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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 329 by gezelter, Wed Mar 12 22:27:59 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 +  real(kind=dp), save :: rcut2 = 0.0_DP
23 +  real(kind=dp), save :: rcut6 = 0.0_DP
24 +  real(kind=dp), save :: rlist2 = 0.0_DP
25  
26 <  public :: wrap
26 > #ifdef IS_MPI
27 >  real( kind = dp ), allocatable, dimension(:,:), public :: q_Row
28 >  real( kind = dp ), allocatable, dimension(:,:), public :: q_Col
29 >  real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row
30 >  real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Col
31 >  real( kind = dp ), allocatable, dimension(:,:), public :: A_Row
32 >  real( kind = dp ), allocatable, dimension(:,:), public :: A_Col
33 >  
34 >  real( kind = dp ), allocatable, dimension(:), public :: pot_Row
35 >  real( kind = dp ), allocatable, dimension(:), public :: pot_Col
36 >  real( kind = dp ), allocatable, dimension(:), public :: pot_Temp
37 >  real( kind = dp ), allocatable, dimension(:,:), public :: f_Row
38 >  real( kind = dp ), allocatable, dimension(:,:), public :: f_Col
39 >  real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp
40 >  real( kind = dp ), allocatable, dimension(:,:), public :: t_Row
41 >  real( kind = dp ), allocatable, dimension(:,:), public :: t_Col
42 >  real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp
43 >  real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row
44 >  real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col
45 >
46 >  integer, allocatable, dimension(:), public :: atid_Row
47 >  integer, allocatable, dimension(:), public :: atid_Col
48 > #else
49 >  real( kind = dp ), allocatable, dimension(:,:), public :: rf
50 >  integer, allocatable, dimension(:), public :: atid
51 > #endif
52 >
53 >  real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp
54 >  real(kind = dp), public :: virial_Temp = 0.0_dp
55 >  
56 >  public :: SimulationSetup
57    public :: getBox
58    public :: getRcut
59    public :: getRlist
60 +  public :: getRrf
61 +  public :: getRt
62 +  public :: getDielect
63    public :: getNlocal
64 <  public :: setSimulation
65 <  public :: isEnsemble
66 <  public :: isPBC
67 <  public :: getStringLen
68 <  public :: returnMixingRules
64 >  public :: SimUsesPBC
65 >  public :: SimUsesLJ
66 >  public :: SimUsesDipoles
67 >  public :: SimUsesSticky
68 >  public :: SimUsesRF
69 >  public :: SimUsesGB
70 >  public :: SimUsesEAM
71 >  public :: SimRequiresPrepairCalc
72 >  public :: SimRequiresPostpairCalc
73  
31 – !  public :: setRcut
32 –
33 –  interface wrap
34 –     module procedure wrap_1d
35 –     module procedure wrap_3d
36 –  end interface
37 –
74    interface getBox
75       module procedure getBox_3d
76       module procedure getBox_dim
77    end interface
78 +  
79 + contains
80 +  
81 +  subroutine SimulationSetup(setThisSim, nComponents, c_idents, &
82 +       nExcludes_local, excludesLocal, nExcludes_global, excludesGlobal, &
83 +       status)
84 +    
85 +    type (simtype) :: setThisSim
86 +    integer, intent(inout) :: nComponents
87 +    integer, dimension(nComponents),intent(inout) :: c_idents
88 +    integer :: nExcludes_local
89 +    integer, dimension(nExcludes_local),intent(inout) :: excludesLocal
90 +    integer :: nExcludes_global
91 +    integer, dimension(nExcludes_global),intent(inout) :: excludesGlobal
92 +    !!  Result status, success = 0, status = -1
93 +    integer, intent(out) :: status
94 +    integer :: i, me, thisStat, alloc_stat, myNode
95  
96 + #ifdef IS_MPI
97 +    integer, allocatable, dimension(:) :: c_idents_Row
98 +    integer, allocatable, dimension(:) :: c_idents_Col
99 +    integer :: nrow
100 +    integer :: ncol
101 + #endif
102  
103 +    simulation_setup_complete = .false.
104 +    status = 0
105  
106 +    ! copy C struct into fortran type
107 +    thisSim = setThisSim
108 +    natoms = nComponents
109 +    rcut2 = thisSim%rcut * thisSim%rcut
110 +    rcut6 = rcut2 * rcut2 * rcut2
111 +    rlist2 = thisSim%rlist * thisSim%rlist
112  
113 < contains
113 > #ifdef IS_MPI
114 >    ! We can only set up forces if mpiSimulation has been setup.
115 >    if (.not. isMPISimSet()) then
116 >       write(default_error,*) "MPI is not set"
117 >       status = -1
118 >       return
119 >    endif
120 >    nrow = getNrow(plan_row)
121 >    ncol = getNcol(plan_col)
122 >    mynode = getMyNode()
123 >    
124 >    allocate(c_idents_Row(nrow),stat=alloc_stat)
125 >    if (alloc_stat /= 0 ) then
126 >       status = -1
127 >       return
128 >    endif
129  
130 <  subroutine setSimulation(setThisSim,error)
131 <    type (simtype) :: setThisSim
132 <    integer :: error
133 <    integer :: alloc_stat
130 >    allocate(c_idents_Col(ncol),stat=alloc_stat)
131 >    if (alloc_stat /= 0 ) then
132 >       status = -1
133 >       return
134 >    endif
135  
136 <    error = 0
137 <    setSim = .true.
136 >    call gather(c_idents, c_idents_Row, plan_row)
137 >    call gather(c_idents, c_idents_Col, plan_col)
138  
139 < ! copy C struct into fortran type
140 <    thisSim = setThisSim
141 <  end subroutine setSimulation
139 >    allocate(atid_Row(nrow),stat=alloc_stat)
140 >    if (alloc_stat /= 0 ) then
141 >       status = -1
142 >       return
143 >    endif
144  
145 <  function getNparticles() result(nparticles)
146 <    integer :: nparticles
147 <    nparticles = thisSim%nLRparticles
148 <  end function getNparticles
145 >    allocate(atid_Col(ncol),stat=alloc_stat)
146 >    if (alloc_stat /= 0 ) then
147 >       status = -1
148 >       return
149 >    endif
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, nComponents
171 +      
172 +       me = getFirstMatchingElement(atypes, "c_ident", c_idents(i))
173 +       atid(i) = me
174 +      
175 +    enddo
176 + #endif
177 +
178 +    call setupGlobals(thisStat)
179 +    if (thisStat /= 0) then
180 +       status = -1
181 +       return
182 +    endif
183 +
184 +    !! Create neighbor lists
185 +    call expandNeighborList(nComponents, thisStat)
186 +    if (thisStat /= 0) then
187 +       status = -1
188 +       return
189 +    endif
190 +    
191 +    if (status == 0) simulation_setup_complete = .true.
192 +      
193 +  end subroutine SimulationSetup
194 +  
195    subroutine change_box_size(new_box_size)
196      real(kind=dp), dimension(3) :: new_box_size
68 –
197      thisSim%box = new_box_size
70 –
198    end subroutine change_box_size
199  
73 –
200    function getBox_3d() result(thisBox)
201      real( kind = dp ), dimension(3) :: thisBox
202      thisBox = thisSim%box
# Line 79 | Line 205 | contains
205    function getBox_dim(dim) result(thisBox)
206      integer, intent(in) :: dim
207      real( kind = dp ) :: thisBox
208 <
208 >    
209      thisBox = thisSim%box(dim)
210    end function getBox_dim
211 <  
212 <
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)
211 >    
212 >  subroutine getRcut(thisrcut,rc2,rc6,status)
213      real( kind = dp ), intent(out) :: thisrcut
214 <    real( kind = dp ), intent(out), optional :: rcut2
215 <    real( kind = dp ), intent(out), optional :: rcut6
214 >    real( kind = dp ), intent(out), optional :: rc2
215 >    real( kind = dp ), intent(out), optional :: rc6
216      integer, optional :: status
217  
218      if (present(status)) status = 0
219 <
220 <    if (.not.setSim ) then
219 >    
220 >    if (.not.simulation_setup_complete ) then
221         if (present(status)) status = -1
222         return
223      end if
224      
225      thisrcut = thisSim%rcut
226 <    if(present(rcut2)) rcut2 = thisSim%rcutsq
227 <    if(present(rcut6)) rcut6 = thisSim%rcut6
135 <
226 >    if(present(rc2)) rc2 = rcut2
227 >    if(present(rc6)) rc6 = rcut6
228    end subroutine getRcut
229    
230 <  
139 <  
140 <
141 <  subroutine getRlist(thisrlist,rlist2,status)
230 >  subroutine getRlist(thisrlist,rl2,status)
231      real( kind = dp ), intent(out) :: thisrlist
232 <    real( kind = dp ), intent(out), optional :: rlist2
232 >    real( kind = dp ), intent(out), optional :: rl2
233  
234      integer, optional :: status
235  
236      if (present(status)) status = 0
237  
238 <    if (.not.setSim ) then
238 >    if (.not.simulation_setup_complete ) then
239         if (present(status)) status = -1
240         return
241      end if
242      
243      thisrlist = thisSim%rlist
244 <    if(present(rlist2)) rlist2 = thisSim%rlistsq
156 <
157 <
244 >    if(present(rl2)) rl2 = rlist2
245    end subroutine getRlist
246 +
247 +  function getRrf() result(rrf)
248 +    real( kind = dp ) :: rrf
249 +    rrf = thisSim%rrf
250 +  end function getRrf
251    
252 <  
252 >  function getRt() result(rt)
253 >    real( kind = dp ) :: rt
254 >    rt = thisSim%rt
255 >  end function getRt
256  
257 < pure function getNlocal() result(nlocal)
257 >  function getDielect() result(dielect)
258 >    real( kind = dp ) :: dielect
259 >    dielect = thisSim%dielect
260 >  end function getDielect
261 >  
262 >  pure function getNlocal() result(nlocal)
263      integer :: nlocal
264 <    nlocal = thisSim%nLRparticles
264 >    nlocal = natoms
265    end function getNlocal
266 +    
267 +  function SimUsesPBC() result(doesit)
268 +    logical :: doesit
269 +    doesit = thisSim%SIM_uses_PBC
270 +  end function SimUsesPBC
271  
272 +  function SimUsesLJ() result(doesit)
273 +    logical :: doesit
274 +    doesit = thisSim%SIM_uses_LJ
275 +  end function SimUsesLJ
276  
277 <  function isEnsemble(this_ensemble) result(is_this_ensemble)
278 <    character(len = *) :: this_ensemble
279 <    logical :: is_this_enemble
280 <    is_this_ensemble = .false.
172 <    if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true.
173 <  end function isEnsemble
277 >  function SimUsesSticky() result(doesit)
278 >    logical :: doesit
279 >    doesit = thisSim%SIM_uses_sticky
280 >  end function SimUsesSticky
281  
282 <  function returnEnsemble() result(thisEnsemble)
283 <    character (len = len(thisSim%ensemble)) :: thisEnsemble
284 <    thisEnsemble = thisSim%ensemble
285 <  end function returnEnsemble
282 >  function SimUsesDipoles() result(doesit)
283 >    logical :: doesit
284 >    doesit = thisSim%SIM_uses_dipoles
285 >  end function SimUsesDipoles
286  
287 <  function returnMixingRules() result(thisMixingRule)
288 <    character (len = len(thisSim%ensemble)) :: thisMixingRule
289 <    thisMixingRule = thisSim%MixingRule
290 <  end function returnMixingRules
287 >  function SimUsesRF() result(doesit)
288 >    logical :: doesit
289 >    doesit = thisSim%SIM_uses_RF
290 >  end function SimUsesRF
291  
292 <  function isPBC() result(PBCset)
293 <    logical :: PBCset
294 <    PBCset = .false.
295 <    if (thisSim%use_pbc) PBCset = .true.
189 <  end function isPBC
292 >  function SimUsesGB() result(doesit)
293 >    logical :: doesit
294 >    doesit = thisSim%SIM_uses_GB
295 >  end function SimUsesGB
296  
297 <  pure function getStringLen() result (thislen)
298 <    integer :: thislen    
299 <    thislen = string_len
300 <  end function setStringLen
297 >  function SimUsesEAM() result(doesit)
298 >    logical :: doesit
299 >    doesit = thisSim%SIM_uses_EAM
300 >  end function SimUsesEAM
301  
302 +  function SimUsesDirectionalAtoms() result(doesit)
303 +    logical :: doesit
304 +    doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. &
305 +         thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF
306 +  end function SimRequiresPrepairCalc
307 +
308 +  function SimRequiresPrepairCalc() result(doesit)
309 +    logical :: doesit
310 +    doesit = thisSim%SIM_uses_EAM
311 +  end function SimRequiresPrepairCalc
312 +
313 +  function SimRequiresPostpairCalc() result(doesit)
314 +    logical :: doesit
315 +    doesit = thisSim%SIM_uses_RF
316 +  end function SimRequiresPostpairCalc
317 +  
318 +  subroutine setupGlobals(thisStat)
319 +    integer, intent(out) :: thisStat
320 +    integer :: nrow
321 +    integer :: ncol
322 +    integer :: nlocal
323 +    integer :: ndim = 3
324 +    integer :: alloc_stat
325 +    
326 +    thisStat = 0
327 +    
328 + #ifdef IS_MPI
329 +    nrow = getNrow(plan_row)
330 +    ncol = getNcol(plan_col)
331 + #endif
332 +    nlocal = getNlocal()
333 +    
334 +    call freeGlobals()
335 +    
336 + #ifdef IS_MPI
337 +
338 +    allocate(q_Row(ndim,nrow),stat=alloc_stat)
339 +    if (alloc_stat /= 0 ) then
340 +       thisStat = 0
341 +       return
342 +    endif
343 +        
344 +    allocate(q_Col(ndim,ncol),stat=alloc_stat)
345 +    if (alloc_stat /= 0 ) then
346 +       thisStat = 0
347 +       return
348 +    endif
349 +      
350 +    allocate(u_l_Row(ndim,nrow),stat=alloc_stat)
351 +    if (alloc_stat /= 0 ) then
352 +       thisStat = 0
353 +       return
354 +    endif
355 +    
356 +    allocate(u_l_Col(ndim,ncol),stat=alloc_stat)
357 +    if (alloc_stat /= 0 ) then
358 +       thisStat = 0
359 +       return
360 +    endif
361 +    
362 +    allocate(A_row(9,nrow),stat=alloc_stat)
363 +    if (alloc_stat /= 0 ) then
364 +       thisStat = 0
365 +       return
366 +    endif
367 +        
368 +    allocate(A_Col(9,ncol),stat=alloc_stat)
369 +    if (alloc_stat /= 0 ) then
370 +       thisStat = 0
371 +       return
372 +    endif
373 +    
374 +    allocate(pot_row(nrow),stat=alloc_stat)
375 +    if (alloc_stat /= 0 ) then
376 +       thisStat = 0
377 +       return
378 +    endif
379 +    
380 +    allocate(pot_Col(ncol),stat=alloc_stat)
381 +    if (alloc_stat /= 0 ) then
382 +       thisStat = 0
383 +       return
384 +    endif
385 +
386 +    allocate(pot_Temp(nlocal),stat=alloc_stat)
387 +    if (alloc_stat /= 0 ) then
388 +       thisStat = 0
389 +       return
390 +    endif
391 +    
392 +    allocate(f_Row(ndim,nrow),stat=alloc_stat)
393 +    if (alloc_stat /= 0 ) then
394 +       thisStat = 0
395 +       return
396 +    endif
397 +    
398 +    allocate(f_Col(ndim,ncol),stat=alloc_stat)
399 +    if (alloc_stat /= 0 ) then
400 +       thisStat = 0
401 +       return
402 +    endif
403 +    
404 +    allocate(f_Temp(ndim,nlocal),stat=alloc_stat)
405 +    if (alloc_stat /= 0 ) then
406 +       thisStat = 0
407 +       return
408 +    endif
409 +    
410 +    allocate(t_Row(ndim,nrow),stat=alloc_stat)
411 +    if (alloc_stat /= 0 ) then
412 +       thisStat = 0
413 +       return
414 +    endif
415 +    
416 +    allocate(t_Col(ndim,ncol),stat=alloc_stat)
417 +    if (alloc_stat /= 0 ) then
418 +       thisStat = 0
419 +       return
420 +    endif
421 +
422 +    allocate(t_temp(ndim,nlocal),stat=alloc_stat)
423 +    if (alloc_stat /= 0 ) then
424 +       thisStat = 0
425 +       return
426 +    endif
427 +
428 +    allocate(atid_Row(nrow),stat=alloc_stat)
429 +    if (alloc_stat /= 0 ) then
430 +       thisStat = 0
431 +       return
432 +    endif
433 +
434 +    allocate(atid_Col(ncol),stat=alloc_stat)
435 +    if (alloc_stat /= 0 ) then
436 +       thisStat = 0
437 +       return
438 +    endif
439 +
440 +    allocate(rf_Row(ndim,nrow),stat=alloc_stat)
441 +    if (alloc_stat /= 0 ) then
442 +       thisStat = 0
443 +       return
444 +    endif
445 +
446 +    allocate(rf_Col(ndim,ncol),stat=alloc_stat)
447 +    if (alloc_stat /= 0 ) then
448 +       thisStat = 0
449 +       return
450 +    endif
451 +
452 +
453 + #else
454 +
455 +    allocate(atid(nlocal),stat=alloc_stat)
456 +    if (alloc_stat /= 0 ) then
457 +       thisStat = 0
458 +       return
459 +    end if
460 +
461 +    allocate(rf(ndim,nlocal),stat=alloc_stat)
462 +    if (alloc_stat /= 0 ) then
463 +       thisStat = 0
464 +       return
465 +    endif
466 +
467 + #endif
468 +
469 +  end subroutine setupGlobals
470 +  
471 +  subroutine freeGlobals()
472 +    
473 +    !We free in the opposite order in which we allocate in.
474 + #ifdef IS_MPI
475 +
476 +    if (allocated(rf_Col))     deallocate(rf_Col)
477 +    if (allocated(rf_Row))     deallocate(rf_Row)    
478 +    if (allocated(atid_Col))   deallocate(atid_Col)
479 +    if (allocated(atid_Row))   deallocate(atid_Row)
480 +    if (allocated(t_Temp))     deallocate(t_Temp)
481 +    if (allocated(t_Col))      deallocate(t_Col)
482 +    if (allocated(t_Row))      deallocate(t_Row)
483 +    if (allocated(f_Temp))     deallocate(f_Temp)
484 +    if (allocated(f_Col))      deallocate(f_Col)
485 +    if (allocated(f_Row))      deallocate(f_Row)
486 +    if (allocated(pot_Temp))   deallocate(pot_Temp)
487 +    if (allocated(pot_Col))    deallocate(pot_Col)
488 +    if (allocated(pot_Row))    deallocate(pot_Row)
489 +    if (allocated(A_Col))      deallocate(A_Col)
490 +    if (allocated(A_Row))      deallocate(A_Row)
491 +    if (allocated(u_l_Col))    deallocate(u_l_Col)
492 +    if (allocated(u_l_Row))    deallocate(u_l_Row)
493 +    if (allocated(q_Col))      deallocate(q_Col)
494 +    if (allocated(q_Row))      deallocate(q_Row)
495 +    
496 + #else
497 +    
498 +    if (allocated(rf))         deallocate(rf)
499 +    if (allocated(atid))       deallocate(atid)
500 +    
501 + #endif
502 +        
503 +  end subroutine freeGlobals
504 +  
505   end module simulation

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