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 |
use switcheroo |
10 |
#ifdef IS_MPI |
11 |
use mpiSimulation |
12 |
#endif |
13 |
|
14 |
implicit none |
15 |
PRIVATE |
16 |
|
17 |
#define __FORTRAN90 |
18 |
#include "brains/fSimulation.h" |
19 |
#include "UseTheForce/fSwitchingFunction.h" |
20 |
|
21 |
type (simtype), public, save :: thisSim |
22 |
|
23 |
logical, save :: simulation_setup_complete = .false. |
24 |
|
25 |
integer, public, save :: nLocal, nGlobal |
26 |
integer, public, save :: nGroups, nGroupGlobal |
27 |
integer, public, save :: nExcludes_Global = 0 |
28 |
integer, public, save :: nExcludes_Local = 0 |
29 |
integer, allocatable, dimension(:,:), public :: excludesLocal |
30 |
integer, allocatable, dimension(:), public :: excludesGlobal |
31 |
integer, allocatable, dimension(:), public :: molMembershipList |
32 |
integer, allocatable, dimension(:), public :: groupListRow |
33 |
integer, allocatable, dimension(:), public :: groupStartRow |
34 |
integer, allocatable, dimension(:), public :: groupListCol |
35 |
integer, allocatable, dimension(:), public :: groupStartCol |
36 |
integer, allocatable, dimension(:), public :: groupListLocal |
37 |
integer, allocatable, dimension(:), public :: groupStartLocal |
38 |
integer, allocatable, dimension(:), public :: nSkipsForAtom |
39 |
integer, allocatable, dimension(:,:), public :: skipsForAtom |
40 |
real(kind=dp), allocatable, dimension(:), public :: mfactRow |
41 |
real(kind=dp), allocatable, dimension(:), public :: mfactCol |
42 |
real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
43 |
|
44 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
45 |
logical, public, save :: boxIsOrthorhombic |
46 |
|
47 |
public :: SimulationSetup |
48 |
public :: getNlocal |
49 |
public :: setBox |
50 |
public :: getDielect |
51 |
public :: SimUsesPBC |
52 |
|
53 |
public :: SimUsesDirectionalAtoms |
54 |
public :: SimUsesLennardJones |
55 |
public :: SimUsesElectrostatics |
56 |
public :: SimUsesCharges |
57 |
public :: SimUsesDipoles |
58 |
public :: SimUsesSticky |
59 |
public :: SimUsesGayBerne |
60 |
public :: SimUsesEAM |
61 |
public :: SimUsesShapes |
62 |
public :: SimUsesFLARB |
63 |
public :: SimUsesRF |
64 |
public :: SimRequiresPrepairCalc |
65 |
public :: SimRequiresPostpairCalc |
66 |
|
67 |
|
68 |
contains |
69 |
|
70 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
71 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
72 |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
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, j, me, thisStat, alloc_stat, myNode, id1, id2 |
87 |
integer :: ia |
88 |
|
89 |
!! mass factors used for molecular cutoffs |
90 |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
91 |
integer, intent(in):: CnGroups |
92 |
integer, dimension(CnGlobal), intent(in):: CglobalGroupMembership |
93 |
integer :: maxSkipsForAtom, glPointer |
94 |
|
95 |
#ifdef IS_MPI |
96 |
integer, allocatable, dimension(:) :: c_idents_Row |
97 |
integer, allocatable, dimension(:) :: c_idents_Col |
98 |
integer :: nAtomsInRow, nGroupsInRow, aid |
99 |
integer :: nAtomsInCol, nGroupsInCol, gid |
100 |
#endif |
101 |
|
102 |
simulation_setup_complete = .false. |
103 |
status = 0 |
104 |
|
105 |
! copy C struct into fortran type |
106 |
|
107 |
nLocal = CnLocal |
108 |
nGlobal = CnGlobal |
109 |
nGroups = CnGroups |
110 |
|
111 |
thisSim = setThisSim |
112 |
|
113 |
nExcludes_Global = CnGlobalExcludes |
114 |
nExcludes_Local = CnLocalExcludes |
115 |
|
116 |
call InitializeForceGlobals(nLocal, thisStat) |
117 |
if (thisStat /= 0) then |
118 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
119 |
status = -1 |
120 |
return |
121 |
endif |
122 |
|
123 |
call InitializeSimGlobals(thisStat) |
124 |
if (thisStat /= 0) then |
125 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
126 |
status = -1 |
127 |
return |
128 |
endif |
129 |
|
130 |
#ifdef IS_MPI |
131 |
! We can only set up forces if mpiSimulation has been setup. |
132 |
if (.not. isMPISimSet()) then |
133 |
write(default_error,*) "MPI is not set" |
134 |
status = -1 |
135 |
return |
136 |
endif |
137 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
138 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
139 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
140 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
141 |
mynode = getMyNode() |
142 |
|
143 |
allocate(c_idents_Row(nAtomsInRow),stat=alloc_stat) |
144 |
if (alloc_stat /= 0 ) then |
145 |
status = -1 |
146 |
return |
147 |
endif |
148 |
|
149 |
allocate(c_idents_Col(nAtomsInCol),stat=alloc_stat) |
150 |
if (alloc_stat /= 0 ) then |
151 |
status = -1 |
152 |
return |
153 |
endif |
154 |
|
155 |
call gather(c_idents, c_idents_Row, plan_atom_row) |
156 |
call gather(c_idents, c_idents_Col, plan_atom_col) |
157 |
|
158 |
do i = 1, nAtomsInRow |
159 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
160 |
atid_Row(i) = me |
161 |
enddo |
162 |
|
163 |
do i = 1, nAtomsInCol |
164 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
165 |
atid_Col(i) = me |
166 |
enddo |
167 |
|
168 |
!! free temporary ident arrays |
169 |
if (allocated(c_idents_Col)) then |
170 |
deallocate(c_idents_Col) |
171 |
end if |
172 |
if (allocated(c_idents_Row)) then |
173 |
deallocate(c_idents_Row) |
174 |
endif |
175 |
|
176 |
#endif |
177 |
|
178 |
#ifdef IS_MPI |
179 |
allocate(groupStartRow(nGroupsInRow+1),stat=alloc_stat) |
180 |
if (alloc_stat /= 0 ) then |
181 |
status = -1 |
182 |
return |
183 |
endif |
184 |
allocate(groupStartCol(nGroupsInCol+1),stat=alloc_stat) |
185 |
if (alloc_stat /= 0 ) then |
186 |
status = -1 |
187 |
return |
188 |
endif |
189 |
allocate(groupListRow(nAtomsInRow),stat=alloc_stat) |
190 |
if (alloc_stat /= 0 ) then |
191 |
status = -1 |
192 |
return |
193 |
endif |
194 |
allocate(groupListCol(nAtomsInCol),stat=alloc_stat) |
195 |
if (alloc_stat /= 0 ) then |
196 |
status = -1 |
197 |
return |
198 |
endif |
199 |
allocate(mfactRow(nAtomsInRow),stat=alloc_stat) |
200 |
if (alloc_stat /= 0 ) then |
201 |
status = -1 |
202 |
return |
203 |
endif |
204 |
allocate(mfactCol(nAtomsInCol),stat=alloc_stat) |
205 |
if (alloc_stat /= 0 ) then |
206 |
status = -1 |
207 |
return |
208 |
endif |
209 |
allocate(mfactLocal(nLocal),stat=alloc_stat) |
210 |
if (alloc_stat /= 0 ) then |
211 |
status = -1 |
212 |
return |
213 |
endif |
214 |
|
215 |
glPointer = 1 |
216 |
|
217 |
do i = 1, nGroupsInRow |
218 |
|
219 |
gid = GroupRowToGlobal(i) |
220 |
groupStartRow(i) = glPointer |
221 |
|
222 |
do j = 1, nAtomsInRow |
223 |
aid = AtomRowToGlobal(j) |
224 |
if (CglobalGroupMembership(aid) .eq. gid) then |
225 |
groupListRow(glPointer) = j |
226 |
glPointer = glPointer + 1 |
227 |
endif |
228 |
enddo |
229 |
enddo |
230 |
groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1 |
231 |
|
232 |
glPointer = 1 |
233 |
|
234 |
do i = 1, nGroupsInCol |
235 |
|
236 |
gid = GroupColToGlobal(i) |
237 |
groupStartCol(i) = glPointer |
238 |
|
239 |
do j = 1, nAtomsInCol |
240 |
aid = AtomColToGlobal(j) |
241 |
if (CglobalGroupMembership(aid) .eq. gid) then |
242 |
groupListCol(glPointer) = j |
243 |
glPointer = glPointer + 1 |
244 |
endif |
245 |
enddo |
246 |
enddo |
247 |
groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
248 |
|
249 |
mfactLocal = Cmfact |
250 |
|
251 |
call gather(mfactLocal, mfactRow, plan_atom_row) |
252 |
call gather(mfactLocal, mfactCol, plan_atom_col) |
253 |
|
254 |
if (allocated(mfactLocal)) then |
255 |
deallocate(mfactLocal) |
256 |
end if |
257 |
#else |
258 |
allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
259 |
if (alloc_stat /= 0 ) then |
260 |
status = -1 |
261 |
return |
262 |
endif |
263 |
allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
264 |
if (alloc_stat /= 0 ) then |
265 |
status = -1 |
266 |
return |
267 |
endif |
268 |
allocate(groupListRow(nLocal),stat=alloc_stat) |
269 |
if (alloc_stat /= 0 ) then |
270 |
status = -1 |
271 |
return |
272 |
endif |
273 |
allocate(groupListCol(nLocal),stat=alloc_stat) |
274 |
if (alloc_stat /= 0 ) then |
275 |
status = -1 |
276 |
return |
277 |
endif |
278 |
allocate(mfactRow(nLocal),stat=alloc_stat) |
279 |
if (alloc_stat /= 0 ) then |
280 |
status = -1 |
281 |
return |
282 |
endif |
283 |
allocate(mfactCol(nLocal),stat=alloc_stat) |
284 |
if (alloc_stat /= 0 ) then |
285 |
status = -1 |
286 |
return |
287 |
endif |
288 |
allocate(mfactLocal(nLocal),stat=alloc_stat) |
289 |
if (alloc_stat /= 0 ) then |
290 |
status = -1 |
291 |
return |
292 |
endif |
293 |
|
294 |
glPointer = 1 |
295 |
do i = 1, nGroups |
296 |
groupStartRow(i) = glPointer |
297 |
groupStartCol(i) = glPointer |
298 |
do j = 1, nLocal |
299 |
if (CglobalGroupMembership(j) .eq. i) then |
300 |
groupListRow(glPointer) = j |
301 |
groupListCol(glPointer) = j |
302 |
glPointer = glPointer + 1 |
303 |
endif |
304 |
enddo |
305 |
enddo |
306 |
groupStartRow(nGroups+1) = nLocal + 1 |
307 |
groupStartCol(nGroups+1) = nLocal + 1 |
308 |
|
309 |
do i = 1, nLocal |
310 |
mfactRow(i) = Cmfact(i) |
311 |
mfactCol(i) = Cmfact(i) |
312 |
end do |
313 |
|
314 |
#endif |
315 |
|
316 |
|
317 |
! We build the local atid's for both mpi and nonmpi |
318 |
do i = 1, nLocal |
319 |
|
320 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
321 |
atid(i) = me |
322 |
|
323 |
enddo |
324 |
|
325 |
do i = 1, nExcludes_Local |
326 |
excludesLocal(1,i) = CexcludesLocal(1,i) |
327 |
excludesLocal(2,i) = CexcludesLocal(2,i) |
328 |
enddo |
329 |
|
330 |
#ifdef IS_MPI |
331 |
allocate(nSkipsForAtom(nAtomsInRow), stat=alloc_stat) |
332 |
#else |
333 |
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
334 |
#endif |
335 |
if (alloc_stat /= 0 ) then |
336 |
thisStat = -1 |
337 |
write(*,*) 'Could not allocate nSkipsForAtom array' |
338 |
return |
339 |
endif |
340 |
|
341 |
maxSkipsForAtom = 0 |
342 |
#ifdef IS_MPI |
343 |
do j = 1, nAtomsInRow |
344 |
#else |
345 |
do j = 1, nLocal |
346 |
#endif |
347 |
nSkipsForAtom(j) = 0 |
348 |
#ifdef IS_MPI |
349 |
id1 = AtomRowToGlobal(j) |
350 |
#else |
351 |
id1 = j |
352 |
#endif |
353 |
do i = 1, nExcludes_Local |
354 |
if (excludesLocal(1,i) .eq. id1 ) then |
355 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
356 |
|
357 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
358 |
maxSkipsForAtom = nSkipsForAtom(j) |
359 |
endif |
360 |
endif |
361 |
if (excludesLocal(2,i) .eq. id1 ) then |
362 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
363 |
|
364 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
365 |
maxSkipsForAtom = nSkipsForAtom(j) |
366 |
endif |
367 |
endif |
368 |
end do |
369 |
enddo |
370 |
|
371 |
#ifdef IS_MPI |
372 |
allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
373 |
#else |
374 |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
375 |
#endif |
376 |
if (alloc_stat /= 0 ) then |
377 |
write(*,*) 'Could not allocate skipsForAtom array' |
378 |
return |
379 |
endif |
380 |
|
381 |
#ifdef IS_MPI |
382 |
do j = 1, nAtomsInRow |
383 |
#else |
384 |
do j = 1, nLocal |
385 |
#endif |
386 |
nSkipsForAtom(j) = 0 |
387 |
#ifdef IS_MPI |
388 |
id1 = AtomRowToGlobal(j) |
389 |
#else |
390 |
id1 = j |
391 |
#endif |
392 |
do i = 1, nExcludes_Local |
393 |
if (excludesLocal(1,i) .eq. id1 ) then |
394 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
395 |
! exclude lists have global ID's so this line is |
396 |
! the same in MPI and non-MPI |
397 |
id2 = excludesLocal(2,i) |
398 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
399 |
endif |
400 |
if (excludesLocal(2, i) .eq. id1 ) then |
401 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
402 |
! exclude lists have global ID's so this line is |
403 |
! the same in MPI and non-MPI |
404 |
id2 = excludesLocal(1,i) |
405 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
406 |
endif |
407 |
end do |
408 |
enddo |
409 |
|
410 |
do i = 1, nExcludes_Global |
411 |
excludesGlobal(i) = CexcludesGlobal(i) |
412 |
enddo |
413 |
|
414 |
do i = 1, nGlobal |
415 |
molMemberShipList(i) = CmolMembership(i) |
416 |
enddo |
417 |
|
418 |
if (status == 0) simulation_setup_complete = .true. |
419 |
|
420 |
end subroutine SimulationSetup |
421 |
|
422 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
423 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
424 |
integer :: cBoxIsOrthorhombic |
425 |
integer :: smallest, status, i |
426 |
|
427 |
Hmat = cHmat |
428 |
HmatInv = cHmatInv |
429 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
430 |
boxIsOrthorhombic = .false. |
431 |
else |
432 |
boxIsOrthorhombic = .true. |
433 |
endif |
434 |
|
435 |
return |
436 |
end subroutine setBox |
437 |
|
438 |
function getDielect() result(dielect) |
439 |
real( kind = dp ) :: dielect |
440 |
dielect = thisSim%dielect |
441 |
end function getDielect |
442 |
|
443 |
function SimUsesPBC() result(doesit) |
444 |
logical :: doesit |
445 |
doesit = thisSim%SIM_uses_PBC |
446 |
end function SimUsesPBC |
447 |
|
448 |
function SimUsesDirectionalAtoms() result(doesit) |
449 |
logical :: doesit |
450 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
451 |
thisSim%SIM_uses_GayBerne .or. thisSim%SIM_uses_Shapes |
452 |
end function SimUsesDirectionalAtoms |
453 |
|
454 |
function SimUsesLennardJones() result(doesit) |
455 |
logical :: doesit |
456 |
doesit = thisSim%SIM_uses_LennardJones |
457 |
end function SimUsesLennardJones |
458 |
|
459 |
function SimUsesElectrostatics() result(doesit) |
460 |
logical :: doesit |
461 |
doesit = thisSim%SIM_uses_Electrostatics |
462 |
end function SimUsesElectrostatics |
463 |
|
464 |
function SimUsesCharges() result(doesit) |
465 |
logical :: doesit |
466 |
doesit = thisSim%SIM_uses_Charges |
467 |
end function SimUsesCharges |
468 |
|
469 |
function SimUsesDipoles() result(doesit) |
470 |
logical :: doesit |
471 |
doesit = thisSim%SIM_uses_Dipoles |
472 |
end function SimUsesDipoles |
473 |
|
474 |
function SimUsesSticky() result(doesit) |
475 |
logical :: doesit |
476 |
doesit = thisSim%SIM_uses_Sticky |
477 |
end function SimUsesSticky |
478 |
|
479 |
function SimUsesGayBerne() result(doesit) |
480 |
logical :: doesit |
481 |
doesit = thisSim%SIM_uses_GayBerne |
482 |
end function SimUsesGayBerne |
483 |
|
484 |
function SimUsesEAM() result(doesit) |
485 |
logical :: doesit |
486 |
doesit = thisSim%SIM_uses_EAM |
487 |
end function SimUsesEAM |
488 |
|
489 |
function SimUsesShapes() result(doesit) |
490 |
logical :: doesit |
491 |
doesit = thisSim%SIM_uses_Shapes |
492 |
end function SimUsesShapes |
493 |
|
494 |
function SimUsesFLARB() result(doesit) |
495 |
logical :: doesit |
496 |
doesit = thisSim%SIM_uses_FLARB |
497 |
end function SimUsesFLARB |
498 |
|
499 |
function SimUsesRF() result(doesit) |
500 |
logical :: doesit |
501 |
doesit = thisSim%SIM_uses_RF |
502 |
end function SimUsesRF |
503 |
|
504 |
function SimRequiresPrepairCalc() result(doesit) |
505 |
logical :: doesit |
506 |
doesit = thisSim%SIM_uses_EAM |
507 |
end function SimRequiresPrepairCalc |
508 |
|
509 |
function SimRequiresPostpairCalc() result(doesit) |
510 |
logical :: doesit |
511 |
doesit = thisSim%SIM_uses_RF |
512 |
end function SimRequiresPostpairCalc |
513 |
|
514 |
subroutine InitializeSimGlobals(thisStat) |
515 |
integer, intent(out) :: thisStat |
516 |
integer :: alloc_stat |
517 |
|
518 |
thisStat = 0 |
519 |
|
520 |
call FreeSimGlobals() |
521 |
|
522 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
523 |
if (alloc_stat /= 0 ) then |
524 |
thisStat = -1 |
525 |
return |
526 |
endif |
527 |
|
528 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
529 |
if (alloc_stat /= 0 ) then |
530 |
thisStat = -1 |
531 |
return |
532 |
endif |
533 |
|
534 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
535 |
if (alloc_stat /= 0 ) then |
536 |
thisStat = -1 |
537 |
return |
538 |
endif |
539 |
|
540 |
end subroutine InitializeSimGlobals |
541 |
|
542 |
subroutine FreeSimGlobals() |
543 |
|
544 |
!We free in the opposite order in which we allocate in. |
545 |
|
546 |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
547 |
if (allocated(nSkipsForAtom)) deallocate(nSkipsForAtom) |
548 |
if (allocated(mfactLocal)) deallocate(mfactLocal) |
549 |
if (allocated(mfactCol)) deallocate(mfactCol) |
550 |
if (allocated(mfactRow)) deallocate(mfactRow) |
551 |
if (allocated(groupListCol)) deallocate(groupListCol) |
552 |
if (allocated(groupListRow)) deallocate(groupListRow) |
553 |
if (allocated(groupStartCol)) deallocate(groupStartCol) |
554 |
if (allocated(groupStartRow)) deallocate(groupStartRow) |
555 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
556 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
557 |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
558 |
|
559 |
end subroutine FreeSimGlobals |
560 |
|
561 |
pure function getNlocal() result(n) |
562 |
integer :: n |
563 |
n = nLocal |
564 |
end function getNlocal |
565 |
|
566 |
|
567 |
end module simulation |
568 |
|
569 |
|
570 |
subroutine setFortranSim(setThisSim, CnGlobal, CnLocal, c_idents, & |
571 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
572 |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
573 |
status) |
574 |
use definitions, ONLY : dp |
575 |
use simulation |
576 |
|
577 |
type (simtype) :: setThisSim |
578 |
integer, intent(inout) :: CnGlobal, CnLocal |
579 |
integer, dimension(CnLocal),intent(inout) :: c_idents |
580 |
|
581 |
integer :: CnLocalExcludes |
582 |
integer, dimension(2,CnLocalExcludes), intent(inout) :: CexcludesLocal |
583 |
integer :: CnGlobalExcludes |
584 |
integer, dimension(CnGlobalExcludes), intent(inout) :: CexcludesGlobal |
585 |
integer, dimension(CnGlobal),intent(inout) :: CmolMembership |
586 |
!! Result status, success = 0, status = -1 |
587 |
integer, intent(inout) :: status |
588 |
|
589 |
!! mass factors used for molecular cutoffs |
590 |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
591 |
integer, intent(in):: CnGroups |
592 |
integer, dimension(CnGlobal), intent(inout):: CglobalGroupMembership |
593 |
|
594 |
call SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
595 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
596 |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
597 |
status) |
598 |
end subroutine setFortranSim |
599 |
|
600 |
subroutine setFortranBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
601 |
use simulation, only : setBox |
602 |
use definitions, ONLY : dp |
603 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
604 |
integer :: cBoxIsOrthorhombic |
605 |
|
606 |
call setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
607 |
|
608 |
end subroutine setFortranBox |