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