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!! Fortran interface to C entry plug. |
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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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PRIVATE |
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#define __FORTRAN90 |
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#include "../headers/fsimulation.h" |
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#include "fSimulation.h" |
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type (simtype), public :: thisSim |
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!! Tag for MPI calculations |
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integer, allocatable, dimension(:) :: tag |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: tag_row |
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integer, allocatable, dimension(:) :: tag_column |
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#endif |
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logical :: setSim = .false. |
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!! WARNING: use_pbc hardcoded, fixme |
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logical :: setSim = .false. |
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integer,public :: natoms |
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!! array for saving previous positions for neighbor lists. |
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real( kind = dp ), allocatable,dimension(:,:),save :: q0 |
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public :: wrap |
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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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! public :: setRcut |
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interface wrap |
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module procedure wrap_1d |
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module procedure wrap_3d |
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end interface |
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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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contains |
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subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc) |
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integer, intent(in) :: nLRParticles |
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real(kind = dp ), intent(in), dimension(3) :: box |
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real(kind = dp ), intent(in) :: rlist |
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real(kind = dp ), intent(in) :: rcut |
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character( len = stringLen), intent(in) :: ensemble |
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character( len = stringLen), intent(in) :: mixingRule |
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logical, intent(in) :: use_pbc |
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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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if( setsim ) return ! simulation is already initialized |
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setSim = .true. |
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thisSim%nLRParticles = nLRParticles |
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thisSim%box = box |
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thisSim%rlist = rlist |
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thisSIm%rlistsq = rlist * rlist |
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thisSim%rcut = rcut |
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thisSim%rcutsq = rcut * rcut |
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thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
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thisSim%ensemble = ensemble |
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thisSim%mixingRule = mixingRule |
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thisSim%use_pbc = use_pbc |
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if (.not. allocated(q0)) then |
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allocate(q0(3,nLRParticles),stat=alloc_stat) |
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endif |
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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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function getNparticles() result(nparticles) |
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nparticles = thisSim%nLRparticles |
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end function getNparticles |
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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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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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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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thisBox = thisSim%box(dim) |
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end function getBox_dim |
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function wrap_1d(r,dim) result(this_wrap) |
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real( kind = DP ) :: r |
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real( kind = DP ) :: this_wrap |
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integer :: dim |
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if (use_pbc) then |
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! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
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this_wrap = r - thisSim%box(dim)*nint(r/thisSim%box(dim)) |
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else |
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this_wrap = r |
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endif |
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return |
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end function wrap_1d |
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function wrap_3d(r) result(this_wrap) |
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real( kind = dp ), dimension(3), intent(in) :: r |
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real( kind = dp ), dimension(3) :: this_wrap |
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if (this_sim%use_pbc) then |
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! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
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this_wrap = r - thisSim%box*nint(r/thisSim%box) |
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else |
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this_wrap = r |
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endif |
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end function wrap_3d |
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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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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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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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thisrlist = thisSim%rlist |
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if(present(rlist2)) rlist2 = thisSim%rlistsq |
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end subroutine getRlist |
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pure function getNlocal() result(nlocal) |
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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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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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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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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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function isEnsemble(this_ensemble) result(is_this_ensemble) |
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character(len = *) :: this_ensemble |
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logical :: is_this_enemble |
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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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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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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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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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pure function getStringLen() result (thislen) |
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integer :: thislen |
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thislen = string_len |
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end function setStringLen |
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end function getStringLen |
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end module simulation |
