source/wham/src-M/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 C
  60 C WHAM files
  61 C
  62       ihist=30
  63       iweight=31
  64       izsc=32
  65 C Lipidic input file for parameters range 60-79
  66       iliptranpar=60
  67 C
  68 C Set default weights of the energy terms.
  69 C
  70       wlong=1.0D0
  71       welec=1.0D0
  72       wtor =1.0D0
  73       wang =1.0D0
  74       wscloc=1.0D0
  75       wstrain=1.0D0
  76 C
  77 C Zero out tables.
  78 C
  79       ndih_constr=0
  80       do i=1,maxres2
  81         do j=1,3
  82           c(j,i)=0.0D0
  83           dc(j,i)=0.0D0
  84         enddo
  85       enddo
  86       do i=1,maxres
  87         do j=1,3
  88           xloc(j,i)=0.0D0
  89         enddo
  90       enddo
  91       do i=1,ntyp
  92         do j=1,ntyp
  93           aa_lip(i,j)=0.0D0
  94           bb_lip(i,j)=0.0D0
  95           aa_aq(i,j)=0.0D0
  96           bb_aq(i,j)=0.0D0
  97           augm(i,j)=0.0D0
  98           sigma(i,j)=0.0D0
  99           r0(i,j)=0.0D0
 100           chi(i,j)=0.0D0
 101         enddo
 102         do j=1,2
 103           bad(i,j)=0.0D0
 104         enddo
 105         chip(i)=0.0D0
 106         alp(i)=0.0D0
 107         sigma0(i)=0.0D0
 108         sigii(i)=0.0D0
 109         rr0(i)=0.0D0
 110         a0thet(i)=0.0D0
 111         do j=1,2
 112          do ichir1=-1,1
 113           do ichir2=-1,1
 114           athet(j,i,ichir1,ichir2)=0.0D0
 115           bthet(j,i,ichir1,ichir2)=0.0D0
 116           enddo
 117          enddo
 118         enddo
 119         do j=0,3
 120           polthet(j,i)=0.0D0
 121         enddo
 122         do j=1,3
 123           gthet(j,i)=0.0D0
 124         enddo
 125         theta0(i)=0.0D0
 126         sig0(i)=0.0D0
 127         sigc0(i)=0.0D0
 128         do j=1,maxlob
 129           bsc(j,i)=0.0D0
 130           do k=1,3
 131             censc(k,j,i)=0.0D0
 132           enddo
 133           do k=1,3
 134             do l=1,3
 135               gaussc(l,k,j,i)=0.0D0
 136             enddo
 137           enddo
 138           nlob(i)=0
 139         enddo
 140       enddo
 141       nlob(ntyp1)=0
 142       dsc(ntyp1)=0.0D0
 143       do i=-maxtor,maxtor
 144         itortyp(i)=0
 145        do iblock=1,2
 146         do j=-maxtor,maxtor
 147           do k=1,maxterm
 148             v1(k,j,i,iblock)=0.0D0
 149             v2(k,j,i,iblock)=0.0D0
 150           enddo
 151         enddo
 152         enddo
 153       enddo
 154       do iblock=1,2
 155        do i=-maxtor,maxtor
 156         do j=-maxtor,maxtor
 157          do k=-maxtor,maxtor
 158           do l=1,maxtermd_1
 159             v1c(1,l,i,j,k,iblock)=0.0D0
 160             v1s(1,l,i,j,k,iblock)=0.0D0
 161             v1c(2,l,i,j,k,iblock)=0.0D0
 162             v1s(2,l,i,j,k,iblock)=0.0D0
 163           enddo !l
 164           do l=1,maxtermd_2
 165            do m=1,maxtermd_2
 166             v2c(m,l,i,j,k,iblock)=0.0D0
 167             v2s(m,l,i,j,k,iblock)=0.0D0
 168            enddo !m
 169           enddo !l
 170         enddo !k
 171        enddo !j
 172       enddo !i
 173       enddo !iblock
 174       do i=1,maxres
 175         itype(i)=0
 176         itel(i)=0
 177       enddo
 178 C Initialize the bridge arrays
 179       ns=0
 180       nss=0
 181       nhpb=0
 182       do i=1,maxss
 183         iss(i)=0
 184       enddo
 185       do i=1,maxdim
 186         dhpb(i)=0.0D0
 187       enddo
 188       do i=1,maxres
 189         ihpb(i)=0
 190         jhpb(i)=0
 191         dyn_ss_mask(i)=.false.
 192       enddo
 193 C
 194 C Initialize timing.
 195 C
 196       call set_timers
 197 C
 198 C Initialize variables used in minimization.
 199 C
 200 c     maxfun=5000
 201 c     maxit=2000
 202       maxfun=500
 203       maxit=200
 204       tolf=1.0D-2
 205       rtolf=5.0D-4
 206 C
 207 C Initialize the variables responsible for the mode of gradient storage.
 208 C
 209       nfl=0
 210       icg=1
 211       do i=1,14
 212         do j=1,14
 213           if (print_order(i).eq.j) then
 214             iw(print_order(i))=j
 215             goto 1121
 216           endif
 217         enddo
 218 1121    continue
 219       enddo
 220       calc_grad=.false.
 221 C Set timers and counters for the respective routines
 222       t_func = 0.0d0
 223       t_grad = 0.0d0
 224       t_fhel = 0.0d0
 225       t_fbet = 0.0d0
 226       t_ghel = 0.0d0
 227       t_gbet = 0.0d0
 228       t_viol = 0.0d0
 229       t_gviol = 0.0d0
 230       n_func = 0
 231       n_grad = 0
 232       n_fhel = 0
 233       n_fbet = 0
 234       n_ghel = 0
 235       n_gbet = 0
 236       n_viol = 0
 237       n_gviol = 0
 238       n_map = 0
 239 #ifndef SPLITELE
 240       nprint_ene=nprint_ene-1
 241 #endif
 242       return
 243       end
 244 c-------------------------------------------------------------------------
 245       block data nazwy
 246       implicit real*8 (a-h,o-z)
 247       include 'DIMENSIONS'
 248       include 'DIMENSIONS.ZSCOPT'
 249       include 'COMMON.NAMES'
 250       include 'COMMON.WEIGHTS'
 251       include 'COMMON.FFIELD'
 252       data restyp /
 253      &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
 254      & 'DSG','DGN','DSN','DTH',
 255      &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
 256      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 257      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
 258      &'AIB','ABU','D'/
 259       data onelet /
 260      &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
 261      &'a','y','w','v','l','i','f','m','c','x',
 262      &'C','M','F','I','L','V','W','Y','A','G','T',
 263      &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
 264       data potname /'LJ','LJK','BP','GB','GBV'/
 265       data ename /
 266      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 267      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 268      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
 269      &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
 270      &   "EAFM","ETHETC","ESHIELD","ESAXS"/
 271       data wname /
 272      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 273      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 274      &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
 275      &   "WLIPTRAN","WAFM","WTHETC","WSHIELD","WSAXS"/
 276       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
 277      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
 278      &    0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0/
 279       data nprint_ene /22/
 280       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
 281      &  16,15,17,20,21,24,22,23,26/
 282       end
 283 c---------------------------------------------------------------------------
 284       subroutine init_int_table
 285       implicit real*8 (a-h,o-z)
 286       include 'DIMENSIONS'
 287       include 'DIMENSIONS.ZSCOPT'
 288       include 'DIMENSIONS.FREE'
 289 #ifdef MPI
 290       include 'mpif.h'
 291 #endif
 292 #ifdef MP
 293       include 'COMMON.INFO'
 294 #endif
 295       include 'COMMON.CONTROL'
 296       include 'COMMON.CHAIN'
 297       include 'COMMON.INTERACT'
 298       include 'COMMON.LOCAL'
 299       include 'COMMON.SBRIDGE'
 300       include 'COMMON.IOUNITS'
 301       logical scheck,lprint
 302 #ifdef MPL
 303       integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
 304      & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
 305 C... Determine the numbers of start and end SC-SC interaction
 306 C... to deal with by current processor.
 307       lprint=.false.
 308       if (lprint)
 309      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 310       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
 311       MyRank=MyID-(MyGroup-1)*fgProcs
 312       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 313       if (lprint)
 314      &  write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 315      &  ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
 316      &  ' my_sc_inde',my_sc_inde
 317       ind_sctint=0
 318       iatsc_s=0
 319       iatsc_e=0
 320 #endif
 321       lprint=.false.
 322       do i=1,maxres
 323         nint_gr(i)=0
 324         nscp_gr(i)=0
 325         do j=1,maxint_gr
 326           istart(i,1)=0
 327           iend(i,1)=0
 328           ielstart(i)=0
 329           ielend(i)=0
 330           iscpstart(i,1)=0
 331           iscpend(i,1)=0
 332         enddo
 333       enddo
 334       ind_scint=0
 335       ind_scint_old=0
 336 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 337 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 338       do i=nnt,nct-1
 339         scheck=.false.
 340         if (dyn_ss) goto 10
 341         do ii=1,nss
 342           if (ihpb(ii).eq.i+nres) then
 343             scheck=.true.
 344             jj=jhpb(ii)-nres
 345             goto 10
 346           endif
 347         enddo
 348    10   continue
 349 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 350         if (scheck) then
 351           if (jj.eq.i+1) then
 352 #ifdef MPL
 353             write (iout,*) 'jj=i+1'
 354             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 355      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 356 #else
 357             nint_gr(i)=1
 358             istart(i,1)=i+2
 359             iend(i,1)=nct
 360 #endif
 361           else if (jj.eq.nct) then
 362 #ifdef MPL
 363             write (iout,*) 'jj=nct'
 364             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 365      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 366 #else
 367             nint_gr(i)=1
 368             istart(i,1)=i+1
 369             iend(i,1)=nct-1
 370 #endif
 371           else
 372 #ifdef MPL
 373             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 374      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 375             ii=nint_gr(i)+1
 376             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 377      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 378 #else
 379             nint_gr(i)=2
 380             istart(i,1)=i+1
 381             iend(i,1)=jj-1
 382             istart(i,2)=jj+1
 383             iend(i,2)=nct
 384 #endif
 385           endif
 386         else
 387 #ifdef MPL
 388           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 389      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 390 #else
 391           nint_gr(i)=1
 392           istart(i,1)=i+1
 393           iend(i,1)=nct
 394           ind_scint=int_scint+nct-i
 395 #endif
 396         endif
 397 #ifdef MPL
 398         ind_scint_old=ind_scint
 399 #endif
 400       enddo
 401    12 continue
 402 #ifndef MPL
 403       iatsc_s=nnt
 404       iatsc_e=nct-1
 405 #endif
 406 #ifdef MPL
 407       if (lprint) then
 408         write (iout,*) 'Processor',MyID,' Group',MyGroup
 409         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 410       endif
 411 #endif
 412       if (lprint) then
 413       write (iout,'(a)') 'Interaction array:'
 414       do i=iatsc_s,iatsc_e
 415         write (iout,'(i3,2(2x,2i3))')
 416      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 417       enddo
 418       endif
 419       ispp=2
 420 #ifdef MPL
 421 C Now partition the electrostatic-interaction array
 422       npept=nct-nnt
 423       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 424       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 425       if (lprint)
 426      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 427      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
 428      &               ' my_ele_inde',my_ele_inde
 429       iatel_s=0
 430       iatel_e=0
 431       ind_eleint=0
 432       ind_eleint_old=0
 433       do i=nnt,nct-3
 434         ijunk=0
 435         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
 436      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 437       enddo ! i
 438    13 continue
 439 #else
 440       iatel_s=nnt
 441       iatel_e=nct-3
 442       do i=iatel_s,iatel_e
 443         ielstart(i)=i+2
 444         ielend(i)=nct-1
 445       enddo
 446 #endif
 447       if (lprint) then
 448         write (iout,'(a)') 'Electrostatic interaction array:'
 449         do i=iatel_s,iatel_e
 450           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 451         enddo
 452       endif ! lprint
 453 c     iscp=3
 454       iscp=2
 455 C Partition the SC-p interaction array
 456 #ifdef MPL
 457       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 458       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 459       if (lprint)
 460      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 461      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
 462      &               ' my_scp_inde',my_scp_inde
 463       iatscp_s=0
 464       iatscp_e=0
 465       ind_scpint=0
 466       ind_scpint_old=0
 467       do i=nnt,nct-1
 468         if (i.lt.nnt+iscp) then
 469 cd        write (iout,*) 'i.le.nnt+iscp'
 470           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 471      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
 472      &      iscpend(i,1),*14)
 473         else if (i.gt.nct-iscp) then
 474 cd        write (iout,*) 'i.gt.nct-iscp'
 475           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 476      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 477      &      iscpend(i,1),*14)
 478         else
 479           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 480      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 481      &      iscpend(i,1),*14)
 482           ii=nscp_gr(i)+1
 483           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 484      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
 485      &      iscpend(i,ii),*14)
 486         endif
 487       enddo ! i
 488    14 continue
 489 #else
 490       iatscp_s=nnt
 491       iatscp_e=nct-1
 492       do i=nnt,nct-1
 493         if (i.lt.nnt+iscp) then
 494           nscp_gr(i)=1
 495           iscpstart(i,1)=i+iscp
 496           iscpend(i,1)=nct
 497         elseif (i.gt.nct-iscp) then
 498           nscp_gr(i)=1
 499           iscpstart(i,1)=nnt
 500           iscpend(i,1)=i-iscp
 501         else
 502           nscp_gr(i)=2
 503           iscpstart(i,1)=nnt
 504           iscpend(i,1)=i-iscp
 505           iscpstart(i,2)=i+iscp
 506           iscpend(i,2)=nct
 507         endif
 508       enddo ! i
 509 #endif
 510       if (lprint) then
 511         write (iout,'(a)') 'SC-p interaction array:'
 512         do i=iatscp_s,iatscp_e
 513           write (iout,'(i3,2(2x,2i3))')
 514      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 515         enddo
 516       endif ! lprint
 517 C Partition local interactions
 518 #ifdef MPL
 519       call int_bounds(nres-2,loc_start,loc_end)
 520       loc_start=loc_start+1
 521       loc_end=loc_end+1
 522       call int_bounds(nres-2,ithet_start,ithet_end)
 523       ithet_start=ithet_start+2
 524       ithet_end=ithet_end+2
 525       call int_bounds(nct-nnt-2,iphi_start,iphi_end)
 526       iphi_start=iphi_start+nnt+2
 527       iphi_end=iphi_end+nnt+2
 528       call int_bounds(nres-3,itau_start,itau_end)
 529       itau_start=itau_start+3
 530       itau_end=itau_end+3
 531       call int_bounds(nsaxs,isaxs_start,isaxs_end)
 532       if (lprint) then
 533         write (iout,*) 'Processor:',MyID,
 534      & ' loc_start',loc_start,' loc_end',loc_end,
 535      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 536      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 537         write (*,*) 'Processor:',MyID,
 538      & ' loc_start',loc_start,' loc_end',loc_end,
 539      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 540      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 541       endif
 542       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
 543         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
 544      & nele_int_tot,' electrostatic and ',nscp_int_tot,
 545      & ' SC-p interactions','were distributed among',fgprocs,
 546      & ' fine-grain processors.'
 547       endif
 548 #else
 549       loc_start=2
 550       loc_end=nres-1
 551       ithet_start=3
 552       ithet_end=nres
 553       iphi_start=nnt+3
 554       iphi_end=nct
 555       itau_start=4
 556       itau_end=nres
 557       isaxs_start=1
 558       isaxs_end=nsaxs
 559 #endif
 560       return
 561       end
 562 c---------------------------------------------------------------------------
 563       subroutine int_partition(int_index,lower_index,upper_index,atom,
 564      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 565       implicit real*8 (a-h,o-z)
 566       include 'DIMENSIONS'
 567       include 'COMMON.IOUNITS'
 568       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 569      & first_atom,last_atom,int_gr,jat_start,jat_end
 570       logical lprn
 571       lprn=.false.
 572       if (lprn) write (iout,*) 'int_index=',int_index
 573       int_index_old=int_index
 574       int_index=int_index+last_atom-first_atom+1
 575       if (lprn)
 576      &   write (iout,*) 'int_index=',int_index,
 577      &               ' int_index_old',int_index_old,
 578      &               ' lower_index=',lower_index,
 579      &               ' upper_index=',upper_index,
 580      &               ' atom=',atom,' first_atom=',first_atom,
 581      &               ' last_atom=',last_atom
 582       if (int_index.ge.lower_index) then
 583         int_gr=int_gr+1
 584         if (at_start.eq.0) then
 585           at_start=atom
 586           jat_start=first_atom-1+lower_index-int_index_old
 587         else
 588           jat_start=first_atom
 589         endif
 590         if (lprn) write (iout,*) 'jat_start',jat_start
 591         if (int_index.ge.upper_index) then
 592           at_end=atom
 593           jat_end=first_atom-1+upper_index-int_index_old
 594           return1
 595         else
 596           jat_end=last_atom
 597         endif
 598         if (lprn) write (iout,*) 'jat_end',jat_end
 599       endif
 600       return
 601       end
 602 c------------------------------------------------------------------------------
 603       subroutine hpb_partition
 604       implicit real*8 (a-h,o-z)
 605       include 'DIMENSIONS'
 606       include 'COMMON.SBRIDGE'
 607       include 'COMMON.IOUNITS'
 608 #ifdef MPL
 609       include 'COMMON.INFO'
 610       call int_bounds(nhpb,link_start,link_end)
 611 #else
 612       link_start=1
 613       link_end=nhpb
 614 #endif
 615 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 616 cd   &  ' nhpb',nhpb,' link_start=',link_start,
 617 cd   &  ' link_end',link_end
 618       return
 619       end
 620 c------------------------------------------------------------------------------
 621       subroutine homology_partition
 622       implicit real*8 (a-h,o-z)
 623       include 'DIMENSIONS'
 624       include 'DIMENSIONS.ZSCOPT'
 625       include 'DIMENSIONS.FREE'
 626 #ifdef MPI
 627       include 'mpif.h'
 628 #endif
 629       include 'COMMON.SBRIDGE'
 630       include 'COMMON.IOUNITS'
 631 c      include 'COMMON.SETUP'
 632       include 'COMMON.CONTROL'
 633       include 'COMMON.CHAIN'
 634       include 'COMMON.INTERACT'
 635       include 'COMMON.HOMRESTR'
 636       write(iout,*)"homology_partition: lim_odl=",lim_odl,
 637      &   " lim_dih",lim_dih
 638 #ifdef MPL
 639       call int_bounds(lim_odl,link_start_homo,link_end_homo)
 640       call int_bounds(lim_dih,idihconstr_start_homo,
 641      &  idihconstr_end_homo)
 642       idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
 643       idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
 644       if (me.eq.king .or. .not. out1file)
 645      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
 646      &  ' absolute rank',MyRank,
 647      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
 648      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
 649      &  ' idihconstr_start_homo',idihconstr_start_homo,
 650      &  ' idihconstr_end_homo',idihconstr_end_homo
 651 #else
 652       link_start_homo=1
 653       link_end_homo=lim_odl
 654       idihconstr_start_homo=nnt+3
 655       idihconstr_end_homo=lim_dih+nnt-1+3
 656       write (iout,*)
 657      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
 658      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
 659      &  ' idihconstr_start_homo',idihconstr_start_homo,
 660      &  ' idihconstr_end_homo',idihconstr_end_homo
 661 #endif
 662       return
 663       end