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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/simulation_module.F90
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/simulation_module.F90 (file contents):
Revision 312 by gezelter, Tue Mar 11 17:46:18 2003 UTC vs.
Revision 332 by gezelter, Thu Mar 13 15:28:43 2003 UTC

# Line 1 | Line 1
1   !! Fortran interface to C entry plug.
2  
3   module simulation
4 <  use definitions, ONLY :dp
4 >  use definitions
5 >  use neighborLists
6 >  use atype_module
7   #ifdef IS_MPI
8    use mpiSimulation
9   #endif
# Line 14 | Line 16 | module simulation
16  
17    type (simtype), public :: thisSim
18  
19 <  logical :: setSim = .false.
19 >  logical, save :: simulation_setup_complete = .false.
20  
21 <  integer,public :: natoms
21 >  integer :: natoms
22 >  integer, public, save :: nExcludes_Global = 0
23 >  integer, public, save :: nExcludes_Local = 0
24  
25 +  real(kind=dp), save :: rcut2 = 0.0_DP
26 +  real(kind=dp), save :: rcut6 = 0.0_DP
27 +  real(kind=dp), save :: rlist2 = 0.0_DP
28 +  real(kind=dp), public, dimension(3), save :: box
29 +
30 + #ifdef IS_MPI
31 +  real( kind = dp ), allocatable, dimension(:,:), public :: q_Row
32 +  real( kind = dp ), allocatable, dimension(:,:), public :: q_Col
33 +  real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row
34 +  real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Col
35 +  real( kind = dp ), allocatable, dimension(:,:), public :: A_Row
36 +  real( kind = dp ), allocatable, dimension(:,:), public :: A_Col
37 +  
38 +  real( kind = dp ), allocatable, dimension(:), public :: pot_Row
39 +  real( kind = dp ), allocatable, dimension(:), public :: pot_Col
40 +  real( kind = dp ), allocatable, dimension(:), public :: pot_Temp
41 +  real( kind = dp ), allocatable, dimension(:,:), public :: f_Row
42 +  real( kind = dp ), allocatable, dimension(:,:), public :: f_Col
43 +  real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp
44 +  real( kind = dp ), allocatable, dimension(:,:), public :: t_Row
45 +  real( kind = dp ), allocatable, dimension(:,:), public :: t_Col
46 +  real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp
47 +  real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row
48 +  real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col
49 +  real( kind = dp ), allocatable, dimension(:,:), public :: rf_Temp
50 +
51 +  integer, allocatable, dimension(:), public :: atid_Row
52 +  integer, allocatable, dimension(:), public :: atid_Col
53 + #else
54 +  integer, allocatable, dimension(:), public :: atid
55 + #endif
56 +  real( kind = dp ), allocatable, dimension(:,:), public :: rf
57 +  integer, allocatable, dimension(:,:), public :: excludesLocal
58 +  integer, allocatable, dimension(:), public :: excludesGlobal
59 +  real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp
60 +  real(kind = dp), public :: virial_Temp = 0.0_dp
61 +  
62 +  public :: SimulationSetup
63    public :: getBox
64    public :: getRcut
65    public :: getRlist
66    public :: getRrf
67    public :: getRt
68 +  public :: getDielect
69    public :: getNlocal
70 <  public :: setSimulation
71 <  public :: isEnsemble
72 <  public :: isPBC
73 <  public :: getStringLen
74 <  public :: returnMixingRules
75 <  public :: doStress
70 >  public :: SimUsesPBC
71 >  public :: SimUsesLJ
72 >  public :: SimUsesDipoles
73 >  public :: SimUsesSticky
74 >  public :: SimUsesRF
75 >  public :: SimUsesGB
76 >  public :: SimUsesEAM
77 >  public :: SimRequiresPrepairCalc
78 >  public :: SimRequiresPostpairCalc
79 >  public :: SimUsesDirectionalAtoms
80  
34 – !  public :: setRcut
81    interface getBox
82       module procedure getBox_3d
83       module procedure getBox_dim
84    end interface
85 <
85 >  
86   contains
87 <
88 <  subroutine setSimulation(setThisSim,error)
87 >  
88 >  subroutine SimulationSetup(setThisSim, nComponents, c_idents, &
89 >       CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, &
90 >       status)    
91      type (simtype) :: setThisSim
92 <    integer :: error
93 <    integer :: alloc_stat
92 >    integer, intent(inout) :: nComponents
93 >    integer, dimension(nComponents),intent(inout) :: c_idents
94  
95 <    error = 0
96 <    setSim = .true.
95 >    integer :: CnLocalExcludes
96 >    integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal
97 >    integer :: CnGlobalExcludes
98 >    integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal
99 >    !!  Result status, success = 0, status = -1
100 >    integer, intent(out) :: status
101 >    integer :: i, me, thisStat, alloc_stat, myNode
102 > #ifdef IS_MPI
103 >    integer, allocatable, dimension(:) :: c_idents_Row
104 >    integer, allocatable, dimension(:) :: c_idents_Col
105 >    integer :: nrow
106 >    integer :: ncol
107 > #endif  
108 >
109 >    simulation_setup_complete = .false.
110 >    status = 0
111 >
112      ! copy C struct into fortran type
113      thisSim = setThisSim
114 <  end subroutine setSimulation
114 >    natoms = nComponents
115 >    rcut2 = thisSim%rcut * thisSim%rcut
116 >    rcut6 = rcut2 * rcut2 * rcut2
117 >    rlist2 = thisSim%rlist * thisSim%rlist
118 >    box = thisSim%box
119 >    nExcludes_Global = CnGlobalExcludes
120 >    nExcludes_Local = CnLocalExcludes
121  
122 <  function getNparticles() result(nparticles)
123 <    integer :: nparticles
124 <    nparticles = thisSim%nLRparticles
125 <  end function getNparticles
122 >    call setupGlobals(thisStat)
123 >    if (thisStat /= 0) then
124 >       status = -1
125 >       return
126 >    endif
127  
128 + #ifdef IS_MPI
129 +    ! We can only set up forces if mpiSimulation has been setup.
130 +    if (.not. isMPISimSet()) then
131 +       write(default_error,*) "MPI is not set"
132 +       status = -1
133 +       return
134 +    endif
135 +    nrow = getNrow(plan_row)
136 +    ncol = getNcol(plan_col)
137 +    mynode = getMyNode()
138 +    
139 +    allocate(c_idents_Row(nrow),stat=alloc_stat)
140 +    if (alloc_stat /= 0 ) then
141 +       status = -1
142 +       return
143 +    endif
144 +
145 +    allocate(c_idents_Col(ncol),stat=alloc_stat)
146 +    if (alloc_stat /= 0 ) then
147 +       status = -1
148 +       return
149 +    endif
150 +
151 +    call gather(c_idents, c_idents_Row, plan_row)
152 +    call gather(c_idents, c_idents_Col, plan_col)
153 +
154 +    do i = 1, nrow
155 +       me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i))
156 +       atid_Row(i) = me
157 +    enddo
158 +
159 +    do i = 1, ncol
160 +       me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i))
161 +       atid_Col(i) = me
162 +    enddo
163 +
164 +    !! free temporary ident arrays
165 +    if (allocated(c_idents_Col)) then
166 +       deallocate(c_idents_Col)
167 +    end if
168 +    if (allocated(c_idents_Row)) then
169 +       deallocate(c_idents_Row)
170 +    endif
171 +    
172 + #else
173 +    do i = 1, nComponents
174 +      
175 +       me = getFirstMatchingElement(atypes, "c_ident", c_idents(i))
176 +       atid(i) = me
177 +      
178 +    enddo
179 + #endif
180 +
181 +    !! Create neighbor lists
182 +    call expandNeighborList(nComponents, thisStat)
183 +    if (thisStat /= 0) then
184 +       status = -1
185 +       return
186 +    endif
187 +
188 +    do i = 1, nExcludes_Local
189 +       excludesLocal(1,i) = CexcludesLocal(1,i)
190 +       excludesLocal(2,i) = CexcludesLocal(2,i)
191 +    enddo
192 +    
193 +    do i = 1, nExcludes_Global
194 +       excludesGlobal(i) = CexcludesGlobal(i)
195 +    enddo
196 +    
197 +    if (status == 0) simulation_setup_complete = .true.
198 +    
199 +  end subroutine SimulationSetup
200 +  
201    subroutine change_box_size(new_box_size)
202      real(kind=dp), dimension(3) :: new_box_size
203      thisSim%box = new_box_size
204 +    box = thisSim%box
205    end subroutine change_box_size
206  
207    function getBox_3d() result(thisBox)
# Line 72 | Line 216 | contains
216      thisBox = thisSim%box(dim)
217    end function getBox_dim
218      
219 <  subroutine getRcut(thisrcut,rcut2,rcut6,status)
219 >  subroutine getRcut(thisrcut,rc2,rc6,status)
220      real( kind = dp ), intent(out) :: thisrcut
221 <    real( kind = dp ), intent(out), optional :: rcut2
222 <    real( kind = dp ), intent(out), optional :: rcut6
221 >    real( kind = dp ), intent(out), optional :: rc2
222 >    real( kind = dp ), intent(out), optional :: rc6
223      integer, optional :: status
224  
225      if (present(status)) status = 0
226 <
227 <    if (.not.setSim ) then
226 >    
227 >    if (.not.simulation_setup_complete ) then
228         if (present(status)) status = -1
229         return
230      end if
231      
232      thisrcut = thisSim%rcut
233 <    if(present(rcut2)) rcut2 = thisSim%rcutsq
234 <    if(present(rcut6)) rcut6 = thisSim%rcut6
233 >    if(present(rc2)) rc2 = rcut2
234 >    if(present(rc6)) rc6 = rcut6
235    end subroutine getRcut
236    
237 <  subroutine getRlist(thisrlist,rlist2,status)
237 >  subroutine getRlist(thisrlist,rl2,status)
238      real( kind = dp ), intent(out) :: thisrlist
239 <    real( kind = dp ), intent(out), optional :: rlist2
239 >    real( kind = dp ), intent(out), optional :: rl2
240  
241      integer, optional :: status
242  
243      if (present(status)) status = 0
244  
245 <    if (.not.setSim ) then
245 >    if (.not.simulation_setup_complete ) then
246         if (present(status)) status = -1
247         return
248      end if
249      
250      thisrlist = thisSim%rlist
251 <    if(present(rlist2)) rlist2 = thisSim%rlistsq
251 >    if(present(rl2)) rl2 = rlist2
252    end subroutine getRlist
253  
254    function getRrf() result(rrf)
# Line 116 | Line 260 | contains
260      real( kind = dp ) :: rt
261      rt = thisSim%rt
262    end function getRt
263 +
264 +  function getDielect() result(dielect)
265 +    real( kind = dp ) :: dielect
266 +    dielect = thisSim%dielect
267 +  end function getDielect
268    
269    pure function getNlocal() result(nlocal)
270      integer :: nlocal
271 <    nlocal = thisSim%nLRparticles
271 >    nlocal = natoms
272    end function getNlocal
273 <  
274 <  function doStress() result(do_stress)
275 <    logical :: do_stress
276 <    do_stress = thisSim%do_stress
277 <  end function doStress
278 <  
279 <  function isEnsemble(this_ensemble) result(is_this_ensemble)
280 <    character(len = *) :: this_ensemble
281 <    logical :: is_this_ensemble
282 <    is_this_ensemble = .false.
283 <    if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true.
284 <  end function isEnsemble
285 <  
286 <  function returnEnsemble() result(thisEnsemble)
287 <    character (len = len(thisSim%ensemble)) :: thisEnsemble
288 <    thisEnsemble = thisSim%ensemble
289 <  end function returnEnsemble
290 <  
291 <  function returnMixingRules() result(thisMixingRule)
292 <    character (len = len(thisSim%ensemble)) :: thisMixingRule
293 <    thisMixingRule = thisSim%MixingRule
294 <  end function returnMixingRules
295 <  
296 <  function isPBC() result(PBCset)
297 <    logical :: PBCset
298 <    PBCset = .false.
299 <    if (thisSim%use_pbc) PBCset = .true.
300 <  end function isPBC
273 >    
274 >  function SimUsesPBC() result(doesit)
275 >    logical :: doesit
276 >    doesit = thisSim%SIM_uses_PBC
277 >  end function SimUsesPBC
278 >
279 >  function SimUsesLJ() result(doesit)
280 >    logical :: doesit
281 >    doesit = thisSim%SIM_uses_LJ
282 >  end function SimUsesLJ
283 >
284 >  function SimUsesSticky() result(doesit)
285 >    logical :: doesit
286 >    doesit = thisSim%SIM_uses_sticky
287 >  end function SimUsesSticky
288 >
289 >  function SimUsesDipoles() result(doesit)
290 >    logical :: doesit
291 >    doesit = thisSim%SIM_uses_dipoles
292 >  end function SimUsesDipoles
293 >
294 >  function SimUsesRF() result(doesit)
295 >    logical :: doesit
296 >    doesit = thisSim%SIM_uses_RF
297 >  end function SimUsesRF
298 >
299 >  function SimUsesGB() result(doesit)
300 >    logical :: doesit
301 >    doesit = thisSim%SIM_uses_GB
302 >  end function SimUsesGB
303 >
304 >  function SimUsesEAM() result(doesit)
305 >    logical :: doesit
306 >    doesit = thisSim%SIM_uses_EAM
307 >  end function SimUsesEAM
308 >
309 >  function SimUsesDirectionalAtoms() result(doesit)
310 >    logical :: doesit
311 >    doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. &
312 >         thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF
313 >  end function SimUsesDirectionalAtoms
314 >
315 >  function SimRequiresPrepairCalc() result(doesit)
316 >    logical :: doesit
317 >    doesit = thisSim%SIM_uses_EAM
318 >  end function SimRequiresPrepairCalc
319 >
320 >  function SimRequiresPostpairCalc() result(doesit)
321 >    logical :: doesit
322 >    doesit = thisSim%SIM_uses_RF
323 >  end function SimRequiresPostpairCalc
324    
325 <  pure function getStringLen() result (thislen)
326 <    integer :: thislen    
327 <    thislen = string_len
328 <  end function getStringLen
325 >  subroutine setupGlobals(thisStat)
326 >    integer, intent(out) :: thisStat
327 >    integer :: nrow
328 >    integer :: ncol
329 >    integer :: nlocal
330 >    integer :: ndim = 3
331 >    integer :: alloc_stat
332 >    
333 >    thisStat = 0
334 >    
335 > #ifdef IS_MPI
336 >    nrow = getNrow(plan_row)
337 >    ncol = getNcol(plan_col)
338 > #endif
339 >    nlocal = getNlocal()
340 >    
341 >    call freeGlobals()
342 >    
343 > #ifdef IS_MPI
344 >
345 >    allocate(q_Row(ndim,nrow),stat=alloc_stat)
346 >    if (alloc_stat /= 0 ) then
347 >       thisStat = -1
348 >       return
349 >    endif
350 >        
351 >    allocate(q_Col(ndim,ncol),stat=alloc_stat)
352 >    if (alloc_stat /= 0 ) then
353 >       thisStat = -1
354 >       return
355 >    endif
356 >      
357 >    allocate(u_l_Row(ndim,nrow),stat=alloc_stat)
358 >    if (alloc_stat /= 0 ) then
359 >       thisStat = -1
360 >       return
361 >    endif
362 >    
363 >    allocate(u_l_Col(ndim,ncol),stat=alloc_stat)
364 >    if (alloc_stat /= 0 ) then
365 >       thisStat = -1
366 >       return
367 >    endif
368 >    
369 >    allocate(A_row(9,nrow),stat=alloc_stat)
370 >    if (alloc_stat /= 0 ) then
371 >       thisStat = -1
372 >       return
373 >    endif
374 >        
375 >    allocate(A_Col(9,ncol),stat=alloc_stat)
376 >    if (alloc_stat /= 0 ) then
377 >       thisStat = -1
378 >       return
379 >    endif
380 >    
381 >    allocate(pot_row(nrow),stat=alloc_stat)
382 >    if (alloc_stat /= 0 ) then
383 >       thisStat = -1
384 >       return
385 >    endif
386 >    
387 >    allocate(pot_Col(ncol),stat=alloc_stat)
388 >    if (alloc_stat /= 0 ) then
389 >       thisStat = -1
390 >       return
391 >    endif
392 >
393 >    allocate(pot_Temp(nlocal),stat=alloc_stat)
394 >    if (alloc_stat /= 0 ) then
395 >       thisStat = -1
396 >       return
397 >    endif
398 >    
399 >    allocate(f_Row(ndim,nrow),stat=alloc_stat)
400 >    if (alloc_stat /= 0 ) then
401 >       thisStat = -1
402 >       return
403 >    endif
404 >    
405 >    allocate(f_Col(ndim,ncol),stat=alloc_stat)
406 >    if (alloc_stat /= 0 ) then
407 >       thisStat = -1
408 >       return
409 >    endif
410 >    
411 >    allocate(f_Temp(ndim,nlocal),stat=alloc_stat)
412 >    if (alloc_stat /= 0 ) then
413 >       thisStat = -1
414 >       return
415 >    endif
416 >    
417 >    allocate(t_Row(ndim,nrow),stat=alloc_stat)
418 >    if (alloc_stat /= 0 ) then
419 >       thisStat = -1
420 >       return
421 >    endif
422 >    
423 >    allocate(t_Col(ndim,ncol),stat=alloc_stat)
424 >    if (alloc_stat /= 0 ) then
425 >       thisStat = -1
426 >       return
427 >    endif
428 >
429 >    allocate(t_temp(ndim,nlocal),stat=alloc_stat)
430 >    if (alloc_stat /= 0 ) then
431 >       thisStat = -1
432 >       return
433 >    endif
434 >
435 >    allocate(atid_Row(nrow),stat=alloc_stat)
436 >    if (alloc_stat /= 0 ) then
437 >       thisStat = -1
438 >       return
439 >    endif
440 >
441 >    allocate(atid_Col(ncol),stat=alloc_stat)
442 >    if (alloc_stat /= 0 ) then
443 >       thisStat = -1
444 >       return
445 >    endif
446 >
447 >    allocate(rf_Row(ndim,nrow),stat=alloc_stat)
448 >    if (alloc_stat /= 0 ) then
449 >       thisStat = -1
450 >       return
451 >    endif
452 >
453 >    allocate(rf_Col(ndim,ncol),stat=alloc_stat)
454 >    if (alloc_stat /= 0 ) then
455 >       thisStat = -1
456 >       return
457 >    endif
458 >
459 >    allocate(rf_Temp(ndim,nlocal),stat=alloc_stat)
460 >    if (alloc_stat /= 0 ) then
461 >       thisStat = -1
462 >       return
463 >    endif
464 >
465 >
466 > #else
467 >
468 >    allocate(atid(nlocal),stat=alloc_stat)
469 >    if (alloc_stat /= 0 ) then
470 >       thisStat = -1
471 >       return
472 >    end if
473 >
474 > #endif
475 >    
476 >    allocate(rf(ndim,nlocal),stat=alloc_stat)
477 >    if (alloc_stat /= 0 ) then
478 >       thisStat = -1
479 >       return
480 >    endif
481 >
482 >
483 >    allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat)
484 >    if (alloc_stat /= 0 ) then
485 >       thisStat = -1
486 >       return
487 >    endif
488 >
489 >    allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat)
490 >    if (alloc_stat /= 0 ) then
491 >       thisStat = -1
492 >       return
493 >    endif
494 >
495 >  end subroutine setupGlobals
496    
497 +  subroutine freeGlobals()
498 +    
499 +    !We free in the opposite order in which we allocate in.
500 +    
501 +    if (allocated(excludesGlobal)) deallocate(excludesGlobal)
502 +    if (allocated(excludesLocal)) deallocate(excludesLocal)
503 +    if (allocated(rf))         deallocate(rf)
504 + #ifdef IS_MPI
505 +    if (allocated(rf_Temp))    deallocate(rf_Temp)
506 +    if (allocated(rf_Col))     deallocate(rf_Col)
507 +    if (allocated(rf_Row))     deallocate(rf_Row)    
508 +    if (allocated(atid_Col))   deallocate(atid_Col)
509 +    if (allocated(atid_Row))   deallocate(atid_Row)
510 +    if (allocated(t_Temp))     deallocate(t_Temp)
511 +    if (allocated(t_Col))      deallocate(t_Col)
512 +    if (allocated(t_Row))      deallocate(t_Row)
513 +    if (allocated(f_Temp))     deallocate(f_Temp)
514 +    if (allocated(f_Col))      deallocate(f_Col)
515 +    if (allocated(f_Row))      deallocate(f_Row)
516 +    if (allocated(pot_Temp))   deallocate(pot_Temp)
517 +    if (allocated(pot_Col))    deallocate(pot_Col)
518 +    if (allocated(pot_Row))    deallocate(pot_Row)
519 +    if (allocated(A_Col))      deallocate(A_Col)
520 +    if (allocated(A_Row))      deallocate(A_Row)
521 +    if (allocated(u_l_Col))    deallocate(u_l_Col)
522 +    if (allocated(u_l_Row))    deallocate(u_l_Row)
523 +    if (allocated(q_Col))      deallocate(q_Col)
524 +    if (allocated(q_Row))      deallocate(q_Row)    
525 + #else    
526 +    if (allocated(atid))       deallocate(atid)    
527 + #endif
528 +        
529 +  end subroutine freeGlobals
530 +  
531   end module simulation

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