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 |