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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 330 by gezelter, Wed Mar 12 23:15:46 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 >  real(kind=dp), save :: rcut2 = 0.0_DP
25 >  real(kind=dp), save :: rcut6 = 0.0_DP
26 >  real(kind=dp), save :: rlist2 = 0.0_DP
27 >  real(kind=dp), public, dimension(3), save :: box
28  
29 + #ifdef IS_MPI
30 +  real( kind = dp ), allocatable, dimension(:,:), public :: q_Row
31 +  real( kind = dp ), allocatable, dimension(:,:), public :: q_Col
32 +  real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row
33 +  real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Col
34 +  real( kind = dp ), allocatable, dimension(:,:), public :: A_Row
35 +  real( kind = dp ), allocatable, dimension(:,:), public :: A_Col
36 +  
37 +  real( kind = dp ), allocatable, dimension(:), public :: pot_Row
38 +  real( kind = dp ), allocatable, dimension(:), public :: pot_Col
39 +  real( kind = dp ), allocatable, dimension(:), public :: pot_Temp
40 +  real( kind = dp ), allocatable, dimension(:,:), public :: f_Row
41 +  real( kind = dp ), allocatable, dimension(:,:), public :: f_Col
42 +  real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp
43 +  real( kind = dp ), allocatable, dimension(:,:), public :: t_Row
44 +  real( kind = dp ), allocatable, dimension(:,:), public :: t_Col
45 +  real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp
46 +  real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row
47 +  real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col
48 +  real( kind = dp ), allocatable, dimension(:,:), public :: rf_Temp
49 +
50 +  integer, allocatable, dimension(:), public :: atid_Row
51 +  integer, allocatable, dimension(:), public :: atid_Col
52 + #else
53 +  integer, allocatable, dimension(:), public :: atid
54 + #endif
55 +  real( kind = dp ), allocatable, dimension(:,:), public :: rf
56 +  real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp
57 +  real(kind = dp), public :: virial_Temp = 0.0_dp
58 +  
59 +  public :: SimulationSetup
60    public :: getBox
61    public :: getRcut
62    public :: getRlist
63    public :: getRrf
64    public :: getRt
65 +  public :: getDielect
66    public :: getNlocal
67 <  public :: setSimulation
68 <  public :: isEnsemble
69 <  public :: isPBC
70 <  public :: getStringLen
71 <  public :: returnMixingRules
72 <  public :: doStress
67 >  public :: SimUsesPBC
68 >  public :: SimUsesLJ
69 >  public :: SimUsesDipoles
70 >  public :: SimUsesSticky
71 >  public :: SimUsesRF
72 >  public :: SimUsesGB
73 >  public :: SimUsesEAM
74 >  public :: SimRequiresPrepairCalc
75 >  public :: SimRequiresPostpairCalc
76  
34 – !  public :: setRcut
77    interface getBox
78       module procedure getBox_3d
79       module procedure getBox_dim
80    end interface
81 <
81 >  
82   contains
83 <
84 <  subroutine setSimulation(setThisSim,error)
83 >  
84 >  subroutine SimulationSetup(setThisSim, nComponents, c_idents, &
85 >       nExcludes_local, excludesLocal, nExcludes_global, excludesGlobal, &
86 >       status)
87 >    
88      type (simtype) :: setThisSim
89 <    integer :: error
90 <    integer :: alloc_stat
89 >    integer, intent(inout) :: nComponents
90 >    integer, dimension(nComponents),intent(inout) :: c_idents
91 >    integer :: nExcludes_local
92 >    integer, dimension(nExcludes_local),intent(inout) :: excludesLocal
93 >    integer :: nExcludes_global
94 >    integer, dimension(nExcludes_global),intent(inout) :: excludesGlobal
95 >    !!  Result status, success = 0, status = -1
96 >    integer, intent(out) :: status
97 >    integer :: i, me, thisStat, alloc_stat, myNode
98  
99 <    error = 0
100 <    setSim = .true.
99 > #ifdef IS_MPI
100 >    integer, allocatable, dimension(:) :: c_idents_Row
101 >    integer, allocatable, dimension(:) :: c_idents_Col
102 >    integer :: nrow
103 >    integer :: ncol
104 > #endif
105 >
106 >    simulation_setup_complete = .false.
107 >    status = 0
108 >
109      ! copy C struct into fortran type
110      thisSim = setThisSim
111 <  end subroutine setSimulation
111 >    natoms = nComponents
112 >    rcut2 = thisSim%rcut * thisSim%rcut
113 >    rcut6 = rcut2 * rcut2 * rcut2
114 >    rlist2 = thisSim%rlist * thisSim%rlist
115 >    box = thisSim%box
116  
117 <  function getNparticles() result(nparticles)
118 <    integer :: nparticles
119 <    nparticles = thisSim%nLRparticles
120 <  end function getNparticles
117 > #ifdef IS_MPI
118 >    ! We can only set up forces if mpiSimulation has been setup.
119 >    if (.not. isMPISimSet()) then
120 >       write(default_error,*) "MPI is not set"
121 >       status = -1
122 >       return
123 >    endif
124 >    nrow = getNrow(plan_row)
125 >    ncol = getNcol(plan_col)
126 >    mynode = getMyNode()
127 >    
128 >    allocate(c_idents_Row(nrow),stat=alloc_stat)
129 >    if (alloc_stat /= 0 ) then
130 >       status = -1
131 >       return
132 >    endif
133  
134 +    allocate(c_idents_Col(ncol),stat=alloc_stat)
135 +    if (alloc_stat /= 0 ) then
136 +       status = -1
137 +       return
138 +    endif
139 +
140 +    call gather(c_idents, c_idents_Row, plan_row)
141 +    call gather(c_idents, c_idents_Col, plan_col)
142 +
143 +    allocate(atid_Row(nrow),stat=alloc_stat)
144 +    if (alloc_stat /= 0 ) then
145 +       status = -1
146 +       return
147 +    endif
148 +
149 +    allocate(atid_Col(ncol),stat=alloc_stat)
150 +    if (alloc_stat /= 0 ) then
151 +       status = -1
152 +       return
153 +    endif
154 +
155 +    do i = 1, nrow
156 +       me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i))
157 +       atid_Row(i) = me
158 +    enddo
159 +
160 +    do i = 1, ncol
161 +       me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i))
162 +       atid_Col(i) = me
163 +    enddo
164 +
165 +    !! free temporary ident arrays
166 +    if (allocated(c_idents_Col)) then
167 +       deallocate(c_idents_Col)
168 +    end if
169 +    if (allocated(c_idents_Row)) then
170 +       deallocate(c_idents_Row)
171 +    endif
172 +    
173 + #else
174 +    do i = 1, nComponents
175 +      
176 +       me = getFirstMatchingElement(atypes, "c_ident", c_idents(i))
177 +       atid(i) = me
178 +      
179 +    enddo
180 + #endif
181 +
182 +    call setupGlobals(thisStat)
183 +    if (thisStat /= 0) then
184 +       status = -1
185 +       return
186 +    endif
187 +
188 +    !! Create neighbor lists
189 +    call expandNeighborList(nComponents, thisStat)
190 +    if (thisStat /= 0) then
191 +       status = -1
192 +       return
193 +    endif
194 +    
195 +    if (status == 0) simulation_setup_complete = .true.
196 +      
197 +  end subroutine SimulationSetup
198 +  
199    subroutine change_box_size(new_box_size)
200      real(kind=dp), dimension(3) :: new_box_size
201      thisSim%box = new_box_size
202 +    box = thisSim%box
203    end subroutine change_box_size
204  
205    function getBox_3d() result(thisBox)
# Line 72 | Line 214 | contains
214      thisBox = thisSim%box(dim)
215    end function getBox_dim
216      
217 <  subroutine getRcut(thisrcut,rcut2,rcut6,status)
217 >  subroutine getRcut(thisrcut,rc2,rc6,status)
218      real( kind = dp ), intent(out) :: thisrcut
219 <    real( kind = dp ), intent(out), optional :: rcut2
220 <    real( kind = dp ), intent(out), optional :: rcut6
219 >    real( kind = dp ), intent(out), optional :: rc2
220 >    real( kind = dp ), intent(out), optional :: rc6
221      integer, optional :: status
222  
223      if (present(status)) status = 0
224 <
225 <    if (.not.setSim ) then
224 >    
225 >    if (.not.simulation_setup_complete ) then
226         if (present(status)) status = -1
227         return
228      end if
229      
230      thisrcut = thisSim%rcut
231 <    if(present(rcut2)) rcut2 = thisSim%rcutsq
232 <    if(present(rcut6)) rcut6 = thisSim%rcut6
231 >    if(present(rc2)) rc2 = rcut2
232 >    if(present(rc6)) rc6 = rcut6
233    end subroutine getRcut
234    
235 <  subroutine getRlist(thisrlist,rlist2,status)
235 >  subroutine getRlist(thisrlist,rl2,status)
236      real( kind = dp ), intent(out) :: thisrlist
237 <    real( kind = dp ), intent(out), optional :: rlist2
237 >    real( kind = dp ), intent(out), optional :: rl2
238  
239      integer, optional :: status
240  
241      if (present(status)) status = 0
242  
243 <    if (.not.setSim ) then
243 >    if (.not.simulation_setup_complete ) then
244         if (present(status)) status = -1
245         return
246      end if
247      
248      thisrlist = thisSim%rlist
249 <    if(present(rlist2)) rlist2 = thisSim%rlistsq
249 >    if(present(rl2)) rl2 = rlist2
250    end subroutine getRlist
251  
252    function getRrf() result(rrf)
# Line 116 | Line 258 | contains
258      real( kind = dp ) :: rt
259      rt = thisSim%rt
260    end function getRt
261 +
262 +  function getDielect() result(dielect)
263 +    real( kind = dp ) :: dielect
264 +    dielect = thisSim%dielect
265 +  end function getDielect
266    
267    pure function getNlocal() result(nlocal)
268      integer :: nlocal
269 <    nlocal = thisSim%nLRparticles
269 >    nlocal = natoms
270    end function getNlocal
271 <  
272 <  function doStress() result(do_stress)
273 <    logical :: do_stress
274 <    do_stress = thisSim%do_stress
275 <  end function doStress
276 <  
277 <  function isEnsemble(this_ensemble) result(is_this_ensemble)
278 <    character(len = *) :: this_ensemble
279 <    logical :: is_this_ensemble
280 <    is_this_ensemble = .false.
281 <    if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true.
282 <  end function isEnsemble
283 <  
284 <  function returnEnsemble() result(thisEnsemble)
285 <    character (len = len(thisSim%ensemble)) :: thisEnsemble
286 <    thisEnsemble = thisSim%ensemble
287 <  end function returnEnsemble
288 <  
289 <  function returnMixingRules() result(thisMixingRule)
290 <    character (len = len(thisSim%ensemble)) :: thisMixingRule
291 <    thisMixingRule = thisSim%MixingRule
292 <  end function returnMixingRules
293 <  
294 <  function isPBC() result(PBCset)
295 <    logical :: PBCset
296 <    PBCset = .false.
297 <    if (thisSim%use_pbc) PBCset = .true.
298 <  end function isPBC
271 >    
272 >  function SimUsesPBC() result(doesit)
273 >    logical :: doesit
274 >    doesit = thisSim%SIM_uses_PBC
275 >  end function SimUsesPBC
276 >
277 >  function SimUsesLJ() result(doesit)
278 >    logical :: doesit
279 >    doesit = thisSim%SIM_uses_LJ
280 >  end function SimUsesLJ
281 >
282 >  function SimUsesSticky() result(doesit)
283 >    logical :: doesit
284 >    doesit = thisSim%SIM_uses_sticky
285 >  end function SimUsesSticky
286 >
287 >  function SimUsesDipoles() result(doesit)
288 >    logical :: doesit
289 >    doesit = thisSim%SIM_uses_dipoles
290 >  end function SimUsesDipoles
291 >
292 >  function SimUsesRF() result(doesit)
293 >    logical :: doesit
294 >    doesit = thisSim%SIM_uses_RF
295 >  end function SimUsesRF
296 >
297 >  function SimUsesGB() result(doesit)
298 >    logical :: doesit
299 >    doesit = thisSim%SIM_uses_GB
300 >  end function SimUsesGB
301 >
302 >  function SimUsesEAM() result(doesit)
303 >    logical :: doesit
304 >    doesit = thisSim%SIM_uses_EAM
305 >  end function SimUsesEAM
306 >
307 >  function SimUsesDirectionalAtoms() result(doesit)
308 >    logical :: doesit
309 >    doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. &
310 >         thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF
311 >  end function SimUsesDirectionalAtoms
312 >
313 >  function SimRequiresPrepairCalc() result(doesit)
314 >    logical :: doesit
315 >    doesit = thisSim%SIM_uses_EAM
316 >  end function SimRequiresPrepairCalc
317 >
318 >  function SimRequiresPostpairCalc() result(doesit)
319 >    logical :: doesit
320 >    doesit = thisSim%SIM_uses_RF
321 >  end function SimRequiresPostpairCalc
322    
323 <  pure function getStringLen() result (thislen)
324 <    integer :: thislen    
325 <    thislen = string_len
326 <  end function getStringLen
323 >  subroutine setupGlobals(thisStat)
324 >    integer, intent(out) :: thisStat
325 >    integer :: nrow
326 >    integer :: ncol
327 >    integer :: nlocal
328 >    integer :: ndim = 3
329 >    integer :: alloc_stat
330 >    
331 >    thisStat = 0
332 >    
333 > #ifdef IS_MPI
334 >    nrow = getNrow(plan_row)
335 >    ncol = getNcol(plan_col)
336 > #endif
337 >    nlocal = getNlocal()
338 >    
339 >    call freeGlobals()
340 >    
341 > #ifdef IS_MPI
342 >
343 >    allocate(q_Row(ndim,nrow),stat=alloc_stat)
344 >    if (alloc_stat /= 0 ) then
345 >       thisStat = 0
346 >       return
347 >    endif
348 >        
349 >    allocate(q_Col(ndim,ncol),stat=alloc_stat)
350 >    if (alloc_stat /= 0 ) then
351 >       thisStat = 0
352 >       return
353 >    endif
354 >      
355 >    allocate(u_l_Row(ndim,nrow),stat=alloc_stat)
356 >    if (alloc_stat /= 0 ) then
357 >       thisStat = 0
358 >       return
359 >    endif
360 >    
361 >    allocate(u_l_Col(ndim,ncol),stat=alloc_stat)
362 >    if (alloc_stat /= 0 ) then
363 >       thisStat = 0
364 >       return
365 >    endif
366 >    
367 >    allocate(A_row(9,nrow),stat=alloc_stat)
368 >    if (alloc_stat /= 0 ) then
369 >       thisStat = 0
370 >       return
371 >    endif
372 >        
373 >    allocate(A_Col(9,ncol),stat=alloc_stat)
374 >    if (alloc_stat /= 0 ) then
375 >       thisStat = 0
376 >       return
377 >    endif
378 >    
379 >    allocate(pot_row(nrow),stat=alloc_stat)
380 >    if (alloc_stat /= 0 ) then
381 >       thisStat = 0
382 >       return
383 >    endif
384 >    
385 >    allocate(pot_Col(ncol),stat=alloc_stat)
386 >    if (alloc_stat /= 0 ) then
387 >       thisStat = 0
388 >       return
389 >    endif
390 >
391 >    allocate(pot_Temp(nlocal),stat=alloc_stat)
392 >    if (alloc_stat /= 0 ) then
393 >       thisStat = 0
394 >       return
395 >    endif
396 >    
397 >    allocate(f_Row(ndim,nrow),stat=alloc_stat)
398 >    if (alloc_stat /= 0 ) then
399 >       thisStat = 0
400 >       return
401 >    endif
402 >    
403 >    allocate(f_Col(ndim,ncol),stat=alloc_stat)
404 >    if (alloc_stat /= 0 ) then
405 >       thisStat = 0
406 >       return
407 >    endif
408 >    
409 >    allocate(f_Temp(ndim,nlocal),stat=alloc_stat)
410 >    if (alloc_stat /= 0 ) then
411 >       thisStat = 0
412 >       return
413 >    endif
414 >    
415 >    allocate(t_Row(ndim,nrow),stat=alloc_stat)
416 >    if (alloc_stat /= 0 ) then
417 >       thisStat = 0
418 >       return
419 >    endif
420 >    
421 >    allocate(t_Col(ndim,ncol),stat=alloc_stat)
422 >    if (alloc_stat /= 0 ) then
423 >       thisStat = 0
424 >       return
425 >    endif
426 >
427 >    allocate(t_temp(ndim,nlocal),stat=alloc_stat)
428 >    if (alloc_stat /= 0 ) then
429 >       thisStat = 0
430 >       return
431 >    endif
432 >
433 >    allocate(atid_Row(nrow),stat=alloc_stat)
434 >    if (alloc_stat /= 0 ) then
435 >       thisStat = 0
436 >       return
437 >    endif
438 >
439 >    allocate(atid_Col(ncol),stat=alloc_stat)
440 >    if (alloc_stat /= 0 ) then
441 >       thisStat = 0
442 >       return
443 >    endif
444 >
445 >    allocate(rf_Row(ndim,nrow),stat=alloc_stat)
446 >    if (alloc_stat /= 0 ) then
447 >       thisStat = 0
448 >       return
449 >    endif
450 >
451 >    allocate(rf_Col(ndim,ncol),stat=alloc_stat)
452 >    if (alloc_stat /= 0 ) then
453 >       thisStat = 0
454 >       return
455 >    endif
456 >
457 >    allocate(rf_Temp(ndim,nlocal),stat=alloc_stat)
458 >    if (alloc_stat /= 0 ) then
459 >       thisStat = 0
460 >       return
461 >    endif
462 >
463 >
464 > #else
465 >
466 >    allocate(atid(nlocal),stat=alloc_stat)
467 >    if (alloc_stat /= 0 ) then
468 >       thisStat = 0
469 >       return
470 >    end if
471 >
472 > #endif
473 >    
474 >    allocate(rf(ndim,nlocal),stat=alloc_stat)
475 >    if (alloc_stat /= 0 ) then
476 >       thisStat = 0
477 >       return
478 >    endif
479 >
480 >  end subroutine setupGlobals
481    
482 +  subroutine freeGlobals()
483 +    
484 +    !We free in the opposite order in which we allocate in.
485 +
486 +    if (allocated(rf))         deallocate(rf)
487 + #ifdef IS_MPI
488 +    if (allocated(rf_Temp))     deallocate(rf_Temp)
489 +    if (allocated(rf_Col))     deallocate(rf_Col)
490 +    if (allocated(rf_Row))     deallocate(rf_Row)    
491 +    if (allocated(atid_Col))   deallocate(atid_Col)
492 +    if (allocated(atid_Row))   deallocate(atid_Row)
493 +    if (allocated(t_Temp))     deallocate(t_Temp)
494 +    if (allocated(t_Col))      deallocate(t_Col)
495 +    if (allocated(t_Row))      deallocate(t_Row)
496 +    if (allocated(f_Temp))     deallocate(f_Temp)
497 +    if (allocated(f_Col))      deallocate(f_Col)
498 +    if (allocated(f_Row))      deallocate(f_Row)
499 +    if (allocated(pot_Temp))   deallocate(pot_Temp)
500 +    if (allocated(pot_Col))    deallocate(pot_Col)
501 +    if (allocated(pot_Row))    deallocate(pot_Row)
502 +    if (allocated(A_Col))      deallocate(A_Col)
503 +    if (allocated(A_Row))      deallocate(A_Row)
504 +    if (allocated(u_l_Col))    deallocate(u_l_Col)
505 +    if (allocated(u_l_Row))    deallocate(u_l_Row)
506 +    if (allocated(q_Col))      deallocate(q_Col)
507 +    if (allocated(q_Row))      deallocate(q_Row)    
508 + #else    
509 +    if (allocated(atid))       deallocate(atid)    
510 + #endif
511 +        
512 +  end subroutine freeGlobals
513 +  
514   end module simulation

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