603 |
|
integer :: n |
604 |
|
n = nLocal |
605 |
|
end function getNlocal |
606 |
– |
|
606 |
|
|
607 |
|
end module simulation |
609 |
– |
|
610 |
– |
|
611 |
– |
subroutine setFortranSim(setThisSim, CnGlobal, CnLocal, c_idents, & |
612 |
– |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
613 |
– |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
614 |
– |
status) |
615 |
– |
use definitions, ONLY : dp |
616 |
– |
use simulation |
617 |
– |
|
618 |
– |
type (simtype) :: setThisSim |
619 |
– |
integer, intent(inout) :: CnGlobal, CnLocal |
620 |
– |
integer, dimension(CnLocal),intent(inout) :: c_idents |
621 |
– |
|
622 |
– |
integer :: CnLocalExcludes |
623 |
– |
integer, dimension(2,CnLocalExcludes), intent(inout) :: CexcludesLocal |
624 |
– |
integer :: CnGlobalExcludes |
625 |
– |
integer, dimension(CnGlobalExcludes), intent(inout) :: CexcludesGlobal |
626 |
– |
integer, dimension(CnGlobal),intent(inout) :: CmolMembership |
627 |
– |
!! Result status, success = 0, status = -1 |
628 |
– |
integer, intent(inout) :: status |
629 |
– |
|
630 |
– |
!! mass factors used for molecular cutoffs |
631 |
– |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
632 |
– |
integer, intent(in):: CnGroups |
633 |
– |
integer, dimension(CnGlobal), intent(inout):: CglobalGroupMembership |
634 |
– |
|
635 |
– |
call SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
636 |
– |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
637 |
– |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
638 |
– |
status) |
639 |
– |
end subroutine setFortranSim |
640 |
– |
|
641 |
– |
subroutine setFortranBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
642 |
– |
use simulation, only : setBox |
643 |
– |
use definitions, ONLY : dp |
644 |
– |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
645 |
– |
integer :: cBoxIsOrthorhombic |
646 |
– |
|
647 |
– |
call setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
648 |
– |
|
649 |
– |
end subroutine setFortranBox |