| 25 |
|
integer, public, save :: nExcludes_Local = 0 |
| 26 |
|
integer, allocatable, dimension(:,:), public :: excludesLocal |
| 27 |
|
integer, allocatable, dimension(:), public :: excludesGlobal |
| 28 |
+ |
integer, allocatable, dimension(:), public :: molMembershipList |
| 29 |
|
|
| 30 |
|
real(kind=dp), save :: rcut2 = 0.0_DP |
| 31 |
|
real(kind=dp), save :: rcut6 = 0.0_DP |
| 68 |
|
contains |
| 69 |
|
|
| 70 |
|
subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
| 71 |
< |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 71 |
> |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, CmolMembership, & |
| 72 |
|
status) |
| 73 |
|
|
| 74 |
|
type (simtype) :: setThisSim |
| 79 |
|
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
| 80 |
|
integer :: CnGlobalExcludes |
| 81 |
|
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
| 82 |
+ |
integer, dimension(nComponents),intent(in) :: CmolMembership |
| 83 |
|
!! Result status, success = 0, status = -1 |
| 84 |
|
integer, intent(out) :: status |
| 85 |
|
integer :: i, me, thisStat, alloc_stat, myNode |
| 182 |
|
excludesGlobal(i) = CexcludesGlobal(i) |
| 183 |
|
enddo |
| 184 |
|
|
| 185 |
+ |
molMemberShipList = CmolMembership |
| 186 |
+ |
|
| 187 |
|
if (status == 0) simulation_setup_complete = .true. |
| 188 |
|
|
| 189 |
|
end subroutine SimulationSetup |
| 344 |
|
endif |
| 345 |
|
|
| 346 |
|
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 347 |
+ |
if (alloc_stat /= 0 ) then |
| 348 |
+ |
thisStat = -1 |
| 349 |
+ |
return |
| 350 |
+ |
endif |
| 351 |
+ |
|
| 352 |
+ |
allocate(molMembershipList(getNlocal()), stat=alloc_stat) |
| 353 |
|
if (alloc_stat /= 0 ) then |
| 354 |
|
thisStat = -1 |
| 355 |
|
return |
| 363 |
|
|
| 364 |
|
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 365 |
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 366 |
< |
|
| 366 |
> |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 367 |
|
end subroutine FreeSimGlobals |
| 368 |
|
|
| 369 |
|
pure function getNlocal() result(nlocal) |
