source/wham/src/initialize_p.F

   1       subroutine initialize
   2 C
   3 C Define constants and zero out tables.
   4 C
   5       implicit real*8 (a-h,o-z)
   6       include 'DIMENSIONS'
   7       include 'DIMENSIONS.ZSCOPT'
   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.WEIGHTS"
  22       include "COMMON.NAMES"
  23       include "COMMON.TIME1"
  24 C
  25 C The following is just to define auxiliary variables used in angle conversion
  26 C
  27       pi=4.0D0*datan(1.0D0)
  28       dwapi=2.0D0*pi
  29       dwapi3=dwapi/3.0D0
  30       pipol=0.5D0*pi
  31       deg2rad=pi/180.0D0
  32       rad2deg=1.0D0/deg2rad
  33       angmin=10.0D0*deg2rad
  34 C
  35 C Define I/O units.
  36 C
  37       inp=    1
  38       iout=   2
  39       ipdbin= 3
  40       ipdb=   7
  41       imol2=  4
  42       igeom=  8
  43       intin=  9
  44       ithep= 11
  45       irotam=12
  46       itorp= 13
  47       itordp= 23
  48       ielep= 14
  49       isidep=15
  50       isidep1=22
  51       iscpp=25
  52       icbase=16
  53       ifourier=20
  54       istat= 17
  55       ientin=18
  56       ientout=19
  57       ibond=28
  58       isccor=29
  59       ientin=38
  60 C
  61 C WHAM files
  62 C
  63       ihist=30
  64       iweight=31
  65       izsc=32
  66 C
  67 C Set default weights of the energy terms.
  68 C
  69       wlong=1.0D0
  70       welec=1.0D0
  71       wtor =1.0D0
  72       wang =1.0D0
  73       wscloc=1.0D0
  74       wstrain=1.0D0
  75 C
  76 C Zero out tables.
  77 C
  78       ndih_constr=0
  79       do i=1,maxres2
  80         do j=1,3
  81           c(j,i)=0.0D0
  82           dc(j,i)=0.0D0
  83         enddo
  84       enddo
  85       do i=1,maxres
  86         do j=1,3
  87           xloc(j,i)=0.0D0
  88         enddo
  89       enddo
  90       do i=1,ntyp
  91         do j=1,ntyp
  92           aa(i,j)=0.0D0
  93           bb(i,j)=0.0D0
  94           augm(i,j)=0.0D0
  95           sigma(i,j)=0.0D0
  96           r0(i,j)=0.0D0
  97           chi(i,j)=0.0D0
  98         enddo
  99         do j=1,2
 100           bad(i,j)=0.0D0
 101         enddo
 102         chip(i)=0.0D0
 103         alp(i)=0.0D0
 104         sigma0(i)=0.0D0
 105         sigii(i)=0.0D0
 106         rr0(i)=0.0D0
 107         a0thet(i)=0.0D0
 108         do j=1,2
 109           athet(j,i)=0.0D0
 110           bthet(j,i)=0.0D0
 111         enddo
 112         do j=0,3
 113           polthet(j,i)=0.0D0
 114         enddo
 115         do j=1,3
 116           gthet(j,i)=0.0D0
 117         enddo
 118         theta0(i)=0.0D0
 119         sig0(i)=0.0D0
 120         sigc0(i)=0.0D0
 121         do j=1,maxlob
 122           bsc(j,i)=0.0D0
 123           do k=1,3
 124             censc(k,j,i)=0.0D0
 125           enddo
 126           do k=1,3
 127             do l=1,3
 128               gaussc(l,k,j,i)=0.0D0
 129             enddo
 130           enddo
 131           nlob(i)=0
 132         enddo
 133       enddo
 134       nlob(ntyp1)=0
 135       dsc(ntyp1)=0.0D0
 136       do i=1,maxtor
 137         itortyp(i)=0
 138         do j=1,maxtor
 139           do k=1,maxterm
 140             v1(k,j,i)=0.0D0
 141             v2(k,j,i)=0.0D0
 142           enddo
 143         enddo
 144       enddo
 145       do i=1,maxres
 146         itype(i)=0
 147         itel(i)=0
 148       enddo
 149 C Initialize the bridge arrays
 150       ns=0
 151       nss=0
 152       nhpb=0
 153       do i=1,maxss
 154         iss(i)=0
 155       enddo
 156       do i=1,maxdim
 157         dhpb(i)=0.0D0
 158       enddo
 159       do i=1,maxres
 160         ihpb(i)=0
 161         jhpb(i)=0
 162       enddo
 163       do i=1,maxres
 164         dyn_ss_mask(i)=.false.
 165       enddo
 166 C
 167 C Initialize timing.
 168 C
 169       call set_timers
 170 C
 171 C Initialize variables used in minimization.
 172 C
 173 c     maxfun=5000
 174 c     maxit=2000
 175       maxfun=500
 176       maxit=200
 177       tolf=1.0D-2
 178       rtolf=5.0D-4
 179 C
 180 C Initialize the variables responsible for the mode of gradient storage.
 181 C
 182       nfl=0
 183       icg=1
 184       do i=1,14
 185         do j=1,14
 186           if (print_order(i).eq.j) then
 187             iw(print_order(i))=j
 188             goto 1121
 189           endif
 190         enddo
 191 1121    continue
 192       enddo
 193       calc_grad=.false.
 194 C Set timers and counters for the respective routines
 195       t_func = 0.0d0
 196       t_grad = 0.0d0
 197       t_fhel = 0.0d0
 198       t_fbet = 0.0d0
 199       t_ghel = 0.0d0
 200       t_gbet = 0.0d0
 201       t_viol = 0.0d0
 202       t_gviol = 0.0d0
 203       n_func = 0
 204       n_grad = 0
 205       n_fhel = 0
 206       n_fbet = 0
 207       n_ghel = 0
 208       n_gbet = 0
 209       n_viol = 0
 210       n_gviol = 0
 211       n_map = 0
 212 #ifndef SPLITELE
 213       nprint_ene=nprint_ene-1
 214 #endif
 215       return
 216       end
 217 c-------------------------------------------------------------------------
 218       block data nazwy
 219       implicit real*8 (a-h,o-z)
 220       include 'DIMENSIONS'
 221       include 'DIMENSIONS.ZSCOPT'
 222       include 'COMMON.NAMES'
 223       include 'COMMON.WEIGHTS'
 224       include 'COMMON.FFIELD'
 225       data restyp /
 226      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 227      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
 228       data onelet /
 229      &'C','M','F','I','L','V','W','Y','A','G','T',
 230      &'S','Q','N','E','D','H','R','K','P','X'/
 231       data potname /'LJ','LJK','BP','GB','GBV'/
 232       data ename /
 233      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 234      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 235      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
 236      &   "ESTR ","EVDW2_14 ","ESCCOR ", " ","EDIHCNSTR","EHOMOLOGY",
 237      &   "DFA DIS","DFA TOR","DFA NEI","DFA BET"," "/
 238       data wname /
 239      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 240      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 241      &   "WSTRAIN","WVDWPP","WBOND","SCAL14","WSCCOR"," ","WDIHCNSTR",
 242      &   "WHOMOLOGY","WDFAD","WDFAT","WDFAN","WDFAB"," "/
 243       data nprint_ene /24/
 244       data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
 245      & 21,23,24,25,26,0,0,0/
 246       end
 247 c---------------------------------------------------------------------------
 248       subroutine init_int_table
 249       implicit real*8 (a-h,o-z)
 250       include 'DIMENSIONS'
 251       include 'DIMENSIONS.ZSCOPT'
 252 #ifdef MPI
 253       include 'mpif.h'
 254 #endif
 255 #ifdef MP
 256       include 'COMMON.INFO'
 257 #endif
 258       include 'COMMON.CHAIN'
 259       include 'COMMON.INTERACT'
 260       include 'COMMON.LOCAL'
 261       include 'COMMON.SBRIDGE'
 262       include 'COMMON.IOUNITS'
 263       logical scheck,lprint
 264 #ifdef MPL
 265       integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
 266      & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
 267 C... Determine the numbers of start and end SC-SC interaction
 268 C... to deal with by current processor.
 269       lprint=.false.
 270       if (lprint)
 271      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 272       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
 273       MyRank=MyID-(MyGroup-1)*fgProcs
 274       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 275       if (lprint)
 276      &  write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 277      &  ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
 278      &  ' my_sc_inde',my_sc_inde
 279       ind_sctint=0
 280       iatsc_s=0
 281       iatsc_e=0
 282 #endif
 283       lprint=.false.
 284       do i=1,maxres
 285         nint_gr(i)=0
 286         nscp_gr(i)=0
 287         do j=1,maxint_gr
 288           istart(i,1)=0
 289           iend(i,1)=0
 290           ielstart(i)=0
 291           ielend(i)=0
 292           iscpstart(i,1)=0
 293           iscpend(i,1)=0
 294         enddo
 295       enddo
 296       ind_scint=0
 297       ind_scint_old=0
 298 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 299 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 300       do i=nnt,nct-1
 301         scheck=.false.
 302         if (dyn_ss) go to 10
 303         do ii=1,nss
 304           if (ihpb(ii).eq.i+nres) then
 305             scheck=.true.
 306             jj=jhpb(ii)-nres
 307             goto 10
 308           endif
 309         enddo
 310    10   continue
 311 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 312         if (scheck) then
 313           if (jj.eq.i+1) then
 314 #ifdef MPL
 315             write (iout,*) 'jj=i+1'
 316             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 317      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 318 #else
 319             nint_gr(i)=1
 320             istart(i,1)=i+2
 321             iend(i,1)=nct
 322 #endif
 323           else if (jj.eq.nct) then
 324 #ifdef MPL
 325             write (iout,*) 'jj=nct'
 326             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 327      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 328 #else
 329             nint_gr(i)=1
 330             istart(i,1)=i+1
 331             iend(i,1)=nct-1
 332 #endif
 333           else
 334 #ifdef MPL
 335             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 336      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 337             ii=nint_gr(i)+1
 338             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 339      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 340 #else
 341             nint_gr(i)=2
 342             istart(i,1)=i+1
 343             iend(i,1)=jj-1
 344             istart(i,2)=jj+1
 345             iend(i,2)=nct
 346 #endif
 347           endif
 348         else
 349 #ifdef MPL
 350           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 351      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 352 #else
 353           nint_gr(i)=1
 354           istart(i,1)=i+1
 355           iend(i,1)=nct
 356           ind_scint=int_scint+nct-i
 357 #endif
 358         endif
 359 #ifdef MPL
 360         ind_scint_old=ind_scint
 361 #endif
 362       enddo
 363    12 continue
 364 #ifndef MPL
 365       iatsc_s=nnt
 366       iatsc_e=nct-1
 367 #endif
 368 #ifdef MPL
 369       if (lprint) then
 370         write (iout,*) 'Processor',MyID,' Group',MyGroup
 371         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 372       endif
 373 #endif
 374       if (lprint) then
 375       write (iout,'(a)') 'Interaction array:'
 376       do i=iatsc_s,iatsc_e
 377         write (iout,'(i3,2(2x,2i3))')
 378      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 379       enddo
 380       endif
 381       ispp=2
 382 #ifdef MPL
 383 C Now partition the electrostatic-interaction array
 384       npept=nct-nnt
 385       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 386       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 387       if (lprint)
 388      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 389      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
 390      &               ' my_ele_inde',my_ele_inde
 391       iatel_s=0
 392       iatel_e=0
 393       ind_eleint=0
 394       ind_eleint_old=0
 395       do i=nnt,nct-3
 396         ijunk=0
 397         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
 398      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 399       enddo ! i
 400    13 continue
 401 #else
 402       iatel_s=nnt
 403       iatel_e=nct-3
 404       do i=iatel_s,iatel_e
 405         ielstart(i)=i+2
 406         ielend(i)=nct-1
 407       enddo
 408 #endif
 409       if (lprint) then
 410         write (iout,'(a)') 'Electrostatic interaction array:'
 411         do i=iatel_s,iatel_e
 412           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 413         enddo
 414       endif ! lprint
 415 c     iscp=3
 416       iscp=2
 417 C Partition the SC-p interaction array
 418 #ifdef MPL
 419       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 420       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 421       if (lprint)
 422      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 423      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
 424      &               ' my_scp_inde',my_scp_inde
 425       iatscp_s=0
 426       iatscp_e=0
 427       ind_scpint=0
 428       ind_scpint_old=0
 429       do i=nnt,nct-1
 430         if (i.lt.nnt+iscp) then
 431 cd        write (iout,*) 'i.le.nnt+iscp'
 432           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 433      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
 434      &      iscpend(i,1),*14)
 435         else if (i.gt.nct-iscp) then
 436 cd        write (iout,*) 'i.gt.nct-iscp'
 437           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 438      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 439      &      iscpend(i,1),*14)
 440         else
 441           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 442      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 443      &      iscpend(i,1),*14)
 444           ii=nscp_gr(i)+1
 445           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 446      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
 447      &      iscpend(i,ii),*14)
 448         endif
 449       enddo ! i
 450    14 continue
 451 #else
 452       iatscp_s=nnt
 453       iatscp_e=nct-1
 454       do i=nnt,nct-1
 455         if (i.lt.nnt+iscp) then
 456           nscp_gr(i)=1
 457           iscpstart(i,1)=i+iscp
 458           iscpend(i,1)=nct
 459         elseif (i.gt.nct-iscp) then
 460           nscp_gr(i)=1
 461           iscpstart(i,1)=nnt
 462           iscpend(i,1)=i-iscp
 463         else
 464           nscp_gr(i)=2
 465           iscpstart(i,1)=nnt
 466           iscpend(i,1)=i-iscp
 467           iscpstart(i,2)=i+iscp
 468           iscpend(i,2)=nct
 469         endif
 470       enddo ! i
 471 #endif
 472               if (lprint) then
 473         write (iout,'(a)') 'SC-p interaction array:'
 474         do i=iatscp_s,iatscp_e
 475           write (iout,'(i3,2(2x,2i3))')
 476      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 477         enddo
 478       endif ! lprint
 479 C Partition local interactions
 480 #ifdef MPL
 481       call int_bounds(nres-2,loc_start,loc_end)
 482       loc_start=loc_start+1
 483       loc_end=loc_end+1
 484       call int_bounds(nres-2,ithet_start,ithet_end)
 485       ithet_start=ithet_start+2
 486       ithet_end=ithet_end+2
 487       call int_bounds(nct-nnt-2,iphi_start,iphi_end)
 488       iphi_start=iphi_start+nnt+2
 489       iphi_end=iphi_end+nnt+2
 490       call int_bounds(nres-3,itau_start,itau_end)
 491       itau_start=itau_start+3
 492       itau_end=itau_end+3
 493       if (lprint) then
 494         write (iout,*) 'Processor:',MyID,
 495      & ' loc_start',loc_start,' loc_end',loc_end,
 496      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 497      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 498         write (*,*) 'Processor:',MyID,
 499      & ' loc_start',loc_start,' loc_end',loc_end,
 500      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 501      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 502       endif
 503       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
 504         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
 505      & nele_int_tot,' electrostatic and ',nscp_int_tot,
 506      & ' SC-p interactions','were distributed among',fgprocs,
 507      & ' fine-grain processors.'
 508       endif
 509 #else
 510       loc_start=2
 511       loc_end=nres-1
 512       ithet_start=3
 513       ithet_end=nres
 514       iphi_start=nnt+3
 515       iphi_end=nct
 516       itau_start=4
 517       itau_end=nres
 518 #endif
 519       return
 520       end
 521 c---------------------------------------------------------------------------
 522       subroutine int_partition(int_index,lower_index,upper_index,atom,
 523      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 524       implicit real*8 (a-h,o-z)
 525       include 'DIMENSIONS'
 526       include 'COMMON.IOUNITS'
 527       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 528      & first_atom,last_atom,int_gr,jat_start,jat_end
 529       logical lprn
 530       lprn=.false.
 531       if (lprn) write (iout,*) 'int_index=',int_index
 532       int_index_old=int_index
 533       int_index=int_index+last_atom-first_atom+1
 534       if (lprn)
 535      &   write (iout,*) 'int_index=',int_index,
 536      &               ' int_index_old',int_index_old,
 537      &               ' lower_index=',lower_index,
 538      &               ' upper_index=',upper_index,
 539      &               ' atom=',atom,' first_atom=',first_atom,
 540      &               ' last_atom=',last_atom
 541       if (int_index.ge.lower_index) then
 542         int_gr=int_gr+1
 543         if (at_start.eq.0) then
 544           at_start=atom
 545           jat_start=first_atom-1+lower_index-int_index_old
 546         else
 547           jat_start=first_atom
 548         endif
 549         if (lprn) write (iout,*) 'jat_start',jat_start
 550         if (int_index.ge.upper_index) then
 551           at_end=atom
 552           jat_end=first_atom-1+upper_index-int_index_old
 553           return1
 554         else
 555           jat_end=last_atom
 556         endif
 557         if (lprn) write (iout,*) 'jat_end',jat_end
 558       endif
 559       return
 560       end
 561 c------------------------------------------------------------------------------
 562       subroutine hpb_partition
 563       implicit real*8 (a-h,o-z)
 564       include 'DIMENSIONS'
 565       include 'COMMON.SBRIDGE'
 566       include 'COMMON.IOUNITS'
 567 #ifdef MPL
 568       include 'COMMON.INFO'
 569       call int_bounds(nhpb,link_start,link_end)
 570 #else
 571       link_start=1
 572       link_end=nhpb
 573 #endif
 574 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 575 cd   &  ' nhpb',nhpb,' link_start=',link_start,
 576 cd   &  ' link_end',link_end
 577       return
 578       end
 579 c------------------------------------------------------------------------------
 580       subroutine homology_partition
 581       implicit real*8 (a-h,o-z)
 582       include 'DIMENSIONS'
 583       include 'DIMENSIONS.ZSCOPT'
 584       include 'DIMENSIONS.FREE'
 585 #ifdef MPI
 586       include 'mpif.h'
 587 #endif
 588       include 'COMMON.SBRIDGE'
 589       include 'COMMON.IOUNITS'
 590 c      include 'COMMON.SETUP'
 591       include 'COMMON.CONTROL'
 592       include 'COMMON.CHAIN'
 593       include 'COMMON.INTERACT'
 594       include 'COMMON.HOMRESTR'
 595       write(iout,*)"homology_partition: lim_odl=",lim_odl,
 596      &   " lim_dih",lim_dih
 597 #ifdef MPL
 598       call int_bounds(lim_odl,link_start_homo,link_end_homo)
 599       call int_bounds(lim_dih,idihconstr_start_homo,
 600      &  idihconstr_end_homo)
 601       idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
 602       idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
 603       if (me.eq.king .or. .not. out1file)
 604      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
 605      &  ' absolute rank',MyRank,
 606      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
 607      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
 608      &  ' idihconstr_start_homo',idihconstr_start_homo,
 609      &  ' idihconstr_end_homo',idihconstr_end_homo
 610 #else
 611       link_start_homo=1
 612       link_end_homo=lim_odl
 613       idihconstr_start_homo=nnt+3
 614       idihconstr_end_homo=lim_dih+nnt-1+3
 615       write (iout,*)
 616      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
 617      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
 618      &  ' idihconstr_start_homo',idihconstr_start_homo,
 619      &  ' idihconstr_end_homo',idihconstr_end_homo
 620 #endif
 621       return
 622       end