21 |
|
|
22 |
|
logical, save :: simulation_setup_complete = .false. |
23 |
|
|
24 |
< |
integer :: natoms |
24 |
> |
integer, public, save :: natoms |
25 |
|
integer, public, save :: nExcludes_Global = 0 |
26 |
|
integer, public, save :: nExcludes_Local = 0 |
27 |
|
integer, allocatable, dimension(:,:), public :: excludesLocal |
34 |
|
|
35 |
|
|
36 |
|
public :: SimulationSetup |
37 |
+ |
public :: getNlocal |
38 |
|
public :: setBox |
39 |
|
public :: getBox |
40 |
|
public :: setRcut |
370 |
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
371 |
|
|
372 |
|
end subroutine FreeSimGlobals |
373 |
+ |
|
374 |
+ |
pure function getNlocal() result(nlocal) |
375 |
+ |
integer :: nlocal |
376 |
+ |
nlocal = natoms |
377 |
+ |
end function getNlocal |
378 |
+ |
|
379 |
|
|
380 |
|
end module simulation |