atomes 1.1.15
atomes: an atomic scale modeling tool box
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chains.F90
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1! This file is part of the 'atomes' software.
2!
3! 'atomes' is free software: you can redistribute it and/or modify it under the terms
4! of the GNU Affero General Public License as published by the Free Software Foundation,
5! either version 3 of the License, or (at your option) any later version.
6!
7! 'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
8! without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
9! See the GNU General Public License for more details.
10!
11! You should have received a copy of the GNU Affero General Public License along with 'atomes'.
12! If not, see <https://www.gnu.org/licenses/>
13!
14! Copyright (C) 2022-2024 by CNRS and University of Strasbourg
15!
20
21SUBROUTINE setup_cpat_vpat_chain (CONT, VOIS, STR, CPT, VPT)
22
23USE parameters
24
25IMPLICIT NONE
26
27INTEGER, INTENT(IN) :: STR
28INTEGER, DIMENSION(NA,NS), INTENT(IN):: CONT
29INTEGER, DIMENSION(MAXN,NA,NS), INTENT(IN) :: VOIS
30INTEGER, DIMENSION(NA), INTENT(INOUT):: CPT
31INTEGER, DIMENSION(NA,MAXN), INTENT(INOUT) :: VPT
32INTEGER :: RAB, RAC
33
34!do RAB=1, NAT
35! write (6, '("At= ",i4," Neigh= ",i2)') RAB, CONTJ(RAB,STR)
36! do RAC=1, CONTJ(RAB,STR)
37! write (6, '(" i= ",i2," Vois= ",i4)') RAC, VOISJ(RAC,RAB,STR)
38! enddo
39!enddo
40
41cpt(:) = 0
42vpt(:,:) = 0
43
44do rab=1, na
45 cpt(rab) = cont(rab,str)
46 do rac=1, cont(rab,str)
47 vpt(rab,rac) = vois(rac,rab,str)
48 enddo
49enddo
50
51END SUBROUTINE
52
53INTEGER FUNCTION chains()
54
55USE parameters
56
57#ifdef OPENMP
58!$ USE OMP_LIB
59#endif
60IMPLICIT NONE
61
62#ifdef OPENMP
63INTEGER :: numth
64LOGICAL :: doatoms
65#endif
66
67INTERFACE
68 INTEGER FUNCTION rechains ()
69 END FUNCTION
70END INTERFACE
71
72chains = 0
73
74#ifdef OPENMP
75numth = omp_get_max_threads()
76doatoms=.false.
77if (ns.ge.1 .and. ns.lt.numth) then
78 if (numth .ge. 2*(ns-1)) then
79 doatoms=.true.
80 else
81 numth=ns
82 endif
83endif
84
85if (all_atoms) doatoms=.true.
86
87if (doatoms) then
88 if (na.lt.numth) numth=na
89#ifdef DEBUG
90 write (6, *) "OpenMP on atoms, NUMTH= ",numth
91#endif
92 call chains_search_atoms (numth)
93else
94#ifdef DEBUG
95 write (6, *) "OpenMP on MD steps, NUMTH= ",numth
96#endif
97 call chains_search_steps (numth)
98endif
99#else
100call chains_search_steps ()
101#endif
102
103chains = rechains()
104
105END FUNCTION
106
107#ifdef OPENMP
108SUBROUTINE chains_search_atoms (NUMTH)
109
110USE parameters
111
112!$ USE OMP_LIB
113IMPLICIT NONE
114
115INTEGER, INTENT(IN) :: numth
116TYPE (ring), DIMENSION(:), ALLOCATABLE :: the_chain
117INTEGER, DIMENSION(:), ALLOCATABLE :: tring, indte
118INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: savring
119INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: savr
120INTEGER :: lora, lorb, res, ch
121
122INTERFACE
123 INTEGER FUNCTION check_chain (THE_CHAIN, CHAINE, TAE, RSAVED, TRING, INDE, RESL)
124 USE parameters
125 TYPE (ring), DIMENSION(TAILLC), INTENT(IN) :: the_chain
126 INTEGER, INTENT(IN) :: chaine
127 INTEGER, INTENT(INOUT) :: tae
128 INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: rsaved
129 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: tring
130 INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: inde
131 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: resl
132 END FUNCTION
133 RECURSIVE SUBROUTINE inside_chain (THE_CHAIN, CID, TAE, LRA, LRB, NRPAT, RSAVED, TRING, INDE, RESL, CPT, VPT)
134 USE parameters
135 TYPE (ring), DIMENSION(TAILLC), INTENT(INOUT) :: the_chain
136 INTEGER, INTENT(IN) :: cid, lra, lrb
137 INTEGER, INTENT(INOUT) :: tae
138 INTEGER, DIMENSION(NA), INTENT(INOUT) :: nrpat
139 INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: rsaved
140 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: tring
141 INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: inde
142 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: resl
143 INTEGER, DIMENSION(NA), INTENT(IN):: cpt
144 INTEGER, DIMENSION(NA,MAXN), INTENT(IN) :: vpt
145 END SUBROUTINE
146 INTEGER FUNCTION chains_to_ogl (STEP, NRI, RSAVED)
147 USE parameters
148 INTEGER, INTENT(IN) :: step
149 INTEGER, DIMENSION(TAILLC, NS), INTENT(IN) :: nri
150 INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(IN) :: rsaved
151 END FUNCTION
152 INTEGER FUNCTION chains_to_ogl_menu (NRI)
153 USE parameters
154 INTEGER, DIMENSION(TAILLC, NS), INTENT(IN) :: nri
155 END FUNCTION
156END INTERFACE
157
158ch = 0
159if (allocated(nring)) deallocate(nring)
160allocate(nring(taillc,ns), stat=err)
161if (err .ne. 0) then
162 alc_tab="NRING"
163 alc=.true.
164 goto 001
165endif
166nring(:,:) = 0
167if(allocated(savring)) deallocate(savring)
168allocate(savring(taillc,numa,taillc), stat=err)
169if (err .ne. 0) then
170 alc_tab="SAVRING"
171 alc=.true.
172 goto 001
173endif
174if(allocated(cpat)) deallocate(cpat)
175allocate(cpat(na), stat=err)
176if (err .ne. 0) then
177 alc_tab="CPAT"
178 alc=.true.
179 goto 001
180endif
181 if(allocated(vpat)) deallocate(vpat)
182allocate(vpat(na,maxn), stat=err)
183if (err .ne. 0) then
184 alc_tab="VPAT"
185 alc=.true.
186 goto 001
187endif
188
189do i=1, ns
190
191 savring(:,:,:)=0
192 call setup_cpat_vpat_chain (contj, voisj, i, cpat, vpat)
193
194 ! OpenMP on atoms only
195 !$OMP PARALLEL NUM_THREADS(NUMTH) DEFAULT (NONE) &
196 !$OMP& PRIVATE(THE_CHAIN, RPAT, RUNSEARCH, ERR, SAVR, TRING, INDTE, &
197 !$OMP& j, k, l, m, n, o, LORA, LORB, RES, RES_LIST, TAILLE, SAUT) &
198 !$OMP& SHARED(i, p, NUMTH, NS, NA, TLT, NSP, LOT, ISOLATED, CONTJ, VOISJ, CPAT, VPAT, &
199 !$OMP& NUMA, MAXN, ACAC, AAAA, NOHP, TAILLC, TBR, ALC, ALC_TAB, NCELLS, PBC, SAVRING, NRING, ch)
200
201 if (allocated(rpat)) deallocate(rpat)
202 allocate(rpat(na), stat=err)
203 if (err .ne. 0) then
204 alc_tab="RAPT"
205 alc=.true.
206 goto 003
207 endif
208 if(allocated(res_list)) deallocate(res_list)
209 allocate(res_list(taillc), stat=err)
210 if (err .ne. 0) then
211 alc_tab="RES_LIST"
212 alc=.true.
213 goto 003
214 endif
215 if(allocated(indte)) deallocate(indte)
216 allocate(indte(numa), stat=err)
217 if (err .ne. 0) then
218 alc_tab="INDTE"
219 goto 003
220 endif
221 if(allocated(savr)) deallocate(savr)
222 allocate(savr(taillc,numa,taillc), stat=err)
223 if (err .ne. 0) then
224 alc_tab="SAVR"
225 alc=.true.
226 goto 003
227 endif
228 if(allocated(tring)) deallocate(tring)
229 allocate(tring(taillc), stat=err)
230 if (err .ne. 0) then
231 alc_tab="TRING"
232 alc=.true.
233 goto 003
234 endif
235 if(allocated(the_chain)) deallocate(the_chain)
236 allocate(the_chain(taillc), stat=err)
237 if (err .ne. 0) then
238 alc_tab="THE_CHAIN"
239 alc=.true.
240 goto 003
241 endif
242
243 tring(:)=0
244 savr(:,:,:)=0
245 !$OMP DO SCHEDULE(STATIC,NA/NUMTH)
246 do j=1, na
247
248 if (tbr .or. alc) goto 002
249 if (tlt .eq. nsp+1 .or. lot(j) .eq. tlt) then
250
251 if ((isolated .and. cpat(j).eq.1) .or. (.not.isolated .and. (cpat(j).gt.0 .and. cpat(j).ne.2))) then
252
253 do l=1, cpat(j)
254
255 lora=lot(j)
256 lorb=lot(vpat(j,l))
257 if (aaaa) then
258 if (lora .ne. lorb) then
259 runsearch=.false.
260 else
261 runsearch=.true.
262 endif
263 else if (acac) then
264 if (lora .ne. lorb) then
265 runsearch=.true.
266 else
267 runsearch=.false.
268 endif
269 else if (nohp .and. lora.eq.lorb) then
270 runsearch=.false.
271 else
272 runsearch=.true.
273 endif
274
275 if (runsearch) then
276
277 rpat(:) = 0
278 do k=1, cpat(j)
279 rpat(vpat(j,k)) = 1
280 enddo
281 rpat(j)=1
282 the_chain(1)%ATOM=j
283 the_chain(1)%SPEC=lora
284 the_chain(1)%NEIGHBOR=1
285 the_chain(2)%ATOM=vpat(j,l)
286 the_chain(2)%SPEC=lorb
287 the_chain(2)%NEIGHBOR=cpat(vpat(j,l))
288 res_list(:) = 0
289 indte(:) = 0
290 taille=0
291 res = check_chain(the_chain, 2, taille, savr, tring, indte, res_list)
292 if (alc) alc_tab="CHECK_CHAIN"
293 if (tbr .or. alc) goto 002
294 if (cpat(vpat(j,l)) .eq. 2) then
295 call inside_chain (the_chain, 2, taille, lora, lorb, rpat, savr, tring, indte, res_list, cpat, vpat)
296 if (alc) alc_tab="INSIDE_CHAIN"
297 endif
298 if (tbr .or. alc) goto 002
299
300 endif
301 enddo
302 endif
303 endif
304
305 002 continue
306 enddo
307 !$OMP END DO NOWAIT
308 if (tbr .or. alc) goto 003
309 !$OMP CRITICAL
310 do k=2, taillc
311 if (tring(k).gt.0) then
312 if (nring(k,i).gt.0) then
313 o = 0
314 do l=1, tring(k)
315 do m=1, nring(k,i)
316 saut=.true.
317 do n=1, k
318 if (savring(k,m,n) .ne. savr(k,l,n)) then
319 saut=.false.
320 exit
321 endif
322 enddo
323 if (.not.saut) then
324 saut=.true.
325 do n=1, k
326 if (savring(k,m,k-n+1) .ne. savr(k,l,n)) then
327 saut=.false.
328 exit
329 endif
330 enddo
331 endif
332 if (saut) exit
333 enddo
334 if (.not.saut) then
335 o = o + 1
336 if (nring(k,i)+o .gt. numa) then
337 tbr=.true.
338 goto 004
339 endif
340 do m=1, k
341 savring(k,nring(k,i)+o,m) = savr(k,l,m)
342 enddo
343 endif
344 enddo
345 nring(k,i)=nring(k,i)+o
346 else
347 do l=1, tring(k)
348 do m=1, k
349 savring(k,l,m) = savr(k,l,m)
350 enddo
351 enddo
352 nring(k,i) = tring(k)
353 endif
354 endif
355 enddo
356
357 004 continue
358 !$OMP END CRITICAL
359
360 003 continue
361
362 if (allocated(rpat)) deallocate (rpat)
363 if (allocated(res_list)) deallocate (res_list)
364 if (allocated(indte)) deallocate (indte)
365 if (allocated(tring)) deallocate (tring)
366 if (allocated(savr)) deallocate (savr)
367 if (allocated(the_chain)) deallocate (the_chain)
368 !$OMP END PARALLEL
369 if (alc .or. tbr) goto 001
370
371 !do j=2, TAILLC
372 ! write (6, '("s= ",i4,", j= ",i2,", nr(",i2,",",i4,")= ",i2)') i,j,j,i, NRING(j,i)
373 ! if (NRING(j,i) .gt. 0) then
374 ! do k=1, NRING(j,i)
375 ! write (6, *) " k= ",k,", R(o)= ",SAVRING(j,k,1:j)
376 ! enddo
377 ! endif
378 !enddo
379 ch = ch + chains_to_ogl(i, nring, savring)
380
381enddo
382
383001 continue
384
385if (alc) then
386 call show_error ("Impossible to allocate memory"//char(0), &
387 "Subroutine: CHAINS_SEARCH_ATOMS"//char(0), "Table: "//alc_tab(1:len_trim(alc_tab))//char(0))
388endif
389
390if (allocated(cpat)) deallocate (cpat)
391if (allocated(vpat)) deallocate (vpat)
392if (allocated(savring)) deallocate (savring)
393
394if (ch .eq. ns) ch = chains_to_ogl_menu(nring)
395
396END SUBROUTINE
397#endif
398
399#ifdef OPENMP
400SUBROUTINE chains_search_steps (NUMTH)
401
402USE parameters
403!$ USE OMP_LIB
404IMPLICIT NONE
405INTEGER, INTENT(IN) :: numth
406#else
407SUBROUTINE chains_search_steps ()
408
409USE parameters
410IMPLICIT NONE
411#endif
412TYPE (RING), DIMENSION(:), ALLOCATABLE :: THE_CHAIN
413INTEGER, DIMENSION(:), ALLOCATABLE :: TRING, INDTE
414INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: SAVRING
415INTEGER :: RES, LORA, LORB, ch
416
417INTERFACE
418 INTEGER FUNCTION check_chain (THE_CHAIN, CHAINE, TAE, RSAVED, TRING, INDE, RESL)
419 USE parameters
420 TYPE (RING), DIMENSION(TAILLC), INTENT(IN) :: THE_CHAIN
421 INTEGER, INTENT(IN) :: CHAINE
422 INTEGER, INTENT(INOUT) :: TAE
423 INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: RSAVED
424 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: TRING
425 INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: INDE
426 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: RESL
427 END FUNCTION
428 RECURSIVE SUBROUTINE inside_chain (THE_CHAIN, CID, TAE, LRA, LRB, NRPAT, RSAVED, TRING, INDE, RESL, CPT, VPT)
429 USE parameters
430 TYPE (RING), DIMENSION(TAILLC), INTENT(INOUT) :: THE_CHAIN
431 INTEGER, INTENT(IN) :: CID, LRA, LRB
432 INTEGER, INTENT(INOUT) :: TAE
433 INTEGER, DIMENSION(NA), INTENT(INOUT) :: NRPAT
434 INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: RSAVED
435 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: TRING
436 INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: INDE
437 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: RESL
438 INTEGER, DIMENSION(NA), INTENT(IN):: CPT
439 INTEGER, DIMENSION(NA,MAXN), INTENT(IN) :: VPT
440 END SUBROUTINE
441 INTEGER FUNCTION chains_to_ogl (STEP, NRI, RSAVED)
442 USE parameters
443 INTEGER, INTENT(IN) :: STEP
444 INTEGER, DIMENSION(TAILLC, NS), INTENT(IN) :: NRI
445 INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(IN) :: RSAVED
446 END FUNCTION
447 INTEGER FUNCTION chains_to_ogl_menu (NRI)
448 USE parameters
449 INTEGER, DIMENSION(TAILLC, NS), INTENT(IN) :: NRI
450 END FUNCTION
451END INTERFACE
452
453ch = 0
454
455if (allocated(nring)) deallocate(nring)
456allocate(nring(taillc,ns), stat=err)
457if (err .ne. 0) then
458 alc_tab="NRING"
459 alc=.true.
460 goto 001
461endif
462nring(:,:) = 0
463
464#ifdef OPENMP
465! OpenMP on steps only
466!$OMP PARALLEL NUM_THREADS(NUMTH) DEFAULT (NONE) &
467!$OMP& PRIVATE(THE_CHAIN, RPAT, RUNSEARCH, ERR, SAVRING, TRING, INDTE, &
468!$OMP& j, k, l, m, n, o, LORA, LORB, RES, RES_LIST, CPAT, VPAT, TAILLE) &
469!$OMP& SHARED(i, p, NUMTH, NS, NA, TLT, NSP, LOT, ISOLATED, CONTJ, VOISJ, &
470!$OMP& NUMA, MAXN, ACAC, AAAA, NOHP, TAILLC, TBR, ALC, ALC_TAB, NCELLS, PBC, NRING, ch)
471#endif
472
473if(allocated(savring)) deallocate(savring)
474allocate(savring(taillc,numa,taillc), stat=err)
475if (err .ne. 0) then
476 alc_tab="SAVRING"
477 alc=.true.
478 goto 002
479endif
480if(allocated(cpat)) deallocate(cpat)
481allocate(cpat(na), stat=err)
482if (err .ne. 0) then
483 alc_tab="CPAT"
484 alc=.true.
485 goto 002
486endif
487 if(allocated(vpat)) deallocate(vpat)
488allocate(vpat(na,maxn), stat=err)
489if (err .ne. 0) then
490 alc_tab="VPAT"
491 alc=.true.
492 goto 002
493endif
494if (allocated(rpat)) deallocate(rpat)
495allocate(rpat(na), stat=err)
496if (err .ne. 0) then
497 alc_tab="RPAT"
498 alc=.true.
499 goto 002
500endif
501if(allocated(res_list)) deallocate(res_list)
502allocate(res_list(taillc), stat=err)
503if (err .ne. 0) then
504 alc_tab="REST_LIST"
505 alc=.true.
506 goto 002
507endif
508if(allocated(indte)) deallocate(indte)
509allocate(indte(numa), stat=err)
510if (err .ne. 0) then
511 alc_tab="INDTE"
512 goto 002
513endif
514if(allocated(tring)) deallocate(tring)
515allocate(tring(taillc), stat=err)
516if (err .ne. 0) then
517 alc_tab="TRING"
518 alc=.true.
519 goto 002
520endif
521if(allocated(the_chain)) deallocate(the_chain)
522allocate(the_chain(taillc), stat=err)
523if (err .ne. 0) then
524 alc_tab="THE_CHAIN"
525 alc=.true.
526 goto 002
527endif
528
529#ifdef OPENMP
530!$OMP DO SCHEDULE(STATIC,NS/NUMTH)
531#endif
532do i=1, ns
533
534 if (tbr .or. alc) goto 003
535 savring(:,:,:)=0
536 tring(:)=0
537 call setup_cpat_vpat_chain (contj, voisj, i, cpat, vpat)
538
539 do j=1, na
540
541 if (tlt .eq. nsp+1 .or. lot(j) .eq. tlt) then
542
543 if ((isolated .and. cpat(j).eq.1) .or. (.not.isolated .and. (cpat(j).gt.0 .and. cpat(j).ne.2))) then
544
545 do l=1, cpat(j)
546
547 lora=lot(j)
548 lorb=lot(vpat(j,l))
549 if (aaaa) then
550 if (lora .ne. lorb) then
551 runsearch=.false.
552 else
553 runsearch=.true.
554 endif
555 else if (acac) then
556 if (lora .ne. lorb) then
557 runsearch=.true.
558 else
559 runsearch=.false.
560 endif
561 else if (nohp .and. lora.eq.lorb) then
562 runsearch=.false.
563 else
564 runsearch=.true.
565 endif
566
567 if (runsearch) then
568
569 rpat(:) = 0
570 do k=1, cpat(j)
571 rpat(vpat(j,k)) = 1
572 enddo
573 rpat(j)=1
574 the_chain(1)%ATOM=j
575 the_chain(1)%SPEC=lora
576 the_chain(1)%NEIGHBOR=1
577 the_chain(2)%ATOM=vpat(j,l)
578 the_chain(2)%SPEC=lorb
579 the_chain(2)%NEIGHBOR=cpat(vpat(j,l))
580 res_list(:) = 0
581 indte(:) = 0
582 taille = 0
583 res = check_chain(the_chain, 2, taille, savring, tring, indte, res_list)
584 if (alc) alc_tab="CHECK_CHAIN"
585 if (tbr .or. alc) goto 003
586 if (cpat(vpat(j,l)) .eq. 2) then
587 call inside_chain (the_chain, 2, taille, lora, lorb, rpat, savring, tring, indte, res_list, cpat, vpat)
588 if (alc) alc_tab="INSIDE_CHAIN"
589 endif
590 if (tbr .or. alc) goto 003
591
592 endif
593 enddo
594 endif
595 endif
596
597 enddo
598
599 do j=1, taillc
600 nring(j,i) = tring(j)
601 enddo
602
603 !do j=2, TAILLC
604 ! write (6, '("s= ",i4,", j= ",i2,", nr(",i2,",",i4,")= ",i2)') i,j,j,i, NRING(j,i)
605 ! if (NRING(j,i) .gt. 0) then
606 ! do k=1, NRING(j,i)
607 ! write (6, *) " k= ",k,", R(o)= ",SAVRING(j,k,1:j)
608 ! enddo
609 ! endif
610 !enddo
611
612 j = chains_to_ogl(i, nring, savring)
613#ifdef OPENMP
614 !$OMP ATOMIC
615#endif
616 ch = ch + j
617
618 003 continue
619
620enddo
621#ifdef OPENMP
622!$OMP END DO NOWAIT
623#endif
624
625002 continue
626
627if (alc) then
628 call show_error ("Impossible to allocate memory"//char(0), &
629 "Subroutine: CHAINS_SEARCH_STEPS"//char(0), "Table: "//alc_tab(1:len_trim(alc_tab))//char(0))
630endif
631
632if (allocated(tring)) deallocate (tring)
633if (allocated(the_chain)) deallocate (the_chain)
634if (allocated(savring)) deallocate (savring)
635if (allocated(cpat)) deallocate (cpat)
636if (allocated(vpat)) deallocate (vpat)
637if (allocated(rpat)) deallocate (rpat)
638if (allocated(res_list)) deallocate (res_list)
639if (allocated(indte)) deallocate (indte)
640
641#ifdef OPENMP
642!$OMP END PARALLEL
643#endif
644
645if (ch .eq. ns) ch = chains_to_ogl_menu(nring)
646
647001 continue
648
649END SUBROUTINE
650
651INTEGER FUNCTION check_chain (THE_CHAIN, CHAINE, TAE, RSAVED, TRING, INDE, RESL)
652
653USE parameters
654
655IMPLICIT NONE
656
657TYPE (ring), DIMENSION(TAILLC), INTENT(IN) :: the_chain
658INTEGER, INTENT(IN) :: chaine
659INTEGER, INTENT(INOUT) :: tae
660INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: rsaved
661INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: tring
662INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: inde
663INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: resl
664INTERFACE
665 SUBROUTINE save_this_chain (THE_CHAIN, TLES, RSAVED, TRING, INDT, RESL)
666 USE parameters
667 TYPE (ring), DIMENSION(TAILLC), INTENT(IN) :: the_chain
668 INTEGER, INTENT(IN) :: tles
669 INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: rsaved
670 INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: indt
671 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: resl, tring
672 END SUBROUTINE
673 SUBROUTINE del_this_chain (TLED, RSAVED, TRING, RESL, INDT)
674 USE parameters
675 INTEGER, INTENT(IN) :: tled
676 INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: rsaved
677 INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: indt
678 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: resl, tring
679 END
680END INTERFACE
681
682 check_chain = 0
683 if (chaine .ge. tae .and. chaine .le. taillc) then
684 if (tae .gt. 0) call del_this_chain (tae, rsaved, tring, resl, inde)
685 tae=chaine
686 call save_this_chain (the_chain, tae, rsaved, tring, inde, resl)
687 if (tbr .or. alc) check_chain = 1
688 endif
689
690END FUNCTION
691
692RECURSIVE SUBROUTINE inside_chain (THE_CHAIN, CID, TAE, LRA, LRB, &
693 NRPAT, RSAVED, TRING, INDE, RESL, CPT, VPT)
694USE parameters
695
696IMPLICIT NONE
697
698TYPE (ring), DIMENSION(TAILLC), INTENT(INOUT) :: the_chain
699INTEGER, INTENT(IN) :: cid, lra, lrb
700INTEGER, INTENT(INOUT) :: tae
701INTEGER, DIMENSION(NA), INTENT(INOUT) :: nrpat
702INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: rsaved
703INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: tring
704INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: inde
705INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: resl
706INTEGER, DIMENSION(NA), INTENT(IN):: cpt
707INTEGER, DIMENSION(NA,MAXN), INTENT(IN) :: vpt
708INTEGER :: ind, res
709LOGICAL :: addsp
710
711INTERFACE
712 INTEGER FUNCTION check_chain (THE_CHAIN, CHAINE, TAE, RSAVED, TRING, INDE, RESL)
713 USE parameters
714 TYPE (ring), DIMENSION(TAILLC), INTENT(IN) :: the_chain
715 INTEGER, INTENT(IN) :: chaine
716 INTEGER, INTENT(INOUT) :: tae
717 INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: rsaved
718 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: tring
719 INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: inde
720 INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: resl
721 END FUNCTION
722END INTERFACE
723
724if (cid-1 .lt. taillc) then
725
726 do while (the_chain(cid)%NEIGHBOR .ge. 1)
727
728 ind = vpt(the_chain(cid)%ATOM, the_chain(cid)%NEIGHBOR)
729 if (nrpat(ind).eq.0 .and. cpt(ind).ge.1) then
730
731 if (aaaa) then
732 if (the_chain(cid)%SPEC .eq. lot(ind)) then
733 addsp=.true.
734 else
735 addsp=.false.
736 endif
737 else if (acac) then
738 if (mod(cid,2).ne.0 .and. lot(ind).eq.lrb) then
739 addsp=.true.
740 else if (mod(cid,2).eq.0 .and. lot(ind).eq.lra) then
741 addsp=.true.
742 else
743 addsp=.false.
744 endif
745 else if (nohp .and. the_chain(cid)%SPEC.eq.lot(ind)) then
746 addsp=.false.
747 else
748 addsp=.true.
749 endif
750
751 if (addsp .and. ((isolated .and. cpt(ind).le.2) .or. .not.isolated)) then
752 the_chain(cid+1)%ATOM = ind
753 the_chain(cid+1)%SPEC = lot(ind)
754 the_chain(cid+1)%NEIGHBOR = cpt(ind)
755 nrpat(ind)=1
756 res = check_chain(the_chain, cid+1, tae, rsaved, tring, inde, resl)
757 if (tbr .or. alc) goto 001
758 if (res.eq.0 .and. cpt(ind).eq.2) then
759 call inside_chain(the_chain, cid+1, tae, lra, lrb, nrpat, rsaved, tring, inde, resl, cpt, vpt)
760 if (tbr .or. alc) goto 001
761 endif
762 nrpat(ind) = 0
763 endif
764
765 endif
766 the_chain(cid)%NEIGHBOR = the_chain(cid)%NEIGHBOR - 1
767
768 enddo
769
770endif
771
772001 continue
773
774END SUBROUTINE inside_chain
775
776SUBROUTINE save_this_chain (THE_CHAIN, TLES, RSAVED, TRING, INDT, RESL)
777
778USE parameters
779
780IMPLICIT NONE
781
782TYPE (RING), DIMENSION(TAILLC), INTENT(IN) :: THE_CHAIN
783INTEGER, INTENT(IN) :: TLES
784INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: RSAVED
785INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: INDT
786INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: RESL, TRING
787INTEGER :: idx, idy
788LOGICAL :: NEWCHAIN
789INTEGER, DIMENSION(TLES) :: TOSAV
790
791! A ring has been found, we need to check if it has already been found or not
792
793do idx=1, tles
794
795! Creation of two tab first for the numerical sorting of the list
796! The other without sorting for output
797 tosav(idx)=the_chain(idx)%ATOM
798
799enddo
800
801if (tring(tles) .ne. 0) then
802
803 do idx=1, tring(tles)
804! do-loop on existing rings to check if the new on has already been found
805
806 newchain=.false.
807
808 do idy=1, tles
809 if (tosav(idy) .ne. rsaved(tles,idx,idy)) then
810 newchain=.true.
811 exit
812 endif
813 enddo
814
815 if (newchain) then
816 newchain=.false.
817 do idy=1, tles
818 if (tosav(tles-idy+1) .ne. rsaved(tles,idx,idy)) then
819 newchain=.true.
820 exit
821 endif
822 enddo
823 endif
824
825 if (.not.newchain) then
826
827 ! Already been found n-times, increment of the counter
828 indt(idx)=indt(idx)+1
829 exit
830
831 endif
832
833 enddo
834
835else
836
837 newchain=.true.
838
839endif
840
841if (newchain) then
842 resl(tles)=resl(tles)+1
843 tring(tles)=tring(tles)+1
844 if (tring(tles) .gt. numa) then
845 tbr=.true.
846 goto 001
847 endif
848 indt(tring(tles))=indt(tring(tles))+1
849 do idx=1, tles
850 rsaved(tles,tring(tles),idx)=tosav(idx)
851 enddo
852endif
853
854001 continue
855
856END SUBROUTINE
857
858SUBROUTINE del_this_chain (TLED, RSAVED, TRING, RESL, INDT)
859
860USE parameters
861
862IMPLICIT NONE
863
864INTEGER, INTENT(IN) :: TLED
865INTEGER, DIMENSION(TAILLC,NUMA,TAILLC), INTENT(INOUT) :: RSAVED
866INTEGER, DIMENSION(NUMA), INTENT(INOUT) :: INDT
867INTEGER, DIMENSION(TAILLC), INTENT(INOUT) :: RESL, TRING
868INTEGER :: xdel, did
869
870! The max size of the ring possible for the triplet N1-At-N2 has down
871! We have to delete the bigger rings already found for this triplet
872if (resl(tled) .ge. 1) then
873
874 do xdel=0, resl(tled)-1
875
876 do did=1, taillc
877 rsaved(tled,tring(tled)-xdel,did)=0
878 enddo
879 indt(:) = 0
880
881 enddo
882
883 tring(tled)=tring(tled)-resl(tled)
884 resl(tled)=0
885
886endif
887
888END SUBROUTINE
check_chain
integer function check_chain(the_chain, chaine, tae, rsaved, tring, inde, resl)
Definition chains.F90:652
save_this_chain
subroutine save_this_chain(the_chain, tles, rsaved, tring, indt, resl)
Definition chains.F90:777
chains
integer function chains()
Definition chains.F90:54
del_this_chain
subroutine del_this_chain(tled, rsaved, tring, resl, indt)
Definition chains.F90:859
setup_cpat_vpat_chain
subroutine setup_cpat_vpat_chain(cont, vois, str, cpt, vpt)
Definition chains.F90:22
inside_chain
recursive subroutine inside_chain(the_chain, cid, tae, lra, lrb, nrpat, rsaved, tring, inde, resl, cpt, vpt)
Definition chains.F90:694
chains_search_steps
subroutine chains_search_steps()
Definition chains.F90:408
chains_to_ogl_menu
integer function chains_to_ogl_menu(nri)
Definition chains_ogl.F90:102
chains_to_ogl
integer function chains_to_ogl(step, nri, rsaved)
Definition chains_ogl.F90:22
rechains
integer function rechains()
Definition initchains.F90:69
show_error
void show_error(char *error, int val, GtkWidget *win)
show error message
Definition interface.c:293
parameters::taillc
integer taillc
Definition parameters.F90:152
parameters::tbr
logical tbr
Definition parameters.F90:108
parameters::numa
integer numa
Definition parameters.F90:136