|
#define __FSIMULATION |
4 |
gezelter |
312 |
/** 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 |
mmeineke |
285 |
typedef struct{ |
10 |
|
|
double box[3]; |
11 |
|
|
double rlist; |
12 |
|
|
double rcut; |
13 |
gezelter |
312 |
double rrf; |
14 |
|
|
double rt; |
15 |
gezelter |
325 |
int SIM_uses_PBC; |
16 |
|
|
int SIM_uses_LJ; |
17 |
|
|
int SIM_uses_sticky; |
18 |
|
|
int SIM_uses_dipoles; |
19 |
|
|
int SIM_uses_RF; |
20 |
|
|
int SIM_uses_GB; |
21 |
|
|
int SIM_uses_EAM; |
22 |
mmeineke |
285 |
} simtype; |
23 |
|
|
#endif //__FSIMULATION |
24 |
|
|
#endif //__C |
25 |
|
|
|
26 |
|
|
#ifdef __FORTRAN90 |
27 |
|
|
|
28 |
gezelter |
312 |
type, public :: simtype |
29 |
|
|
PRIVATE |
30 |
|
|
SEQUENCE |
31 |
|
|
!! Periodic Box |
32 |
|
|
real ( kind = dp ), dimension(3) :: box |
33 |
|
|
!! List Cutoff |
34 |
|
|
real ( kind = dp ) :: rlist = 0.0_dp |
35 |
|
|
!! Radial cutoff |
36 |
|
|
real ( kind = dp ) :: rcut = 0.0_dp |
37 |
|
|
!! Reaction Field sphere radius |
38 |
|
|
real ( kind = dp ) :: rrf = 0.0_dp |
39 |
|
|
!! Taper radius for dipole and reaction field switching function |
40 |
|
|
real ( kind = dp ) :: rt = 0.0_dp |
41 |
|
|
!! Periodic Boundry Conditions |
42 |
gezelter |
325 |
logical :: SIM_uses_PBC |
43 |
|
|
logical :: SIM_uses_LJ |
44 |
|
|
logical :: SIM_uses_sticky |
45 |
|
|
logical :: SIM_uses_dipoles |
46 |
|
|
logical :: SIM_uses_RF |
47 |
|
|
logical :: SIM_uses_GB |
48 |
|
|
logical :: SIM_uses_EAM |
49 |
gezelter |
312 |
end type simtype |
50 |
mmeineke |
285 |
#endif |