| 7 |
|
double,int,char. |
| 8 |
|
*/ |
| 9 |
|
typedef struct{ |
| 10 |
– |
double box[3]; |
| 11 |
– |
double rlist; |
| 12 |
– |
double rcut; |
| 13 |
– |
double rrf; |
| 14 |
– |
double rt; |
| 10 |
|
double dielect; |
| 11 |
|
int SIM_uses_PBC; |
| 12 |
|
int SIM_uses_LJ; |
| 13 |
|
int SIM_uses_sticky; |
| 14 |
+ |
int SIM_uses_charges; |
| 15 |
|
int SIM_uses_dipoles; |
| 16 |
|
int SIM_uses_RF; |
| 17 |
|
int SIM_uses_GB; |
| 18 |
|
int SIM_uses_EAM; |
| 19 |
+ |
int SIM_uses_molecular_cutoffs; |
| 20 |
|
} simtype; |
| 21 |
|
#endif //__FSIMULATION |
| 22 |
|
#endif //__C |
| 26 |
|
type, public :: simtype |
| 27 |
|
PRIVATE |
| 28 |
|
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 |
| 29 |
|
!! Dielectric Constant for reaction field |
| 30 |
|
real ( kind = dp ) :: dielect = 0.0_dp |
| 31 |
|
!! Periodic Boundry Conditions |
| 32 |
|
logical :: SIM_uses_PBC |
| 33 |
|
logical :: SIM_uses_LJ |
| 34 |
|
logical :: SIM_uses_sticky |
| 35 |
+ |
logical :: SIM_uses_charges |
| 36 |
|
logical :: SIM_uses_dipoles |
| 37 |
|
logical :: SIM_uses_RF |
| 38 |
|
logical :: SIM_uses_GB |
| 39 |
|
logical :: SIM_uses_EAM |
| 40 |
+ |
logical :: SIM_uses_molecular_cutoffs |
| 41 |
|
end type simtype |
| 42 |
|
#endif |
