1 |
!! Fortran interface to C entry plug. |
2 |
|
3 |
module simulation |
4 |
use definitions |
5 |
use neighborLists |
6 |
use force_globals |
7 |
use vector_class |
8 |
use atype_module |
9 |
#ifdef IS_MPI |
10 |
use mpiSimulation |
11 |
#endif |
12 |
|
13 |
implicit none |
14 |
PRIVATE |
15 |
|
16 |
#define __FORTRAN90 |
17 |
#include "fSimulation.h" |
18 |
|
19 |
type (simtype), public :: thisSim |
20 |
|
21 |
logical, save :: simulation_setup_complete = .false. |
22 |
|
23 |
integer, public, save :: nLocal, nGlobal |
24 |
integer, public, save :: nExcludes_Global = 0 |
25 |
integer, public, save :: nExcludes_Local = 0 |
26 |
integer, allocatable, dimension(:,:), public :: excludesLocal |
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 |
|
35 |
|
36 |
public :: SimulationSetup |
37 |
public :: getNlocal |
38 |
public :: setBox |
39 |
public :: setBox_3d |
40 |
public :: getBox |
41 |
public :: setRcut |
42 |
public :: getRcut |
43 |
public :: getRlist |
44 |
public :: getRrf |
45 |
public :: getRt |
46 |
public :: getDielect |
47 |
public :: SimUsesPBC |
48 |
public :: SimUsesLJ |
49 |
public :: SimUsesDipoles |
50 |
public :: SimUsesSticky |
51 |
public :: SimUsesRF |
52 |
public :: SimUsesGB |
53 |
public :: SimUsesEAM |
54 |
public :: SimRequiresPrepairCalc |
55 |
public :: SimRequiresPostpairCalc |
56 |
public :: SimUsesDirectionalAtoms |
57 |
|
58 |
interface getBox |
59 |
module procedure getBox_3d |
60 |
module procedure getBox_1d |
61 |
end interface |
62 |
|
63 |
interface setBox |
64 |
module procedure setBox_3d |
65 |
module procedure setBox_1d |
66 |
end interface |
67 |
|
68 |
contains |
69 |
|
70 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
71 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
72 |
CmolMembership, & |
73 |
status) |
74 |
|
75 |
type (simtype) :: setThisSim |
76 |
integer, intent(inout) :: CnGlobal, CnLocal |
77 |
integer, dimension(CnLocal),intent(inout) :: c_idents |
78 |
|
79 |
integer :: CnLocalExcludes |
80 |
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
81 |
integer :: CnGlobalExcludes |
82 |
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
83 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
84 |
!! Result status, success = 0, status = -1 |
85 |
integer, intent(out) :: status |
86 |
integer :: i, me, thisStat, alloc_stat, myNode |
87 |
#ifdef IS_MPI |
88 |
integer, allocatable, dimension(:) :: c_idents_Row |
89 |
integer, allocatable, dimension(:) :: c_idents_Col |
90 |
integer :: nrow |
91 |
integer :: ncol |
92 |
#endif |
93 |
|
94 |
simulation_setup_complete = .false. |
95 |
status = 0 |
96 |
|
97 |
! copy C struct into fortran type |
98 |
|
99 |
nLocal = CnLocal |
100 |
nGlobal = CnGlobal |
101 |
|
102 |
thisSim = setThisSim |
103 |
rcut2 = thisSim%rcut * thisSim%rcut |
104 |
rcut6 = rcut2 * rcut2 * rcut2 |
105 |
rlist2 = thisSim%rlist * thisSim%rlist |
106 |
box = thisSim%box |
107 |
|
108 |
nExcludes_Global = CnGlobalExcludes |
109 |
nExcludes_Local = CnLocalExcludes |
110 |
|
111 |
call InitializeForceGlobals(nLocal, thisStat) |
112 |
if (thisStat /= 0) then |
113 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
114 |
status = -1 |
115 |
return |
116 |
endif |
117 |
|
118 |
call InitializeSimGlobals(thisStat) |
119 |
if (thisStat /= 0) then |
120 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
121 |
status = -1 |
122 |
return |
123 |
endif |
124 |
|
125 |
#ifdef IS_MPI |
126 |
! We can only set up forces if mpiSimulation has been setup. |
127 |
if (.not. isMPISimSet()) then |
128 |
write(default_error,*) "MPI is not set" |
129 |
status = -1 |
130 |
return |
131 |
endif |
132 |
nrow = getNrow(plan_row) |
133 |
ncol = getNcol(plan_col) |
134 |
mynode = getMyNode() |
135 |
|
136 |
allocate(c_idents_Row(nrow),stat=alloc_stat) |
137 |
if (alloc_stat /= 0 ) then |
138 |
status = -1 |
139 |
return |
140 |
endif |
141 |
|
142 |
allocate(c_idents_Col(ncol),stat=alloc_stat) |
143 |
if (alloc_stat /= 0 ) then |
144 |
status = -1 |
145 |
return |
146 |
endif |
147 |
|
148 |
call gather(c_idents, c_idents_Row, plan_row) |
149 |
call gather(c_idents, c_idents_Col, plan_col) |
150 |
|
151 |
do i = 1, nrow |
152 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
153 |
atid_Row(i) = me |
154 |
enddo |
155 |
|
156 |
do i = 1, ncol |
157 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
158 |
atid_Col(i) = me |
159 |
enddo |
160 |
|
161 |
!! free temporary ident arrays |
162 |
if (allocated(c_idents_Col)) then |
163 |
deallocate(c_idents_Col) |
164 |
end if |
165 |
if (allocated(c_idents_Row)) then |
166 |
deallocate(c_idents_Row) |
167 |
endif |
168 |
|
169 |
#else |
170 |
do i = 1, nLocal |
171 |
|
172 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
173 |
atid(i) = me |
174 |
|
175 |
enddo |
176 |
#endif |
177 |
|
178 |
|
179 |
|
180 |
do i = 1, nExcludes_Local |
181 |
excludesLocal(1,i) = CexcludesLocal(1,i) |
182 |
excludesLocal(2,i) = CexcludesLocal(2,i) |
183 |
enddo |
184 |
|
185 |
do i = 1, nExcludes_Global |
186 |
excludesGlobal(i) = CexcludesGlobal(i) |
187 |
enddo |
188 |
|
189 |
do i = 1, nGlobal |
190 |
molMemberShipList(i) = CmolMembership(i) |
191 |
enddo |
192 |
|
193 |
if (status == 0) simulation_setup_complete = .true. |
194 |
|
195 |
end subroutine SimulationSetup |
196 |
|
197 |
subroutine setBox_3d(new_box_size) |
198 |
real(kind=dp), dimension(3) :: new_box_size |
199 |
integer :: smallest, status, i |
200 |
|
201 |
thisSim%box = new_box_size |
202 |
box = thisSim%box |
203 |
|
204 |
return |
205 |
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 |
223 |
|
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 |
|
282 |
function getDielect() result(dielect) |
283 |
real( kind = dp ) :: dielect |
284 |
dielect = thisSim%dielect |
285 |
end function getDielect |
286 |
|
287 |
function SimUsesPBC() result(doesit) |
288 |
logical :: doesit |
289 |
doesit = thisSim%SIM_uses_PBC |
290 |
end function SimUsesPBC |
291 |
|
292 |
function SimUsesLJ() result(doesit) |
293 |
logical :: doesit |
294 |
doesit = thisSim%SIM_uses_LJ |
295 |
end function SimUsesLJ |
296 |
|
297 |
function SimUsesSticky() result(doesit) |
298 |
logical :: doesit |
299 |
doesit = thisSim%SIM_uses_sticky |
300 |
end function SimUsesSticky |
301 |
|
302 |
function SimUsesDipoles() result(doesit) |
303 |
logical :: doesit |
304 |
doesit = thisSim%SIM_uses_dipoles |
305 |
end function SimUsesDipoles |
306 |
|
307 |
function SimUsesRF() result(doesit) |
308 |
logical :: doesit |
309 |
doesit = thisSim%SIM_uses_RF |
310 |
end function SimUsesRF |
311 |
|
312 |
function SimUsesGB() result(doesit) |
313 |
logical :: doesit |
314 |
doesit = thisSim%SIM_uses_GB |
315 |
end function SimUsesGB |
316 |
|
317 |
function SimUsesEAM() result(doesit) |
318 |
logical :: doesit |
319 |
doesit = thisSim%SIM_uses_EAM |
320 |
end function SimUsesEAM |
321 |
|
322 |
function SimUsesDirectionalAtoms() result(doesit) |
323 |
logical :: doesit |
324 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
325 |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
326 |
end function SimUsesDirectionalAtoms |
327 |
|
328 |
function SimRequiresPrepairCalc() result(doesit) |
329 |
logical :: doesit |
330 |
doesit = thisSim%SIM_uses_EAM |
331 |
end function SimRequiresPrepairCalc |
332 |
|
333 |
function SimRequiresPostpairCalc() result(doesit) |
334 |
logical :: doesit |
335 |
doesit = thisSim%SIM_uses_RF |
336 |
end function SimRequiresPostpairCalc |
337 |
|
338 |
subroutine InitializeSimGlobals(thisStat) |
339 |
integer, intent(out) :: thisStat |
340 |
integer :: alloc_stat |
341 |
|
342 |
thisStat = 0 |
343 |
|
344 |
call FreeSimGlobals() |
345 |
|
346 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
347 |
if (alloc_stat /= 0 ) then |
348 |
thisStat = -1 |
349 |
return |
350 |
endif |
351 |
|
352 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
353 |
if (alloc_stat /= 0 ) then |
354 |
thisStat = -1 |
355 |
return |
356 |
endif |
357 |
|
358 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
359 |
if (alloc_stat /= 0 ) then |
360 |
thisStat = -1 |
361 |
return |
362 |
endif |
363 |
|
364 |
end subroutine InitializeSimGlobals |
365 |
|
366 |
subroutine FreeSimGlobals() |
367 |
|
368 |
!We free in the opposite order in which we allocate in. |
369 |
|
370 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
371 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
372 |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
373 |
|
374 |
end subroutine FreeSimGlobals |
375 |
|
376 |
pure function getNlocal() result(n) |
377 |
integer :: n |
378 |
n = nLocal |
379 |
end function getNlocal |
380 |
|
381 |
|
382 |
end module simulation |