rm uscdiff
[unres.git] / source / cluster / wham / src-M / initialize_p.F
1       subroutine initialize
2
3 C Define constants and zero out tables.
4 C
5       implicit real*8 (a-h,o-z)
6       include 'DIMENSIONS'
7       include 'sizesclu.dat'
8 #ifdef MPI
9       include 'mpif.h'
10 #endif
11       include 'COMMON.IOUNITS'
12       include 'COMMON.CHAIN'
13       include 'COMMON.INTERACT'
14       include 'COMMON.GEO'
15       include 'COMMON.LOCAL'
16       include 'COMMON.TORSION'
17       include 'COMMON.FFIELD'
18       include 'COMMON.SBRIDGE'
19       include 'COMMON.MINIM' 
20       include 'COMMON.DERIV'
21       include "COMMON.NAMES"
22       include "COMMON.TIME1"
23 C
24 C The following is just to define auxiliary variables used in angle conversion
25 C
26       pi=4.0D0*datan(1.0D0)
27       dwapi=2.0D0*pi
28       dwapi3=dwapi/3.0D0
29       pipol=0.5D0*pi
30       deg2rad=pi/180.0D0
31       rad2deg=1.0D0/deg2rad
32       angmin=10.0D0*deg2rad
33       Rgas = 1.987D-3
34 C
35 C Define I/O units.
36 C
37       inp=    1
38       iout=   2
39       ipdbin= 3
40       ipdb=   7
41       imol2= 18
42       jplot= 19
43       jstatin=10
44       imol2=  4
45       igeom=  8
46       intin=  9
47       ithep= 11
48       irotam=12
49       itorp= 13
50       itordp= 23
51       ielep= 14
52       isidep=15 
53       isidep1=22
54       iscpp=25
55       icbase=16
56       ifourier=20
57       istat= 17
58       ibond=28
59       isccor=29
60       jrms=30
61       iliptran=60
62 C
63 C Set default weights of the energy terms.
64 C
65       wlong=1.0D0
66       welec=1.0D0
67       wtor =1.0D0
68       wang =1.0D0
69       wscloc=1.0D0
70       wstrain=1.0D0
71 C
72 C Zero out tables.
73 C
74       ndih_constr=0
75       do i=1,maxres2
76         do j=1,3
77           c(j,i)=0.0D0
78           dc(j,i)=0.0D0
79         enddo
80       enddo
81       do i=1,maxres
82         do j=1,3
83           xloc(j,i)=0.0D0
84         enddo
85       enddo
86       do i=1,ntyp
87         do j=1,ntyp
88           aa_aq(i,j)=0.0D0
89           bb_aq(i,j)=0.0D0
90           aa_lip(i,j)=0.0D0
91           bb_lip(i,j)=0.0D0
92           augm(i,j)=0.0D0
93           sigma(i,j)=0.0D0
94           r0(i,j)=0.0D0
95           chi(i,j)=0.0D0
96         enddo
97         do j=1,2
98           bad(i,j)=0.0D0
99         enddo
100         chip(i)=0.0D0
101         alp(i)=0.0D0
102         sigma0(i)=0.0D0
103         sigii(i)=0.0D0
104         rr0(i)=0.0D0
105         a0thet(i)=0.0D0
106         do j=1,2
107          do ichir1=-1,1
108           do ichir2=-1,1
109           athet(j,i,ichir1,ichir2)=0.0D0
110           bthet(j,i,ichir1,ichir2)=0.0D0
111           enddo
112          enddo
113         enddo
114         do j=0,3
115           polthet(j,i)=0.0D0
116         enddo
117         do j=1,3
118           gthet(j,i)=0.0D0
119         enddo
120         theta0(i)=0.0D0
121         sig0(i)=0.0D0
122         sigc0(i)=0.0D0
123         do j=1,maxlob
124           bsc(j,i)=0.0D0
125           do k=1,3
126             censc(k,j,i)=0.0D0
127           enddo
128           do k=1,3
129             do l=1,3
130               gaussc(l,k,j,i)=0.0D0
131             enddo
132           enddo
133           nlob(i)=0
134         enddo
135       enddo
136       nlob(ntyp1)=0
137       dsc(ntyp1)=0.0D0
138       do i=-maxtor,maxtor
139         itortyp(i)=0
140        do iblock=1,2
141         do j=-maxtor,maxtor
142           do k=1,maxterm
143             v1(k,j,i,iblock)=0.0D0
144             v2(k,j,i,iblock)=0.0D0
145            enddo
146          enddo      
147        enddo
148       enddo
149       do iblock=1,2
150        do i=-maxtor,maxtor
151         do j=-maxtor,maxtor
152          do k=-maxtor,maxtor
153           do l=1,maxtermd_1
154             v1c(1,l,i,j,k,iblock)=0.0D0
155             v1s(1,l,i,j,k,iblock)=0.0D0
156             v1c(2,l,i,j,k,iblock)=0.0D0
157             v1s(2,l,i,j,k,iblock)=0.0D0
158           enddo !l
159           do l=1,maxtermd_2
160            do m=1,maxtermd_2
161             v2c(m,l,i,j,k,iblock)=0.0D0
162             v2s(m,l,i,j,k,iblock)=0.0D0
163            enddo !m
164           enddo !l
165         enddo !k
166        enddo !j
167       enddo !i
168       enddo !iblock
169       do i=1,maxres
170         itype(i)=0
171         itel(i)=0
172       enddo
173 C Initialize the bridge arrays
174       ns=0
175       nss=0 
176       nhpb=0
177       do i=1,maxss
178         iss(i)=0
179       enddo
180       do i=1,maxss
181         dhpb(i)=0.0D0
182       enddo
183       do i=1,maxss
184         ihpb(i)=0
185         jhpb(i)=0
186       enddo
187 C
188 C Initialize timing.
189 C
190       call set_timers
191 C
192 C Initialize variables used in minimization.
193 C   
194 c     maxfun=5000
195 c     maxit=2000
196       maxfun=500
197       maxit=200
198       tolf=1.0D-2
199       rtolf=5.0D-4
200
201 C Initialize the variables responsible for the mode of gradient storage.
202 C
203       nfl=0
204       icg=1
205       do i=1,14
206         do j=1,14
207           if (print_order(i).eq.j) then
208             iw(print_order(i))=j
209             goto 1121
210           endif
211         enddo
212 1121    continue
213       enddo
214       calc_grad=.false.
215 C Set timers and counters for the respective routines
216       t_func = 0.0d0
217       t_grad = 0.0d0
218       t_fhel = 0.0d0
219       t_fbet = 0.0d0
220       t_ghel = 0.0d0
221       t_gbet = 0.0d0
222       t_viol = 0.0d0
223       t_gviol = 0.0d0
224       n_func = 0
225       n_grad = 0
226       n_fhel = 0
227       n_fbet = 0
228       n_ghel = 0
229       n_gbet = 0
230       n_viol = 0
231       n_gviol = 0
232       n_map = 0
233 #ifndef SPLITELE
234       nprint_ene=nprint_ene-1
235 #endif
236       return
237       end
238 c-------------------------------------------------------------------------
239       block data nazwy
240       implicit real*8 (a-h,o-z)
241       include 'DIMENSIONS'
242       include 'sizesclu.dat'
243       include 'COMMON.NAMES'
244       include 'COMMON.FFIELD'
245       data restyp /
246      &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
247      & 'DSG','DGN','DSN','DTH',
248      &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
249      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
250      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
251      &'AIB','ABU','D'/
252       data onelet /
253      &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
254      &'a','y','w','v','l','i','f','m','c','x',
255      &'C','M','F','I','L','V','W','Y','A','G','T',
256      &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
257       data potname /'LJ','LJK','BP','GB','GBV'/
258       data ename /
259      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
260      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
261      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
262      &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
263      &   "EAFM","ETHETC",""/
264       data wname /
265      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
266      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
267      &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
268      &   "WLIPTRAN","WAFM","WTHETC",""/
269       data nprint_ene /22/
270       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
271      &  16,15,17,20,21,24,22,23,0/
272       end 
273 c---------------------------------------------------------------------------
274       subroutine init_int_table
275       implicit real*8 (a-h,o-z)
276       include 'DIMENSIONS'
277       include 'sizesclu.dat'
278 #ifdef MPI
279       include 'mpif.h'
280 #endif
281 #ifdef MPL
282       include 'COMMON.INFO'
283 #endif
284       include 'COMMON.CHAIN'
285       include 'COMMON.INTERACT'
286       include 'COMMON.LOCAL'
287       include 'COMMON.SBRIDGE'
288       include 'COMMON.IOUNITS'
289       logical scheck,lprint
290 #ifdef MPL
291       integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
292      & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
293 C... Determine the numbers of start and end SC-SC interaction 
294 C... to deal with by current processor.
295       lprint=.false.
296       if (lprint)
297      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
298       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
299       MyRank=MyID-(MyGroup-1)*fgProcs
300       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
301       if (lprint)
302      &  write (iout,*) 'Processor',MyID,' MyRank',MyRank,
303      &  ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
304      &  ' my_sc_inde',my_sc_inde
305       ind_sctint=0
306       iatsc_s=0
307       iatsc_e=0
308 #endif
309       lprint=.false.
310       do i=1,maxres
311         nint_gr(i)=0
312         nscp_gr(i)=0
313         do j=1,maxint_gr
314           istart(i,1)=0
315           iend(i,1)=0
316           ielstart(i)=0
317           ielend(i)=0
318           iscpstart(i,1)=0
319           iscpend(i,1)=0    
320         enddo
321       enddo
322       ind_scint=0
323       ind_scint_old=0
324 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
325 cd   &   (ihpb(i),jhpb(i),i=1,nss)
326       do i=nnt,nct-1
327         scheck=.false.
328         if (dyn_ss) goto 10
329         do ii=1,nss
330           if (ihpb(ii).eq.i+nres) then
331             scheck=.true.
332             jj=jhpb(ii)-nres
333             goto 10
334           endif
335         enddo
336    10   continue
337 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
338         if (scheck) then
339           if (jj.eq.i+1) then
340 #ifdef MPL
341             write (iout,*) 'jj=i+1'
342             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
343      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
344 #else
345             nint_gr(i)=1
346             istart(i,1)=i+2
347             iend(i,1)=nct
348 #endif
349           else if (jj.eq.nct) then
350 #ifdef MPL
351             write (iout,*) 'jj=nct'
352             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
353      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
354 #else
355             nint_gr(i)=1
356             istart(i,1)=i+1
357             iend(i,1)=nct-1
358 #endif
359           else
360 #ifdef MPL
361             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
362      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
363             ii=nint_gr(i)+1
364             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
365      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
366 #else
367             nint_gr(i)=2
368             istart(i,1)=i+1
369             iend(i,1)=jj-1
370             istart(i,2)=jj+1
371             iend(i,2)=nct
372 #endif
373           endif
374         else
375 #ifdef MPL
376           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
377      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
378 #else
379           nint_gr(i)=1
380           istart(i,1)=i+1
381           iend(i,1)=nct
382           ind_scint=ind_scint+nct-i
383 #endif
384         endif
385 #ifdef MPL
386         ind_scint_old=ind_scint
387 #endif
388       enddo
389    12 continue
390 #ifndef MPL
391       iatsc_s=nnt
392       iatsc_e=nct-1
393 #endif
394 #ifdef MPL
395       if (lprint) then
396         write (iout,*) 'Processor',MyID,' Group',MyGroup
397         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
398       endif
399 #endif
400       if (lprint) then
401       write (iout,'(a)') 'Interaction array:'
402       do i=iatsc_s,iatsc_e
403         write (iout,'(i3,2(2x,2i3))') 
404      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
405       enddo
406       endif
407       ispp=2
408 #ifdef MPL
409 C Now partition the electrostatic-interaction array
410       npept=nct-nnt
411       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
412       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
413       if (lprint)
414      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
415      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
416      &               ' my_ele_inde',my_ele_inde
417       iatel_s=0
418       iatel_e=0
419       ind_eleint=0
420       ind_eleint_old=0
421       do i=nnt,nct-3
422         ijunk=0
423         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
424      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
425       enddo ! i 
426    13 continue
427 #else
428       iatel_s=nnt
429       iatel_e=nct-3
430       do i=iatel_s,iatel_e
431         ielstart(i)=i+2
432         ielend(i)=nct-1
433       enddo
434 #endif
435       if (lprint) then
436         write (iout,'(a)') 'Electrostatic interaction array:'
437         do i=iatel_s,iatel_e
438           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
439         enddo
440       endif ! lprint
441 c     iscp=3
442       iscp=2
443 C Partition the SC-p interaction array
444 #ifdef MPL
445       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
446       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
447       if (lprint)
448      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
449      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
450      &               ' my_scp_inde',my_scp_inde
451       iatscp_s=0
452       iatscp_e=0
453       ind_scpint=0
454       ind_scpint_old=0
455       do i=nnt,nct-1
456         if (i.lt.nnt+iscp) then
457 cd        write (iout,*) 'i.le.nnt+iscp'
458           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
459      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
460      &      iscpend(i,1),*14)
461         else if (i.gt.nct-iscp) then
462 cd        write (iout,*) 'i.gt.nct-iscp'
463           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
464      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
465      &      iscpend(i,1),*14)
466         else
467           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
468      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
469      &      iscpend(i,1),*14)
470           ii=nscp_gr(i)+1
471           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
472      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
473      &      iscpend(i,ii),*14)
474         endif
475       enddo ! i
476    14 continue
477 #else
478       iatscp_s=nnt
479       iatscp_e=nct-1
480       do i=nnt,nct-1
481         if (i.lt.nnt+iscp) then
482           nscp_gr(i)=1
483           iscpstart(i,1)=i+iscp
484           iscpend(i,1)=nct
485         elseif (i.gt.nct-iscp) then
486           nscp_gr(i)=1
487           iscpstart(i,1)=nnt
488           iscpend(i,1)=i-iscp
489         else
490           nscp_gr(i)=2
491           iscpstart(i,1)=nnt
492           iscpend(i,1)=i-iscp
493           iscpstart(i,2)=i+iscp
494           iscpend(i,2)=nct
495         endif 
496       enddo ! i
497 #endif
498       if (lprint) then
499         write (iout,'(a)') 'SC-p interaction array:'
500         do i=iatscp_s,iatscp_e
501           write (iout,'(i3,2(2x,2i3))') 
502      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
503         enddo
504       endif ! lprint
505 C Partition local interactions
506 #ifdef MPL
507       call int_bounds(nres-2,loc_start,loc_end)
508       loc_start=loc_start+1
509       loc_end=loc_end+1
510       call int_bounds(nres-2,ithet_start,ithet_end)
511       ithet_start=ithet_start+2
512       ithet_end=ithet_end+2
513       call int_bounds(nct-nnt-2,iphi_start,iphi_end) 
514       iphi_start=iphi_start+nnt+2
515       iphi_end=iphi_end+nnt+2
516       call int_bounds(nres-3,itau_start,itau_end)
517       itau_start=itau_start+3
518       itau_end=itau_end+3
519       if (lprint) then 
520         write (iout,*) 'Processor:',MyID,
521      & ' loc_start',loc_start,' loc_end',loc_end,
522      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
523      & ' iphi_start',iphi_start,' iphi_end',iphi_end
524         write (*,*) 'Processor:',MyID,
525      & ' loc_start',loc_start,' loc_end',loc_end,
526      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
527      & ' iphi_start',iphi_start,' iphi_end',iphi_end
528       endif
529       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
530         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
531      & nele_int_tot,' electrostatic and ',nscp_int_tot,
532      & ' SC-p interactions','were distributed among',fgprocs,
533      & ' fine-grain processors.'
534       endif
535 #else
536       loc_start=2
537       loc_end=nres-1
538       ithet_start=3 
539       ithet_end=nres
540       iphi_start=nnt+3
541       iphi_end=nct
542       itau_start=4
543       itau_end=nres
544 #endif
545       return
546       end 
547 c---------------------------------------------------------------------------
548       subroutine int_partition(int_index,lower_index,upper_index,atom,
549      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
550       implicit real*8 (a-h,o-z)
551       include 'DIMENSIONS'
552       include 'COMMON.IOUNITS'
553       integer int_index,lower_index,upper_index,atom,at_start,at_end,
554      & first_atom,last_atom,int_gr,jat_start,jat_end
555       logical lprn
556       lprn=.false.
557       if (lprn) write (iout,*) 'int_index=',int_index
558       int_index_old=int_index
559       int_index=int_index+last_atom-first_atom+1
560       if (lprn) 
561      &   write (iout,*) 'int_index=',int_index,
562      &               ' int_index_old',int_index_old,
563      &               ' lower_index=',lower_index,
564      &               ' upper_index=',upper_index,
565      &               ' atom=',atom,' first_atom=',first_atom,
566      &               ' last_atom=',last_atom
567       if (int_index.ge.lower_index) then
568         int_gr=int_gr+1
569         if (at_start.eq.0) then
570           at_start=atom
571           jat_start=first_atom-1+lower_index-int_index_old
572         else
573           jat_start=first_atom
574         endif
575         if (lprn) write (iout,*) 'jat_start',jat_start
576         if (int_index.ge.upper_index) then
577           at_end=atom
578           jat_end=first_atom-1+upper_index-int_index_old
579           return1
580         else
581           jat_end=last_atom
582         endif
583         if (lprn) write (iout,*) 'jat_end',jat_end
584       endif
585       return
586       end
587 c------------------------------------------------------------------------------
588       subroutine hpb_partition
589       implicit real*8 (a-h,o-z)
590       include 'DIMENSIONS'
591       include 'COMMON.SBRIDGE'
592       include 'COMMON.IOUNITS'
593 #ifdef MPL
594       include 'COMMON.INFO'
595       call int_bounds(nhpb,link_start,link_end)
596 #else
597       link_start=1
598       link_end=nhpb
599 #endif
600 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
601 cd   &  ' nhpb',nhpb,' link_start=',link_start,
602 cd   &  ' link_end',link_end
603       return
604       end
605 c------------------------------------------------------------------------------
606       subroutine homology_partition
607       implicit real*8 (a-h,o-z)
608       include 'DIMENSIONS'
609 #ifdef MPI
610       include 'mpif.h'
611 #endif
612       include 'COMMON.SBRIDGE'
613       include 'COMMON.IOUNITS'
614 c      include 'COMMON.SETUP'
615       include 'COMMON.CONTROL'
616       include 'COMMON.CHAIN'
617       include 'COMMON.INTERACT'
618       include 'COMMON.HOMRESTR'
619       write(iout,*)"homology_partition: lim_odl=",lim_odl,
620      &   " lim_dih",lim_dih
621 #ifdef MPL
622       call int_bounds(lim_odl,link_start_homo,link_end_homo)
623       call int_bounds(lim_dih,idihconstr_start_homo,
624      &  idihconstr_end_homo)
625       idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
626       idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
627       if (me.eq.king .or. .not. out1file)
628      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
629      &  ' absolute rank',MyRank,
630      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
631      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
632      &  ' idihconstr_start_homo',idihconstr_start_homo,
633      &  ' idihconstr_end_homo',idihconstr_end_homo
634 #else
635       link_start_homo=1
636       link_end_homo=lim_odl
637       idihconstr_start_homo=nnt+3
638       idihconstr_end_homo=lim_dih+nnt-1+3
639       write (iout,*)
640      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
641      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
642      &  ' idihconstr_start_homo',idihconstr_start_homo,
643      &  ' idihconstr_end_homo',idihconstr_end_homo
644 #endif
645       return
646       end