545 |
|
|
546 |
|
|
547 |
|
end module simulation |
548 |
+ |
|
549 |
+ |
|
550 |
+ |
subroutine setFortranSim(setThisSim, CnGlobal, CnLocal, c_idents, & |
551 |
+ |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
552 |
+ |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
553 |
+ |
status) |
554 |
+ |
use definitions, ONLY : dp |
555 |
+ |
use simulation |
556 |
+ |
|
557 |
+ |
type (simtype) :: setThisSim |
558 |
+ |
integer, intent(inout) :: CnGlobal, CnLocal |
559 |
+ |
integer, dimension(CnLocal),intent(inout) :: c_idents |
560 |
+ |
|
561 |
+ |
integer :: CnLocalExcludes |
562 |
+ |
integer, dimension(2,CnLocalExcludes), intent(inout) :: CexcludesLocal |
563 |
+ |
integer :: CnGlobalExcludes |
564 |
+ |
integer, dimension(CnGlobalExcludes), intent(inout) :: CexcludesGlobal |
565 |
+ |
integer, dimension(CnGlobal),intent(inout) :: CmolMembership |
566 |
+ |
!! Result status, success = 0, status = -1 |
567 |
+ |
integer, intent(inout) :: status |
568 |
+ |
|
569 |
+ |
!! mass factors used for molecular cutoffs |
570 |
+ |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
571 |
+ |
integer, intent(in):: CnGroups |
572 |
+ |
integer, dimension(CnGlobal), intent(inout):: CglobalGroupMembership |
573 |
+ |
integer :: status |
574 |
+ |
|
575 |
+ |
call SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
576 |
+ |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
577 |
+ |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
578 |
+ |
status) |
579 |
+ |
end subroutine setFortranSim |
580 |
+ |
|
581 |
+ |
subroutine setFortranBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
582 |
+ |
use simulation, only : setBox |
583 |
+ |
use definitions, ONLY : dp |
584 |
+ |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
585 |
+ |
integer :: cBoxIsOrthorhombic |
586 |
+ |
|
587 |
+ |
call setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
588 |
+ |
|
589 |
+ |
end subroutine setFortranBox |