source/cluster/wham/src-M-homology/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 '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 C
 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","ESAXS"/
 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","WSAXS"/
 269       data nprint_ene /23/
 270       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
 271      &  16,15,17,20,21,24,22,23,25/
 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.CONTROL'
 285       include 'COMMON.CHAIN'
 286       include 'COMMON.INTERACT'
 287       include 'COMMON.LOCAL'
 288       include 'COMMON.SBRIDGE'
 289       include 'COMMON.IOUNITS'
 290       logical scheck,lprint
 291 #ifdef MPL
 292       integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
 293      & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
 294 C... Determine the numbers of start and end SC-SC interaction
 295 C... to deal with by current processor.
 296       lprint=.false.
 297       if (lprint)
 298      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 299       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
 300       MyRank=MyID-(MyGroup-1)*fgProcs
 301       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 302       if (lprint)
 303      &  write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 304      &  ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
 305      &  ' my_sc_inde',my_sc_inde
 306       ind_sctint=0
 307       iatsc_s=0
 308       iatsc_e=0
 309 #endif
 310       lprint=.false.
 311       do i=1,maxres
 312         nint_gr(i)=0
 313         nscp_gr(i)=0
 314         do j=1,maxint_gr
 315           istart(i,1)=0
 316           iend(i,1)=0
 317           ielstart(i)=0
 318           ielend(i)=0
 319           iscpstart(i,1)=0
 320           iscpend(i,1)=0
 321         enddo
 322       enddo
 323       ind_scint=0
 324       ind_scint_old=0
 325 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 326 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 327       do i=nnt,nct-1
 328         scheck=.false.
 329         if (dyn_ss) goto 10
 330         do ii=1,nss
 331           if (ihpb(ii).eq.i+nres) then
 332             scheck=.true.
 333             jj=jhpb(ii)-nres
 334             goto 10
 335           endif
 336         enddo
 337    10   continue
 338 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 339         if (scheck) then
 340           if (jj.eq.i+1) then
 341 #ifdef MPL
 342             write (iout,*) 'jj=i+1'
 343             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 344      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 345 #else
 346             nint_gr(i)=1
 347             istart(i,1)=i+2
 348             iend(i,1)=nct
 349 #endif
 350           else if (jj.eq.nct) then
 351 #ifdef MPL
 352             write (iout,*) 'jj=nct'
 353             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 354      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 355 #else
 356             nint_gr(i)=1
 357             istart(i,1)=i+1
 358             iend(i,1)=nct-1
 359 #endif
 360           else
 361 #ifdef MPL
 362             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 363      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 364             ii=nint_gr(i)+1
 365             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 366      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 367 #else
 368             nint_gr(i)=2
 369             istart(i,1)=i+1
 370             iend(i,1)=jj-1
 371             istart(i,2)=jj+1
 372             iend(i,2)=nct
 373 #endif
 374           endif
 375         else
 376 #ifdef MPL
 377           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 378      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 379 #else
 380           nint_gr(i)=1
 381           istart(i,1)=i+1
 382           iend(i,1)=nct
 383           ind_scint=ind_scint+nct-i
 384 #endif
 385         endif
 386 #ifdef MPL
 387         ind_scint_old=ind_scint
 388 #endif
 389       enddo
 390    12 continue
 391 #ifndef MPL
 392       iatsc_s=nnt
 393       iatsc_e=nct-1
 394 #endif
 395 #ifdef MPL
 396       if (lprint) then
 397         write (iout,*) 'Processor',MyID,' Group',MyGroup
 398         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 399       endif
 400 #endif
 401       if (lprint) then
 402       write (iout,'(a)') 'Interaction array:'
 403       do i=iatsc_s,iatsc_e
 404         write (iout,'(i3,2(2x,2i3))')
 405      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 406       enddo
 407       endif
 408       ispp=2
 409 #ifdef MPL
 410 C Now partition the electrostatic-interaction array
 411       npept=nct-nnt
 412       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 413       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 414       if (lprint)
 415      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 416      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
 417      &               ' my_ele_inde',my_ele_inde
 418       iatel_s=0
 419       iatel_e=0
 420       ind_eleint=0
 421       ind_eleint_old=0
 422       do i=nnt,nct-3
 423         ijunk=0
 424         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
 425      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 426       enddo ! i
 427    13 continue
 428 #else
 429       iatel_s=nnt
 430       iatel_e=nct-3
 431       do i=iatel_s,iatel_e
 432         ielstart(i)=i+2
 433         ielend(i)=nct-1
 434       enddo
 435 #endif
 436       if (lprint) then
 437         write (iout,'(a)') 'Electrostatic interaction array:'
 438         do i=iatel_s,iatel_e
 439           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 440         enddo
 441       endif ! lprint
 442 c     iscp=3
 443       iscp=2
 444 C Partition the SC-p interaction array
 445 #ifdef MPL
 446       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 447       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 448       if (lprint)
 449      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 450      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
 451      &               ' my_scp_inde',my_scp_inde
 452       iatscp_s=0
 453       iatscp_e=0
 454       ind_scpint=0
 455       ind_scpint_old=0
 456       do i=nnt,nct-1
 457         if (i.lt.nnt+iscp) then
 458 cd        write (iout,*) 'i.le.nnt+iscp'
 459           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 460      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
 461      &      iscpend(i,1),*14)
 462         else if (i.gt.nct-iscp) then
 463 cd        write (iout,*) 'i.gt.nct-iscp'
 464           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 465      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 466      &      iscpend(i,1),*14)
 467         else
 468           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 469      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 470      &      iscpend(i,1),*14)
 471           ii=nscp_gr(i)+1
 472           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 473      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
 474      &      iscpend(i,ii),*14)
 475         endif
 476       enddo ! i
 477    14 continue
 478 #else
 479       iatscp_s=nnt
 480       iatscp_e=nct-1
 481       do i=nnt,nct-1
 482         if (i.lt.nnt+iscp) then
 483           nscp_gr(i)=1
 484           iscpstart(i,1)=i+iscp
 485           iscpend(i,1)=nct
 486         elseif (i.gt.nct-iscp) then
 487           nscp_gr(i)=1
 488           iscpstart(i,1)=nnt
 489           iscpend(i,1)=i-iscp
 490         else
 491           nscp_gr(i)=2
 492           iscpstart(i,1)=nnt
 493           iscpend(i,1)=i-iscp
 494           iscpstart(i,2)=i+iscp
 495           iscpend(i,2)=nct
 496         endif
 497       enddo ! i
 498 #endif
 499       if (lprint) then
 500         write (iout,'(a)') 'SC-p interaction array:'
 501         do i=iatscp_s,iatscp_e
 502           write (iout,'(i3,2(2x,2i3))')
 503      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 504         enddo
 505       endif ! lprint
 506 C Partition local interactions
 507 #ifdef MPL
 508       call int_bounds(nres-2,loc_start,loc_end)
 509       loc_start=loc_start+1
 510       loc_end=loc_end+1
 511       call int_bounds(nres-2,ithet_start,ithet_end)
 512       ithet_start=ithet_start+2
 513       ithet_end=ithet_end+2
 514       call int_bounds(nct-nnt-2,iphi_start,iphi_end)
 515       iphi_start=iphi_start+nnt+2
 516       iphi_end=iphi_end+nnt+2
 517       call int_bounds(nres-3,itau_start,itau_end)
 518       itau_start=itau_start+3
 519       itau_end=itau_end+3
 520       call int_bounds(nsaxs,isaxs_start,isaxs_end)
 521       if (lprint) then
 522         write (iout,*) 'Processor:',MyID,
 523      & ' loc_start',loc_start,' loc_end',loc_end,
 524      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 525      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 526         write (*,*) 'Processor:',MyID,
 527      & ' loc_start',loc_start,' loc_end',loc_end,
 528      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 529      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 530       endif
 531       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
 532         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
 533      & nele_int_tot,' electrostatic and ',nscp_int_tot,
 534      & ' SC-p interactions','were distributed among',fgprocs,
 535      & ' fine-grain processors.'
 536       endif
 537 #else
 538       loc_start=2
 539       loc_end=nres-1
 540       ithet_start=3
 541       ithet_end=nres
 542       iphi_start=nnt+3
 543       iphi_end=nct
 544       itau_start=4
 545       itau_end=nres
 546       isaxs_start=1
 547       isaxs_end=nsaxs
 548       write (iout,*) "OSAXS_START",isaxs_start," ISAXS_END",isaxs_end
 549 #endif
 550       return
 551       end
 552 c---------------------------------------------------------------------------
 553       subroutine int_partition(int_index,lower_index,upper_index,atom,
 554      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 555       implicit real*8 (a-h,o-z)
 556       include 'DIMENSIONS'
 557       include 'COMMON.IOUNITS'
 558       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 559      & first_atom,last_atom,int_gr,jat_start,jat_end
 560       logical lprn
 561       lprn=.false.
 562       if (lprn) write (iout,*) 'int_index=',int_index
 563       int_index_old=int_index
 564       int_index=int_index+last_atom-first_atom+1
 565       if (lprn)
 566      &   write (iout,*) 'int_index=',int_index,
 567      &               ' int_index_old',int_index_old,
 568      &               ' lower_index=',lower_index,
 569      &               ' upper_index=',upper_index,
 570      &               ' atom=',atom,' first_atom=',first_atom,
 571      &               ' last_atom=',last_atom
 572       if (int_index.ge.lower_index) then
 573         int_gr=int_gr+1
 574         if (at_start.eq.0) then
 575           at_start=atom
 576           jat_start=first_atom-1+lower_index-int_index_old
 577         else
 578           jat_start=first_atom
 579         endif
 580         if (lprn) write (iout,*) 'jat_start',jat_start
 581         if (int_index.ge.upper_index) then
 582           at_end=atom
 583           jat_end=first_atom-1+upper_index-int_index_old
 584           return1
 585         else
 586           jat_end=last_atom
 587         endif
 588         if (lprn) write (iout,*) 'jat_end',jat_end
 589       endif
 590       return
 591       end
 592 c------------------------------------------------------------------------------
 593       subroutine hpb_partition
 594       implicit real*8 (a-h,o-z)
 595       include 'DIMENSIONS'
 596       include 'COMMON.SBRIDGE'
 597       include 'COMMON.IOUNITS'
 598       link_start=1
 599       link_end=nhpb
 600       link_start_peak=1
 601       link_end_peak=npeak
 602       write (iout,*) 'HPB_PARTITION',
 603      &  ' nhpb',nhpb,' link_start=',link_start,
 604      &  ' link_end',link_end,' link_start_peak',link_start_peak,
 605      &  ' link_end_peak',link_end_peak
 606       return
 607       end
 608 c------------------------------------------------------------------------------
 609       subroutine homology_partition
 610       implicit real*8 (a-h,o-z)
 611       include 'DIMENSIONS'
 612 #ifdef MPI
 613       include 'mpif.h'
 614 #endif
 615       include 'COMMON.SBRIDGE'
 616       include 'COMMON.IOUNITS'
 617 c      include 'COMMON.SETUP'
 618       include 'COMMON.CONTROL'
 619       include 'COMMON.CHAIN'
 620       include 'COMMON.INTERACT'
 621       include 'COMMON.HOMRESTR'
 622       write(iout,*)"homology_partition: lim_odl=",lim_odl,
 623      &   " lim_dih",lim_dih
 624 #ifdef MPL
 625       call int_bounds(lim_odl,link_start_homo,link_end_homo)
 626       call int_bounds(lim_dih,idihconstr_start_homo,
 627      &  idihconstr_end_homo)
 628       idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
 629       idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
 630       if (me.eq.king .or. .not. out1file)
 631      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
 632      &  ' absolute rank',MyRank,
 633      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
 634      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
 635      &  ' idihconstr_start_homo',idihconstr_start_homo,
 636      &  ' idihconstr_end_homo',idihconstr_end_homo
 637 #else
 638       link_start_homo=1
 639       link_end_homo=lim_odl
 640       idihconstr_start_homo=nnt+3
 641       idihconstr_end_homo=lim_dih+nnt-1+3
 642       write (iout,*)
 643      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
 644      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
 645      &  ' idihconstr_start_homo',idihconstr_start_homo,
 646      &  ' idihconstr_end_homo',idihconstr_end_homo
 647 #endif
 648       return
 649       end