10 |
|
double box[3]; |
11 |
|
double rlist; |
12 |
|
double rcut; |
13 |
– |
double rlistsq; |
14 |
– |
double rcutsq; |
15 |
– |
double rcut6; |
13 |
|
double rrf; |
14 |
|
double rt; |
15 |
< |
int natoms; |
16 |
< |
int usePBC; |
17 |
< |
int do_stress; |
18 |
< |
char ensemble[100]; |
19 |
< |
char mixingRule[100]; |
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 |
– |
integer, parameter :: string_len = 100 |
29 |
|
type, public :: simtype |
30 |
|
PRIVATE |
31 |
|
SEQUENCE |
35 |
|
real ( kind = dp ) :: rlist = 0.0_dp |
36 |
|
!! Radial cutoff |
37 |
|
real ( kind = dp ) :: rcut = 0.0_dp |
39 |
– |
!! List cutoff squared |
40 |
– |
real ( kind = dp ) :: rlistsq = 0.0_dp |
41 |
– |
!! Radial Cutoff squared |
42 |
– |
real ( kind = dp ) :: rcutsq = 0.0_dp |
43 |
– |
!! Radial Cutoff^6 |
44 |
– |
real ( kind = dp ) :: rcut6 = 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 |
< |
!! Number of particles on this processor |
43 |
< |
integer :: nLRparticles |
42 |
> |
!! Dielectric Constant for reaction field |
43 |
> |
real ( kind = dp ) :: dielect = 0.0_dp |
44 |
|
!! Periodic Boundry Conditions |
45 |
< |
logical :: use_pbc |
46 |
< |
!! Calculate stress tensor and virial? |
47 |
< |
logical :: do_stress |
48 |
< |
!! Ensemble must be defined inside of C |
49 |
< |
character(len = string_len) :: ensemble |
50 |
< |
!! Mixing Rules must be defined inside of C |
51 |
< |
character(len = string_len) :: mixingRule |
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 |