| 10 |
|
PRIVATE |
| 11 |
|
|
| 12 |
|
#define __FORTRAN90 |
| 13 |
< |
#include "../headers/fsimulation.h" |
| 13 |
> |
#include "fSimulation.h" |
| 14 |
|
|
| 15 |
|
type (simtype), public :: thisSim |
| 16 |
|
|
| 17 |
|
logical :: setSim = .false. |
| 18 |
|
|
| 19 |
+ |
integer,public :: natoms |
| 20 |
|
|
| 20 |
– |
public :: wrap |
| 21 |
|
public :: getBox |
| 22 |
|
public :: getRcut |
| 23 |
|
public :: getRlist |
| 27 |
|
public :: isPBC |
| 28 |
|
public :: getStringLen |
| 29 |
|
public :: returnMixingRules |
| 30 |
+ |
public :: doStress |
| 31 |
|
|
| 32 |
|
! public :: setRcut |
| 32 |
– |
|
| 33 |
– |
interface wrap |
| 34 |
– |
module procedure wrap_1d |
| 35 |
– |
module procedure wrap_3d |
| 36 |
– |
end interface |
| 37 |
– |
|
| 33 |
|
interface getBox |
| 34 |
|
module procedure getBox_3d |
| 35 |
|
module procedure getBox_dim |
| 78 |
|
thisBox = thisSim%box(dim) |
| 79 |
|
end function getBox_dim |
| 80 |
|
|
| 86 |
– |
|
| 87 |
– |
function wrap_1d(r,dim) result(this_wrap) |
| 88 |
– |
|
| 89 |
– |
|
| 90 |
– |
real( kind = DP ) :: r |
| 91 |
– |
real( kind = DP ) :: this_wrap |
| 92 |
– |
integer :: dim |
| 93 |
– |
|
| 94 |
– |
if (use_pbc) then |
| 95 |
– |
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
| 96 |
– |
this_wrap = r - thisSim%box(dim)*nint(r/thisSim%box(dim)) |
| 97 |
– |
else |
| 98 |
– |
this_wrap = r |
| 99 |
– |
endif |
| 100 |
– |
|
| 101 |
– |
return |
| 102 |
– |
end function wrap_1d |
| 103 |
– |
|
| 104 |
– |
function wrap_3d(r) result(this_wrap) |
| 105 |
– |
real( kind = dp ), dimension(3), intent(in) :: r |
| 106 |
– |
real( kind = dp ), dimension(3) :: this_wrap |
| 107 |
– |
|
| 108 |
– |
|
| 109 |
– |
if (this_sim%use_pbc) then |
| 110 |
– |
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
| 111 |
– |
this_wrap = r - thisSim%box*nint(r/thisSim%box) |
| 112 |
– |
else |
| 113 |
– |
this_wrap = r |
| 114 |
– |
endif |
| 115 |
– |
end function wrap_3d |
| 116 |
– |
|
| 81 |
|
|
| 82 |
|
|
| 83 |
|
subroutine getRcut(thisrcut,rcut2,rcut6,status) |
| 121 |
|
|
| 122 |
|
end subroutine getRlist |
| 123 |
|
|
| 124 |
< |
|
| 161 |
< |
|
| 124 |
> |
|
| 125 |
|
pure function getNlocal() result(nlocal) |
| 126 |
|
integer :: nlocal |
| 127 |
|
nlocal = thisSim%nLRparticles |
| 128 |
|
end function getNlocal |
| 129 |
|
|
| 130 |
+ |
function doStress() result(do_stress) |
| 131 |
+ |
logical :: do_stress |
| 132 |
+ |
do_stress = thisSim%do_stress |
| 133 |
+ |
end function doStress |
| 134 |
|
|
| 135 |
|
function isEnsemble(this_ensemble) result(is_this_ensemble) |
| 136 |
|
character(len = *) :: this_ensemble |
| 137 |
< |
logical :: is_this_enemble |
| 137 |
> |
logical :: is_this_ensemble |
| 138 |
|
is_this_ensemble = .false. |
| 139 |
|
if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
| 140 |
|
end function isEnsemble |
| 141 |
< |
|
| 141 |
> |
|
| 142 |
|
function returnEnsemble() result(thisEnsemble) |
| 143 |
|
character (len = len(thisSim%ensemble)) :: thisEnsemble |
| 144 |
|
thisEnsemble = thisSim%ensemble |
| 158 |
|
pure function getStringLen() result (thislen) |
| 159 |
|
integer :: thislen |
| 160 |
|
thislen = string_len |
| 161 |
< |
end function setStringLen |
| 161 |
> |
end function getStringLen |
| 162 |
|
|
| 163 |
|
end module simulation |
