| 21 |
|
public :: getBox |
| 22 |
|
public :: getRcut |
| 23 |
|
public :: getRlist |
| 24 |
+ |
public :: getRrf |
| 25 |
+ |
public :: getRt |
| 26 |
|
public :: getNlocal |
| 27 |
|
public :: setSimulation |
| 28 |
|
public :: isEnsemble |
| 37 |
|
module procedure getBox_dim |
| 38 |
|
end interface |
| 39 |
|
|
| 38 |
– |
|
| 39 |
– |
|
| 40 |
– |
|
| 40 |
|
contains |
| 41 |
|
|
| 42 |
|
subroutine setSimulation(setThisSim,error) |
| 46 |
|
|
| 47 |
|
error = 0 |
| 48 |
|
setSim = .true. |
| 49 |
< |
|
| 51 |
< |
! copy C struct into fortran type |
| 49 |
> |
! copy C struct into fortran type |
| 50 |
|
thisSim = setThisSim |
| 51 |
|
end subroutine setSimulation |
| 52 |
|
|
| 55 |
|
nparticles = thisSim%nLRparticles |
| 56 |
|
end function getNparticles |
| 57 |
|
|
| 60 |
– |
|
| 58 |
|
subroutine change_box_size(new_box_size) |
| 59 |
|
real(kind=dp), dimension(3) :: new_box_size |
| 63 |
– |
|
| 60 |
|
thisSim%box = new_box_size |
| 65 |
– |
|
| 61 |
|
end subroutine change_box_size |
| 62 |
|
|
| 68 |
– |
|
| 63 |
|
function getBox_3d() result(thisBox) |
| 64 |
|
real( kind = dp ), dimension(3) :: thisBox |
| 65 |
|
thisBox = thisSim%box |
| 68 |
|
function getBox_dim(dim) result(thisBox) |
| 69 |
|
integer, intent(in) :: dim |
| 70 |
|
real( kind = dp ) :: thisBox |
| 71 |
< |
|
| 71 |
> |
|
| 72 |
|
thisBox = thisSim%box(dim) |
| 73 |
|
end function getBox_dim |
| 74 |
< |
|
| 81 |
< |
|
| 82 |
< |
|
| 74 |
> |
|
| 75 |
|
subroutine getRcut(thisrcut,rcut2,rcut6,status) |
| 76 |
|
real( kind = dp ), intent(out) :: thisrcut |
| 77 |
|
real( kind = dp ), intent(out), optional :: rcut2 |
| 88 |
|
thisrcut = thisSim%rcut |
| 89 |
|
if(present(rcut2)) rcut2 = thisSim%rcutsq |
| 90 |
|
if(present(rcut6)) rcut6 = thisSim%rcut6 |
| 99 |
– |
|
| 91 |
|
end subroutine getRcut |
| 92 |
|
|
| 102 |
– |
|
| 103 |
– |
|
| 104 |
– |
|
| 93 |
|
subroutine getRlist(thisrlist,rlist2,status) |
| 94 |
|
real( kind = dp ), intent(out) :: thisrlist |
| 95 |
|
real( kind = dp ), intent(out), optional :: rlist2 |
| 105 |
|
|
| 106 |
|
thisrlist = thisSim%rlist |
| 107 |
|
if(present(rlist2)) rlist2 = thisSim%rlistsq |
| 120 |
– |
|
| 121 |
– |
|
| 108 |
|
end subroutine getRlist |
| 109 |
+ |
|
| 110 |
+ |
function getRrf() result(rrf) |
| 111 |
+ |
real( kind = dp ) :: rrf |
| 112 |
+ |
rrf = thisSim%rrf |
| 113 |
+ |
end function getRrf |
| 114 |
|
|
| 115 |
< |
|
| 116 |
< |
pure function getNlocal() result(nlocal) |
| 115 |
> |
function getRt() result(rt) |
| 116 |
> |
real( kind = dp ) :: rt |
| 117 |
> |
rt = thisSim%rt |
| 118 |
> |
end function getRt |
| 119 |
> |
|
| 120 |
> |
pure function getNlocal() result(nlocal) |
| 121 |
|
integer :: nlocal |
| 122 |
|
nlocal = thisSim%nLRparticles |
| 123 |
|
end function getNlocal |
| 124 |
< |
|
| 124 |
> |
|
| 125 |
|
function doStress() result(do_stress) |
| 126 |
|
logical :: do_stress |
| 127 |
|
do_stress = thisSim%do_stress |
| 128 |
|
end function doStress |
| 129 |
< |
|
| 129 |
> |
|
| 130 |
|
function isEnsemble(this_ensemble) result(is_this_ensemble) |
| 131 |
|
character(len = *) :: this_ensemble |
| 132 |
|
logical :: is_this_ensemble |
| 138 |
|
character (len = len(thisSim%ensemble)) :: thisEnsemble |
| 139 |
|
thisEnsemble = thisSim%ensemble |
| 140 |
|
end function returnEnsemble |
| 141 |
< |
|
| 141 |
> |
|
| 142 |
|
function returnMixingRules() result(thisMixingRule) |
| 143 |
|
character (len = len(thisSim%ensemble)) :: thisMixingRule |
| 144 |
|
thisMixingRule = thisSim%MixingRule |
| 145 |
|
end function returnMixingRules |
| 146 |
< |
|
| 146 |
> |
|
| 147 |
|
function isPBC() result(PBCset) |
| 148 |
|
logical :: PBCset |
| 149 |
|
PBCset = .false. |
| 150 |
|
if (thisSim%use_pbc) PBCset = .true. |
| 151 |
|
end function isPBC |
| 152 |
< |
|
| 152 |
> |
|
| 153 |
|
pure function getStringLen() result (thislen) |
| 154 |
|
integer :: thislen |
| 155 |
|
thislen = string_len |
| 156 |
|
end function getStringLen |
| 157 |
< |
|
| 157 |
> |
|
| 158 |
|
end module simulation |
