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 box[3]; |
11 |
double rlist; |
12 |
double rcut; |
13 |
double rrf; |
14 |
double rt; |
15 |
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 |
} simtype; |
23 |
#endif //__FSIMULATION |
24 |
#endif //__C |
25 |
|
26 |
#ifdef __FORTRAN90 |
27 |
|
28 |
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 |
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 |
end type simtype |
50 |
#endif |