16 |
|
#define __FORTRAN90 |
17 |
|
#include "fSimulation.h" |
18 |
|
|
19 |
< |
type (simtype), public :: thisSim |
19 |
> |
type (simtype), public, save :: thisSim |
20 |
|
|
21 |
|
logical, save :: simulation_setup_complete = .false. |
22 |
|
|
27 |
|
integer, allocatable, dimension(:), public :: excludesGlobal |
28 |
|
integer, allocatable, dimension(:), public :: molMembershipList |
29 |
|
|
30 |
< |
real(kind=dp), save :: rcut2 = 0.0_DP |
31 |
< |
real(kind=dp), save :: rcut6 = 0.0_DP |
32 |
< |
real(kind=dp), save :: rlist2 = 0.0_DP |
33 |
< |
real(kind=dp), public, dimension(3), save :: box |
34 |
< |
|
30 |
> |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
31 |
> |
logical, public, save :: boxIsOrthorhombic |
32 |
|
|
33 |
|
public :: SimulationSetup |
34 |
|
public :: getNlocal |
35 |
|
public :: setBox |
39 |
– |
public :: setBox_3d |
40 |
– |
public :: getBox |
41 |
– |
public :: setRcut |
42 |
– |
public :: getRcut |
43 |
– |
public :: getRlist |
44 |
– |
public :: getRrf |
45 |
– |
public :: getRt |
36 |
|
public :: getDielect |
37 |
|
public :: SimUsesPBC |
38 |
|
public :: SimUsesLJ |
39 |
+ |
public :: SimUsesCharges |
40 |
|
public :: SimUsesDipoles |
41 |
|
public :: SimUsesSticky |
42 |
|
public :: SimUsesRF |
45 |
|
public :: SimRequiresPrepairCalc |
46 |
|
public :: SimRequiresPostpairCalc |
47 |
|
public :: SimUsesDirectionalAtoms |
57 |
– |
|
58 |
– |
interface getBox |
59 |
– |
module procedure getBox_3d |
60 |
– |
module procedure getBox_1d |
61 |
– |
end interface |
48 |
|
|
63 |
– |
interface setBox |
64 |
– |
module procedure setBox_3d |
65 |
– |
module procedure setBox_1d |
66 |
– |
end interface |
67 |
– |
|
49 |
|
contains |
50 |
|
|
51 |
|
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
81 |
|
nGlobal = CnGlobal |
82 |
|
|
83 |
|
thisSim = setThisSim |
103 |
– |
rcut2 = thisSim%rcut * thisSim%rcut |
104 |
– |
rcut6 = rcut2 * rcut2 * rcut2 |
105 |
– |
rlist2 = thisSim%rlist * thisSim%rlist |
106 |
– |
box = thisSim%box |
84 |
|
|
85 |
|
nExcludes_Global = CnGlobalExcludes |
86 |
|
nExcludes_Local = CnLocalExcludes |
143 |
|
deallocate(c_idents_Row) |
144 |
|
endif |
145 |
|
|
146 |
< |
#else |
146 |
> |
#endif |
147 |
> |
|
148 |
> |
! We build the local atid's for both mpi and nonmpi |
149 |
|
do i = 1, nLocal |
150 |
|
|
151 |
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
152 |
|
atid(i) = me |
153 |
|
|
154 |
|
enddo |
176 |
– |
#endif |
155 |
|
|
156 |
|
|
157 |
|
|
158 |
+ |
|
159 |
|
do i = 1, nExcludes_Local |
160 |
|
excludesLocal(1,i) = CexcludesLocal(1,i) |
161 |
|
excludesLocal(2,i) = CexcludesLocal(2,i) |
173 |
|
|
174 |
|
end subroutine SimulationSetup |
175 |
|
|
176 |
< |
subroutine setBox_3d(new_box_size) |
177 |
< |
real(kind=dp), dimension(3) :: new_box_size |
176 |
> |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
177 |
> |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
178 |
> |
integer :: cBoxIsOrthorhombic |
179 |
|
integer :: smallest, status, i |
180 |
< |
|
181 |
< |
thisSim%box = new_box_size |
182 |
< |
box = thisSim%box |
183 |
< |
|
180 |
> |
|
181 |
> |
Hmat = cHmat |
182 |
> |
HmatInv = cHmatInv |
183 |
> |
if (cBoxIsOrthorhombic .eq. 0 ) then |
184 |
> |
boxIsOrthorhombic = .false. |
185 |
> |
else |
186 |
> |
boxIsOrthorhombic = .true. |
187 |
> |
endif |
188 |
> |
|
189 |
|
return |
190 |
< |
end subroutine setBox_3d |
206 |
< |
|
207 |
< |
subroutine setBox_1d(dim, new_box_size) |
208 |
< |
integer :: dim, status |
209 |
< |
real(kind=dp) :: new_box_size |
210 |
< |
thisSim%box(dim) = new_box_size |
211 |
< |
box(dim) = thisSim%box(dim) |
212 |
< |
end subroutine setBox_1d |
213 |
< |
|
214 |
< |
subroutine setRcut(new_rcut, status) |
215 |
< |
real(kind = dp) :: new_rcut |
216 |
< |
integer :: myStatus, status |
217 |
< |
thisSim%rcut = new_rcut |
218 |
< |
rcut2 = thisSim%rcut * thisSim%rcut |
219 |
< |
rcut6 = rcut2 * rcut2 * rcut2 |
220 |
< |
status = 0 |
221 |
< |
return |
222 |
< |
end subroutine setRcut |
190 |
> |
end subroutine setBox |
191 |
|
|
224 |
– |
function getBox_3d() result(thisBox) |
225 |
– |
real( kind = dp ), dimension(3) :: thisBox |
226 |
– |
thisBox = thisSim%box |
227 |
– |
end function getBox_3d |
228 |
– |
|
229 |
– |
function getBox_1d(dim) result(thisBox) |
230 |
– |
integer, intent(in) :: dim |
231 |
– |
real( kind = dp ) :: thisBox |
232 |
– |
|
233 |
– |
thisBox = thisSim%box(dim) |
234 |
– |
end function getBox_1d |
235 |
– |
|
236 |
– |
subroutine getRcut(thisrcut,rc2,rc6,status) |
237 |
– |
real( kind = dp ), intent(out) :: thisrcut |
238 |
– |
real( kind = dp ), intent(out), optional :: rc2 |
239 |
– |
real( kind = dp ), intent(out), optional :: rc6 |
240 |
– |
integer, optional :: status |
241 |
– |
|
242 |
– |
if (present(status)) status = 0 |
243 |
– |
|
244 |
– |
if (.not.simulation_setup_complete ) then |
245 |
– |
if (present(status)) status = -1 |
246 |
– |
return |
247 |
– |
end if |
248 |
– |
|
249 |
– |
thisrcut = thisSim%rcut |
250 |
– |
if(present(rc2)) rc2 = rcut2 |
251 |
– |
if(present(rc6)) rc6 = rcut6 |
252 |
– |
end subroutine getRcut |
253 |
– |
|
254 |
– |
subroutine getRlist(thisrlist,rl2,status) |
255 |
– |
real( kind = dp ), intent(out) :: thisrlist |
256 |
– |
real( kind = dp ), intent(out), optional :: rl2 |
257 |
– |
|
258 |
– |
integer, optional :: status |
259 |
– |
|
260 |
– |
if (present(status)) status = 0 |
261 |
– |
|
262 |
– |
if (.not.simulation_setup_complete ) then |
263 |
– |
if (present(status)) status = -1 |
264 |
– |
return |
265 |
– |
end if |
266 |
– |
|
267 |
– |
thisrlist = thisSim%rlist |
268 |
– |
if(present(rl2)) rl2 = rlist2 |
269 |
– |
end subroutine getRlist |
270 |
– |
|
271 |
– |
function getRrf() result(rrf) |
272 |
– |
real( kind = dp ) :: rrf |
273 |
– |
rrf = thisSim%rrf |
274 |
– |
write(*,*) 'getRrf = ', rrf, thisSim%rrf |
275 |
– |
end function getRrf |
276 |
– |
|
277 |
– |
function getRt() result(rt) |
278 |
– |
real( kind = dp ) :: rt |
279 |
– |
rt = thisSim%rt |
280 |
– |
end function getRt |
281 |
– |
|
192 |
|
function getDielect() result(dielect) |
193 |
|
real( kind = dp ) :: dielect |
194 |
|
dielect = thisSim%dielect |
209 |
|
doesit = thisSim%SIM_uses_sticky |
210 |
|
end function SimUsesSticky |
211 |
|
|
212 |
+ |
function SimUsesCharges() result(doesit) |
213 |
+ |
logical :: doesit |
214 |
+ |
doesit = thisSim%SIM_uses_charges |
215 |
+ |
end function SimUsesCharges |
216 |
+ |
|
217 |
|
function SimUsesDipoles() result(doesit) |
218 |
|
logical :: doesit |
219 |
|
doesit = thisSim%SIM_uses_dipoles |