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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 290 by chuckv, Thu Feb 27 21:25:47 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 10 | Line 12 | module simulation
12    PRIVATE
13  
14   #define __FORTRAN90
15 < #include "../headers/fsimulation.h"
15 > #include "fSimulation.h"
16  
17    type (simtype), public :: thisSim
18  
19 <  logical :: setSim = .false.
19 >  logical, save :: simulation_setup_complete = .false.
20  
21 +  integer :: natoms
22 +  integer, public, save :: nExcludes_Global = 0
23 +  integer, public, save :: nExcludes_Local = 0
24  
25 <  public :: wrap
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
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  
31 – !  public :: setRcut
32 –
33 –  interface wrap
34 –     module procedure wrap_1d
35 –     module procedure wrap_3d
36 –  end interface
37 –
81    interface getBox
82       module procedure getBox_3d
83       module procedure getBox_dim
84    end interface
85 +  
86 + contains
87 +  
88 +  subroutine SimulationSetup(setThisSim, nComponents, c_idents, &
89 +       CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, &
90 +       status)    
91 +    type (simtype) :: setThisSim
92 +    integer, intent(inout) :: nComponents
93 +    integer, dimension(nComponents),intent(inout) :: c_idents
94  
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 +    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 < contains
122 >    call setupGlobals(thisStat)
123 >    if (thisStat /= 0) then
124 >       status = -1
125 >       return
126 >    endif
127  
128 <  subroutine setSimulation(setThisSim,error)
129 <    type (simtype) :: setThisSim
130 <    integer :: error
131 <    integer :: alloc_stat
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 <    error = 0
146 <    setSim = .true.
145 >    allocate(c_idents_Col(ncol),stat=alloc_stat)
146 >    if (alloc_stat /= 0 ) then
147 >       status = -1
148 >       return
149 >    endif
150  
151 < ! copy C struct into fortran type
152 <    thisSim = setThisSim
58 <  end subroutine setSimulation
151 >    call gather(c_idents, c_idents_Row, plan_row)
152 >    call gather(c_idents, c_idents_Col, plan_col)
153  
154 <  function getNparticles() result(nparticles)
155 <    integer :: nparticles
156 <    nparticles = thisSim%nLRparticles
157 <  end function getNparticles
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
68 –
203      thisSim%box = new_box_size
204 <
204 >    box = thisSim%box
205    end subroutine change_box_size
206  
73 –
207    function getBox_3d() result(thisBox)
208      real( kind = dp ), dimension(3) :: thisBox
209      thisBox = thisSim%box
# Line 79 | Line 212 | contains
212    function getBox_dim(dim) result(thisBox)
213      integer, intent(in) :: dim
214      real( kind = dp ) :: thisBox
215 <
215 >    
216      thisBox = thisSim%box(dim)
217    end function getBox_dim
218 <  
219 <
87 <  function wrap_1d(r,dim) result(this_wrap)
88 <    
89 <    
90 <    real( kind = DP ) :: r
91 <    real( kind = DP ) :: this_wrap
92 <    integer           :: dim
93 <    
94 <    if (use_pbc) then
95 <       !     this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP)
96 <       this_wrap = r - thisSim%box(dim)*nint(r/thisSim%box(dim))
97 <    else
98 <       this_wrap = r
99 <    endif
100 <    
101 <    return
102 <  end function wrap_1d
103 <
104 <  function wrap_3d(r) result(this_wrap)
105 <    real( kind = dp ), dimension(3), intent(in) :: r
106 <    real( kind = dp ), dimension(3) :: this_wrap
107 <
108 <    
109 <    if (this_sim%use_pbc) then
110 <       !     this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP)
111 <       this_wrap = r - thisSim%box*nint(r/thisSim%box)
112 <    else
113 <       this_wrap = r
114 <    endif
115 <  end function wrap_3d
116 <
117 <  
118 <
119 <  subroutine getRcut(thisrcut,rcut2,rcut6,status)
218 >    
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
135 <
233 >    if(present(rc2)) rc2 = rcut2
234 >    if(present(rc6)) rc6 = rcut6
235    end subroutine getRcut
236    
237 <  
139 <  
140 <
141 <  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
156 <
157 <
251 >    if(present(rl2)) rl2 = rlist2
252    end subroutine getRlist
253 +
254 +  function getRrf() result(rrf)
255 +    real( kind = dp ) :: rrf
256 +    rrf = thisSim%rrf
257 +  end function getRrf
258    
259 <  
259 >  function getRt() result(rt)
260 >    real( kind = dp ) :: rt
261 >    rt = thisSim%rt
262 >  end function getRt
263  
264 < pure function getNlocal() result(nlocal)
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 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 isEnsemble(this_ensemble) result(is_this_ensemble)
285 <    character(len = *) :: this_ensemble
286 <    logical :: is_this_enemble
287 <    is_this_ensemble = .false.
172 <    if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true.
173 <  end function isEnsemble
284 >  function SimUsesSticky() result(doesit)
285 >    logical :: doesit
286 >    doesit = thisSim%SIM_uses_sticky
287 >  end function SimUsesSticky
288  
289 <  function returnEnsemble() result(thisEnsemble)
290 <    character (len = len(thisSim%ensemble)) :: thisEnsemble
291 <    thisEnsemble = thisSim%ensemble
292 <  end function returnEnsemble
289 >  function SimUsesDipoles() result(doesit)
290 >    logical :: doesit
291 >    doesit = thisSim%SIM_uses_dipoles
292 >  end function SimUsesDipoles
293  
294 <  function returnMixingRules() result(thisMixingRule)
295 <    character (len = len(thisSim%ensemble)) :: thisMixingRule
296 <    thisMixingRule = thisSim%MixingRule
297 <  end function returnMixingRules
294 >  function SimUsesRF() result(doesit)
295 >    logical :: doesit
296 >    doesit = thisSim%SIM_uses_RF
297 >  end function SimUsesRF
298  
299 <  function isPBC() result(PBCset)
300 <    logical :: PBCset
301 <    PBCset = .false.
302 <    if (thisSim%use_pbc) PBCset = .true.
189 <  end function isPBC
299 >  function SimUsesGB() result(doesit)
300 >    logical :: doesit
301 >    doesit = thisSim%SIM_uses_GB
302 >  end function SimUsesGB
303  
304 <  pure function getStringLen() result (thislen)
305 <    integer :: thislen    
306 <    thislen = string_len
307 <  end function setStringLen
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 +  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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