| 1 |
gezelter |
264 |
subroutine setFortranSim(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 2 |
gezelter |
1286 |
CnExcludes, Cexcludes, CnOneTwo, ConeTwo, CnOneThree, ConeThree, & |
| 3 |
|
|
CnOneFour, ConeFour, CmolMembership, Cmfact, CnGroups, & |
| 4 |
|
|
CglobalGroupMembership, status) |
| 5 |
gezelter |
962 |
use definitions |
| 6 |
gezelter |
264 |
use simulation |
| 7 |
gezelter |
507 |
|
| 8 |
gezelter |
264 |
type (simtype) :: setThisSim |
| 9 |
|
|
integer, intent(inout) :: CnGlobal, CnLocal |
| 10 |
|
|
integer, dimension(CnLocal),intent(inout) :: c_idents |
| 11 |
gezelter |
507 |
|
| 12 |
gezelter |
1286 |
integer :: CnExcludes |
| 13 |
|
|
integer, dimension(2,CnExcludes), intent(inout) :: Cexcludes |
| 14 |
|
|
|
| 15 |
|
|
integer :: CnOneTwo |
| 16 |
|
|
integer, dimension(2,CnOneTwo), intent(inout) :: ConeTwo |
| 17 |
|
|
|
| 18 |
|
|
integer :: CnOneThree |
| 19 |
|
|
integer, dimension(2,CnOneThree), intent(inout) :: ConeThree |
| 20 |
|
|
|
| 21 |
|
|
integer :: CnOneFour |
| 22 |
|
|
integer, dimension(2,CnOneFour), intent(inout) :: ConeFour |
| 23 |
|
|
|
| 24 |
gezelter |
264 |
integer, dimension(CnGlobal),intent(inout) :: CmolMembership |
| 25 |
|
|
!! Result status, success = 0, status = -1 |
| 26 |
|
|
integer, intent(inout) :: status |
| 27 |
gezelter |
507 |
|
| 28 |
gezelter |
264 |
!! mass factors used for molecular cutoffs |
| 29 |
|
|
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
| 30 |
|
|
integer, intent(in):: CnGroups |
| 31 |
|
|
integer, dimension(CnGlobal), intent(inout):: CglobalGroupMembership |
| 32 |
gezelter |
507 |
|
| 33 |
gezelter |
264 |
call SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 34 |
gezelter |
1286 |
CnExcludes, Cexcludes, CnOneTwo, ConeTwo, CnOneThree, ConeThree, & |
| 35 |
|
|
CnOneFour, ConeFour, CmolMembership, Cmfact, CnGroups, & |
| 36 |
|
|
CglobalGroupMembership, status) |
| 37 |
|
|
|
| 38 |
gezelter |
264 |
end subroutine setFortranSim |
| 39 |
|
|
|
| 40 |
|
|
subroutine setFortranBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 41 |
|
|
use simulation, only : setBox |
| 42 |
gezelter |
962 |
use definitions |
| 43 |
gezelter |
264 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 44 |
|
|
integer :: cBoxIsOrthorhombic |
| 45 |
gezelter |
507 |
|
| 46 |
gezelter |
264 |
call setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 47 |
gezelter |
507 |
|
| 48 |
gezelter |
264 |
end subroutine setFortranBox |
