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!! Fortran interface to C entry plug. |
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|
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module simulation |
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use definitions, ONLY :dp |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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|
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implicit none |
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PRIVATE |
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|
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#define __FORTRAN90 |
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#include "fSimulation.h" |
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|
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type (simtype), public :: thisSim |
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|
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logical :: setSim = .false. |
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|
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integer,public :: natoms |
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|
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public :: getBox |
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public :: getRcut |
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public :: getRlist |
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public :: getRrf |
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public :: getRt |
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public :: getNlocal |
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public :: setSimulation |
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public :: isEnsemble |
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public :: isPBC |
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public :: getStringLen |
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public :: returnMixingRules |
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public :: doStress |
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|
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! public :: setRcut |
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interface getBox |
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module procedure getBox_3d |
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module procedure getBox_dim |
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end interface |
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|
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contains |
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|
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subroutine setSimulation(setThisSim,error) |
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type (simtype) :: setThisSim |
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integer :: error |
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integer :: alloc_stat |
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|
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error = 0 |
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setSim = .true. |
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! copy C struct into fortran type |
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thisSim = setThisSim |
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end subroutine setSimulation |
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|
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function getNparticles() result(nparticles) |
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integer :: nparticles |
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nparticles = thisSim%nLRparticles |
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end function getNparticles |
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|
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subroutine change_box_size(new_box_size) |
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real(kind=dp), dimension(3) :: new_box_size |
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thisSim%box = new_box_size |
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end subroutine change_box_size |
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|
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function getBox_3d() result(thisBox) |
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real( kind = dp ), dimension(3) :: thisBox |
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thisBox = thisSim%box |
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end function getBox_3d |
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|
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function getBox_dim(dim) result(thisBox) |
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integer, intent(in) :: dim |
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real( kind = dp ) :: thisBox |
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|
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thisBox = thisSim%box(dim) |
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end function getBox_dim |
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|
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subroutine getRcut(thisrcut,rcut2,rcut6,status) |
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real( kind = dp ), intent(out) :: thisrcut |
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real( kind = dp ), intent(out), optional :: rcut2 |
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real( kind = dp ), intent(out), optional :: rcut6 |
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integer, optional :: status |
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|
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if (present(status)) status = 0 |
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|
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if (.not.setSim ) then |
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if (present(status)) status = -1 |
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return |
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end if |
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|
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thisrcut = thisSim%rcut |
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if(present(rcut2)) rcut2 = thisSim%rcutsq |
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if(present(rcut6)) rcut6 = thisSim%rcut6 |
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end subroutine getRcut |
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|
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subroutine getRlist(thisrlist,rlist2,status) |
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real( kind = dp ), intent(out) :: thisrlist |
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real( kind = dp ), intent(out), optional :: rlist2 |
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|
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integer, optional :: status |
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|
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if (present(status)) status = 0 |
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|
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if (.not.setSim ) then |
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if (present(status)) status = -1 |
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return |
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end if |
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|
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thisrlist = thisSim%rlist |
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if(present(rlist2)) rlist2 = thisSim%rlistsq |
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end subroutine getRlist |
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|
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function getRrf() result(rrf) |
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real( kind = dp ) :: rrf |
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rrf = thisSim%rrf |
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end function getRrf |
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|
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function getRt() result(rt) |
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real( kind = dp ) :: rt |
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rt = thisSim%rt |
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end function getRt |
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|
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pure function getNlocal() result(nlocal) |
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integer :: nlocal |
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nlocal = thisSim%nLRparticles |
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end function getNlocal |
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|
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function doStress() result(do_stress) |
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logical :: do_stress |
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do_stress = thisSim%do_stress |
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end function doStress |
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|
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function isEnsemble(this_ensemble) result(is_this_ensemble) |
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character(len = *) :: this_ensemble |
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logical :: is_this_ensemble |
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is_this_ensemble = .false. |
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if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
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end function isEnsemble |
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|
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function returnEnsemble() result(thisEnsemble) |
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character (len = len(thisSim%ensemble)) :: thisEnsemble |
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thisEnsemble = thisSim%ensemble |
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end function returnEnsemble |
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|
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function returnMixingRules() result(thisMixingRule) |
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character (len = len(thisSim%ensemble)) :: thisMixingRule |
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thisMixingRule = thisSim%MixingRule |
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end function returnMixingRules |
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|
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function isPBC() result(PBCset) |
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logical :: PBCset |
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PBCset = .false. |
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if (thisSim%use_pbc) PBCset = .true. |
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end function isPBC |
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|
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pure function getStringLen() result (thislen) |
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integer :: thislen |
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thislen = string_len |
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end function getStringLen |
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|
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end module simulation |
