source/cluster/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 '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       ientin=38
  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(i,j)=0.0D0
  89           bb(i,j)=0.0D0
  90           augm(i,j)=0.0D0
  91           sigma(i,j)=0.0D0
  92           r0(i,j)=0.0D0
  93           chi(i,j)=0.0D0
  94         enddo
  95         do j=1,2
  96           bad(i,j)=0.0D0
  97         enddo
  98         chip(i)=0.0D0
  99         alp(i)=0.0D0
 100         sigma0(i)=0.0D0
 101         sigii(i)=0.0D0
 102         rr0(i)=0.0D0
 103         a0thet(i)=0.0D0
 104         do j=1,2
 105           athet(j,i)=0.0D0
 106           bthet(j,i)=0.0D0
 107         enddo
 108         do j=0,3
 109           polthet(j,i)=0.0D0
 110         enddo
 111         do j=1,3
 112           gthet(j,i)=0.0D0
 113         enddo
 114         theta0(i)=0.0D0
 115         sig0(i)=0.0D0
 116         sigc0(i)=0.0D0
 117         do j=1,maxlob
 118           bsc(j,i)=0.0D0
 119           do k=1,3
 120             censc(k,j,i)=0.0D0
 121           enddo
 122           do k=1,3
 123             do l=1,3
 124               gaussc(l,k,j,i)=0.0D0
 125             enddo
 126           enddo
 127           nlob(i)=0
 128         enddo
 129       enddo
 130       nlob(ntyp1)=0
 131       dsc(ntyp1)=0.0D0
 132       do i=1,maxtor
 133         itortyp(i)=0
 134         do j=1,maxtor
 135           do k=1,maxterm
 136             v1(k,j,i)=0.0D0
 137             v2(k,j,i)=0.0D0
 138           enddo
 139         enddo
 140       enddo
 141       do i=1,maxres
 142         itype(i)=0
 143         itel(i)=0
 144       enddo
 145 C Initialize the bridge arrays
 146       ns=0
 147       nss=0
 148       nhpb=0
 149       do i=1,maxss
 150         iss(i)=0
 151       enddo
 152       do i=1,maxss
 153         dhpb(i)=0.0D0
 154       enddo
 155       do i=1,maxss
 156         ihpb(i)=0
 157         jhpb(i)=0
 158       enddo
 159       do i=1,maxres
 160         dyn_ss_mask(i)=.false.
 161       enddo
 162 C
 163 C Initialize timing.
 164 C
 165       call set_timers
 166 C
 167 C Initialize variables used in minimization.
 168 C
 169 c     maxfun=5000
 170 c     maxit=2000
 171       maxfun=500
 172       maxit=200
 173       tolf=1.0D-2
 174       rtolf=5.0D-4
 175 C
 176 C Initialize the variables responsible for the mode of gradient storage.
 177 C
 178       nfl=0
 179       icg=1
 180       do i=1,14
 181         do j=1,14
 182           if (print_order(i).eq.j) then
 183             iw(print_order(i))=j
 184             goto 1121
 185           endif
 186         enddo
 187 1121    continue
 188       enddo
 189       calc_grad=.false.
 190 C Set timers and counters for the respective routines
 191       t_func = 0.0d0
 192       t_grad = 0.0d0
 193       t_fhel = 0.0d0
 194       t_fbet = 0.0d0
 195       t_ghel = 0.0d0
 196       t_gbet = 0.0d0
 197       t_viol = 0.0d0
 198       t_gviol = 0.0d0
 199       n_func = 0
 200       n_grad = 0
 201       n_fhel = 0
 202       n_fbet = 0
 203       n_ghel = 0
 204       n_gbet = 0
 205       n_viol = 0
 206       n_gviol = 0
 207       n_map = 0
 208 #ifndef SPLITELE
 209       nprint_ene=nprint_ene-1
 210 #endif
 211       return
 212       end
 213 c-------------------------------------------------------------------------
 214       block data nazwy
 215       implicit real*8 (a-h,o-z)
 216       include 'DIMENSIONS'
 217       include 'sizesclu.dat'
 218       include 'COMMON.NAMES'
 219       include 'COMMON.FFIELD'
 220       data restyp /
 221      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 222      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
 223       data onelet /
 224      &'C','M','F','I','L','V','W','Y','A','G','T',
 225      &'S','Q','N','E','D','H','R','K','P','X'/
 226       data potname /'LJ','LJK','BP','GB','GBV'/
 227       data ename /
 228      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 229      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 230      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
 231      &   "ESTR","ESCCOR","EVDW2_14","EDIHCNSTR","EHOMOLOGY",
 232      &   "DFA DIS","DFA TOR","DFA NEI","DFA BET"," "," "/
 233       data wname /
 234      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 235      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 236      &   "WHPB","WVDWPP","WBOND","WSCCOR","WSCP14","WDIHCNSTR",
 237      &   "WHOMOLOGY","WDFAD","WDFAT","WDFAN","WDFAB"," "," "/
 238       data nprint_ene /23/
 239       data print_order /1,2,3,17,11,12,13,14,4,5,6,7,8,9,10,16,15,18,19,
 240      &   20,21,22,23,24,25/
 241       end
 242 c---------------------------------------------------------------------------
 243       subroutine init_int_table
 244       implicit real*8 (a-h,o-z)
 245       include 'DIMENSIONS'
 246       include 'sizesclu.dat'
 247 #ifdef MPI
 248       include 'mpif.h'
 249 #endif
 250 #ifdef MPL
 251       include 'COMMON.INFO'
 252 #endif
 253       include 'COMMON.CHAIN'
 254       include 'COMMON.INTERACT'
 255       include 'COMMON.LOCAL'
 256       include 'COMMON.SBRIDGE'
 257       include 'COMMON.IOUNITS'
 258       logical scheck,lprint
 259 #ifdef MPL
 260       integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
 261      & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
 262 C... Determine the numbers of start and end SC-SC interaction
 263 C... to deal with by current processor.
 264       lprint=.false.
 265       if (lprint)
 266      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 267       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
 268       MyRank=MyID-(MyGroup-1)*fgProcs
 269       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 270       if (lprint)
 271      &  write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 272      &  ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
 273      &  ' my_sc_inde',my_sc_inde
 274       ind_sctint=0
 275       iatsc_s=0
 276       iatsc_e=0
 277 #endif
 278       lprint=.false.
 279       do i=1,maxres
 280         nint_gr(i)=0
 281         nscp_gr(i)=0
 282         do j=1,maxint_gr
 283           istart(i,1)=0
 284           iend(i,1)=0
 285           ielstart(i)=0
 286           ielend(i)=0
 287           iscpstart(i,1)=0
 288           iscpend(i,1)=0
 289         enddo
 290       enddo
 291       ind_scint=0
 292       ind_scint_old=0
 293 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 294 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 295       do i=nnt,nct-1
 296         scheck=.false.
 297         do ii=1,nss
 298           if (ihpb(ii).eq.i+nres) then
 299             scheck=.true.
 300             if (dyn_ss) go to 10
 301             jj=jhpb(ii)-nres
 302             goto 10
 303           endif
 304         enddo
 305    10   continue
 306 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 307         if (scheck) then
 308           if (jj.eq.i+1) then
 309 #ifdef MPL
 310             write (iout,*) 'jj=i+1'
 311             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 312      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 313 #else
 314             nint_gr(i)=1
 315             istart(i,1)=i+2
 316             iend(i,1)=nct
 317 #endif
 318           else if (jj.eq.nct) then
 319 #ifdef MPL
 320             write (iout,*) 'jj=nct'
 321             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 322      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 323 #else
 324             nint_gr(i)=1
 325             istart(i,1)=i+1
 326             iend(i,1)=nct-1
 327 #endif
 328           else
 329 #ifdef MPL
 330             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 331      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 332             ii=nint_gr(i)+1
 333             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 334      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 335 #else
 336             nint_gr(i)=2
 337             istart(i,1)=i+1
 338             iend(i,1)=jj-1
 339             istart(i,2)=jj+1
 340             iend(i,2)=nct
 341 #endif
 342           endif
 343         else
 344 #ifdef MPL
 345           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 346      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 347 #else
 348           nint_gr(i)=1
 349           istart(i,1)=i+1
 350           iend(i,1)=nct
 351           ind_scint=int_scint+nct-i
 352 #endif
 353         endif
 354 #ifdef MPL
 355         ind_scint_old=ind_scint
 356 #endif
 357       enddo
 358    12 continue
 359 #ifndef MPL
 360       iatsc_s=nnt
 361       iatsc_e=nct-1
 362 #endif
 363 #ifdef MPL
 364       if (lprint) then
 365         write (iout,*) 'Processor',MyID,' Group',MyGroup
 366         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 367       endif
 368 #endif
 369       if (lprint) then
 370       write (iout,'(a)') 'Interaction array:'
 371       do i=iatsc_s,iatsc_e
 372         write (iout,'(i3,2(2x,2i3))')
 373      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 374       enddo
 375       endif
 376       ispp=2
 377 #ifdef MPL
 378 C Now partition the electrostatic-interaction array
 379       npept=nct-nnt
 380       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 381       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 382       if (lprint)
 383      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 384      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
 385      &               ' my_ele_inde',my_ele_inde
 386       iatel_s=0
 387       iatel_e=0
 388       ind_eleint=0
 389       ind_eleint_old=0
 390       do i=nnt,nct-3
 391         ijunk=0
 392         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
 393      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 394       enddo ! i
 395    13 continue
 396 #else
 397       iatel_s=nnt
 398       iatel_e=nct-3
 399       do i=iatel_s,iatel_e
 400         ielstart(i)=i+2
 401         ielend(i)=nct-1
 402       enddo
 403 #endif
 404       if (lprint) then
 405         write (iout,'(a)') 'Electrostatic interaction array:'
 406         do i=iatel_s,iatel_e
 407           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 408         enddo
 409       endif ! lprint
 410 c     iscp=3
 411       iscp=2
 412 C Partition the SC-p interaction array
 413 #ifdef MPL
 414       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 415       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 416       if (lprint)
 417      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 418      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
 419      &               ' my_scp_inde',my_scp_inde
 420       iatscp_s=0
 421       iatscp_e=0
 422       ind_scpint=0
 423       ind_scpint_old=0
 424       do i=nnt,nct-1
 425         if (i.lt.nnt+iscp) then
 426 cd        write (iout,*) 'i.le.nnt+iscp'
 427           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 428      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
 429      &      iscpend(i,1),*14)
 430         else if (i.gt.nct-iscp) then
 431 cd        write (iout,*) 'i.gt.nct-iscp'
 432           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 433      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 434      &      iscpend(i,1),*14)
 435         else
 436           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 437      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 438      &      iscpend(i,1),*14)
 439           ii=nscp_gr(i)+1
 440           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 441      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
 442      &      iscpend(i,ii),*14)
 443         endif
 444       enddo ! i
 445    14 continue
 446 #else
 447       iatscp_s=nnt
 448       iatscp_e=nct-1
 449       do i=nnt,nct-1
 450         if (i.lt.nnt+iscp) then
 451           nscp_gr(i)=1
 452           iscpstart(i,1)=i+iscp
 453           iscpend(i,1)=nct
 454         elseif (i.gt.nct-iscp) then
 455           nscp_gr(i)=1
 456           iscpstart(i,1)=nnt
 457           iscpend(i,1)=i-iscp
 458         else
 459           nscp_gr(i)=2
 460           iscpstart(i,1)=nnt
 461           iscpend(i,1)=i-iscp
 462           iscpstart(i,2)=i+iscp
 463           iscpend(i,2)=nct
 464         endif
 465       enddo ! i
 466 #endif
 467       if (lprint) then
 468         write (iout,'(a)') 'SC-p interaction array:'
 469         do i=iatscp_s,iatscp_e
 470           write (iout,'(i3,2(2x,2i3))')
 471      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 472         enddo
 473       endif ! lprint
 474 C Partition local interactions
 475 #ifdef MPL
 476       call int_bounds(nres-2,loc_start,loc_end)
 477       loc_start=loc_start+1
 478       loc_end=loc_end+1
 479       call int_bounds(nres-2,ithet_start,ithet_end)
 480       ithet_start=ithet_start+2
 481       ithet_end=ithet_end+2
 482       call int_bounds(nct-nnt-2,iphi_start,iphi_end)
 483       iphi_start=iphi_start+nnt+2
 484       iphi_end=iphi_end+nnt+2
 485       call int_bounds(nres-3,itau_start,itau_end)
 486       itau_start=itau_start+3
 487       itau_end=itau_end+3
 488       if (lprint) then
 489         write (iout,*) 'Processor:',MyID,
 490      & ' loc_start',loc_start,' loc_end',loc_end,
 491      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 492      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 493         write (*,*) 'Processor:',MyID,
 494      & ' loc_start',loc_start,' loc_end',loc_end,
 495      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 496      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 497       endif
 498       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
 499         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
 500      & nele_int_tot,' electrostatic and ',nscp_int_tot,
 501      & ' SC-p interactions','were distributed among',fgprocs,
 502      & ' fine-grain processors.'
 503       endif
 504 #else
 505       loc_start=2
 506       loc_end=nres-1
 507       ithet_start=3
 508       ithet_end=nres
 509       iphi_start=nnt+3
 510       iphi_end=nct
 511       itau_start=4
 512       itau_end=nres
 513
 514 #endif
 515       return
 516       end
 517 c---------------------------------------------------------------------------
 518       subroutine int_partition(int_index,lower_index,upper_index,atom,
 519      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 520       implicit real*8 (a-h,o-z)
 521       include 'DIMENSIONS'
 522       include 'COMMON.IOUNITS'
 523       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 524      & first_atom,last_atom,int_gr,jat_start,jat_end
 525       logical lprn
 526       lprn=.false.
 527       if (lprn) write (iout,*) 'int_index=',int_index
 528       int_index_old=int_index
 529       int_index=int_index+last_atom-first_atom+1
 530       if (lprn)
 531      &   write (iout,*) 'int_index=',int_index,
 532      &               ' int_index_old',int_index_old,
 533      &               ' lower_index=',lower_index,
 534      &               ' upper_index=',upper_index,
 535      &               ' atom=',atom,' first_atom=',first_atom,
 536      &               ' last_atom=',last_atom
 537       if (int_index.ge.lower_index) then
 538         int_gr=int_gr+1
 539         if (at_start.eq.0) then
 540           at_start=atom
 541           jat_start=first_atom-1+lower_index-int_index_old
 542         else
 543           jat_start=first_atom
 544         endif
 545         if (lprn) write (iout,*) 'jat_start',jat_start
 546         if (int_index.ge.upper_index) then
 547           at_end=atom
 548           jat_end=first_atom-1+upper_index-int_index_old
 549           return1
 550         else
 551           jat_end=last_atom
 552         endif
 553         if (lprn) write (iout,*) 'jat_end',jat_end
 554       endif
 555       return
 556       end
 557 c------------------------------------------------------------------------------
 558       subroutine hpb_partition
 559       implicit real*8 (a-h,o-z)
 560       include 'DIMENSIONS'
 561       include 'COMMON.SBRIDGE'
 562       include 'COMMON.IOUNITS'
 563 #ifdef MPL
 564       include 'COMMON.INFO'
 565       call int_bounds(nhpb,link_start,link_end)
 566 #else
 567       link_start=1
 568       link_end=nhpb
 569 #endif
 570 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 571 cd   &  ' nhpb',nhpb,' link_start=',link_start,
 572 cd   &  ' link_end',link_end
 573       return
 574       end
 575 c------------------------------------------------------------------------------
 576       subroutine homology_partition
 577       implicit real*8 (a-h,o-z)
 578       include 'DIMENSIONS'
 579 #ifdef MPI
 580       include 'mpif.h'
 581 #endif
 582       include 'COMMON.SBRIDGE'
 583       include 'COMMON.IOUNITS'
 584 c      include 'COMMON.SETUP'
 585       include 'COMMON.CONTROL'
 586       include 'COMMON.CHAIN'
 587       include 'COMMON.INTERACT'
 588       include 'COMMON.HOMRESTR'
 589       write(iout,*)"homology_partition: lim_odl=",lim_odl,
 590      &   " lim_dih",lim_dih
 591 #ifdef MPL
 592       call int_bounds(lim_odl,link_start_homo,link_end_homo)
 593       call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
 594      &  idihconstr_end_homo)
 595       idihconstr_start_homo=idihconstr_start_homo+nnt-1
 596       idihconstr_end_homo=idihconstr_end_homo+nnt-1
 597       if (me.eq.king .or. .not. out1file)
 598      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
 599      &  ' absolute rank',MyRank,
 600      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
 601      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
 602      &  ' idihconstr_start_homo',idihconstr_start_homo,
 603      &  ' idihconstr_end_homo',idihconstr_end_homo
 604 #else
 605       link_start_homo=1
 606       link_end_homo=lim_odl
 607       idihconstr_start_homo=nnt
 608       idihconstr_end_homo=lim_dih
 609       write (iout,*)
 610      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
 611      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
 612      &  ' idihconstr_start_homo',idihconstr_start_homo,
 613      &  ' idihconstr_end_homo',idihconstr_end_homo
 614 #endif
 615       return
 616       end