| 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 |
