source/cluster/wham/src-HCD-5D/read_constr_homology.F

   1       subroutine read_constr_homology
   2
   3       include 'DIMENSIONS'
   4 #ifdef MPI
   5       include 'mpif.h'
   6 #endif
   7       include 'COMMON.SETUP'
   8       include 'COMMON.CONTROL'
   9       include 'COMMON.CHAIN'
  10       include 'COMMON.IOUNITS'
  11       include 'COMMON.GEO'
  12       include 'COMMON.INTERACT'
  13       include 'COMMON.NAMES'
  14       include 'COMMON.HOMRESTR'
  15       include 'COMMON.HOMOLOGY'
  16 c
  17 c For new homol impl
  18 c
  19       include 'COMMON.VAR'
  20 c     include 'include_unres/COMMON.VAR'
  21 c
  22
  23 c     double precision odl_temp,sigma_odl_temp,waga_theta,waga_d,
  24 c    &                 dist_cut
  25 c     common /przechowalnia/ odl_temp(maxres,maxres,max_template),
  26 c    &    sigma_odl_temp(maxres,maxres,max_template)
  27       character*2 kic2
  28       character*24 model_ki_dist, model_ki_angle
  29       character*500 controlcard
  30       integer ki, i, j, k, l, ii_in_use(maxdim),i_tmp,idomain_tmp
  31       integer idomain(max_template,maxres)
  32       logical lprn /.true./
  33       integer ilen
  34       external ilen
  35       logical liiflag
  36 c
  37 c     FP - Nov. 2014 Temporary specifications for new vars
  38 c
  39       double precision rescore_tmp,x12,y12,z12,rescore2_tmp
  40      &    rescore3_tmp
  41       double precision, dimension (max_template,maxres) :: rescore
  42       double precision, dimension (max_template,maxres) :: rescore2
  43       double precision, dimension (max_template,maxres) :: rescore3
  44       character*24 tpl_k_rescore
  45 c -----------------------------------------------------------------
  46 c Reading multiple PDB ref structures and calculation of retraints
  47 c not using pre-computed ones stored in files model_ki_{dist,angle}
  48 c FP (Nov., 2014)
  49 c -----------------------------------------------------------------
  50 c
  51 c
  52 c Alternative: reading from input
  53       call card_concat(controlcard)
  54       call reada(controlcard,"HOMOL_DIST",waga_dist,1.0d0)
  55       call reada(controlcard,"HOMOL_ANGLE",waga_angle,1.0d0)
  56       call reada(controlcard,"HOMOL_THETA",waga_theta,1.0d0) ! new
  57       call reada(controlcard,"HOMOL_SCD",waga_d,1.0d0) ! new
  58       call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) ! for diff ways of calc sigma
  59       call reada(controlcard,'DIST2_CUT',dist2_cut,9999.0d0)
  60       call readi(controlcard,"HOMOL_NSET",homol_nset,1)
  61       read2sigma=(index(controlcard,'READ2SIGMA').gt.0)
  62       call readi(controlcard,"IHSET",ihset,1)
  63       write (iout,*) "homol_nset ",homol_nset
  64       if (homol_nset.gt.1)then
  65          call card_concat(controlcard)
  66          read(controlcard,*) (waga_homology(i),i=1,homol_nset)
  67 c         if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
  68 c          write(iout,*) "iset homology_weight "
  69 c         do i=1,homol_nset
  70 c          write(iout,*) i,waga_homology(i)
  71 c         enddo
  72 c         endif
  73          iset=mod(kolor,homol_nset)+1
  74       else
  75        iset=1
  76        waga_homology(1)=1.0
  77       endif
  78 c     write(iout,*) "waga_homology(",iset,")",waga_homology(iset)
  79
  80 cd      write (iout,*) "nnt",nnt," nct",nct
  81 cd      call flush(iout)
  82
  83
  84       lim_odl=0
  85       lim_dih=0
  86 c
  87 c  New
  88 c
  89       lim_theta=0
  90       lim_xx=0
  91 c
  92 c  Reading HM global scores (prob not required)
  93 c
  94       do i = nnt,nct
  95         do k=1,constr_homology
  96          idomain(k,i)=0
  97         enddo
  98       enddo
  99 c     open (4,file="HMscore")
 100 c     do k=1,constr_homology
 101 c       read (4,*,end=521) hmscore_tmp
 102 c       hmscore(k)=hmscore_tmp ! Another transformation can be used
 103 c       write(*,*) "Model", k, ":", hmscore(k)
 104 c     enddo
 105 c521  continue
 106
 107       ii=0
 108       do i = nnt,nct-2
 109         do j=i+2,nct
 110         ii=ii+1
 111         ii_in_use(ii)=0
 112         enddo
 113       enddo
 114 c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
 115
 116       if (read_homol_frag) then
 117         call read_klapaucjusz
 118       else
 119
 120       do k=1,constr_homology
 121
 122         read(inp,'(a)') pdbfile
 123 c  Next stament causes error upon compilation (?)
 124 c       if(me.eq.king.or. .not. out1file)
 125 c         write (iout,'(2a)') 'PDB data will be read from file ',
 126 c    &   pdbfile(:ilen(pdbfile))
 127          write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file',
 128      &  pdbfile(:ilen(pdbfile))
 129         open(ipdbin,file=pdbfile,status='old',err=33)
 130         goto 34
 131   33    write (iout,'(a,5x,a)') 'Error opening PDB file',
 132      &  pdbfile(:ilen(pdbfile))
 133         stop
 134   34    continue
 135 c        print *,'Begin reading pdb data'
 136 c
 137 c Files containing res sim or local scores (former containing sigmas)
 138 c
 139
 140         write(kic2,'(bz,i2.2)') k
 141
 142         tpl_k_rescore="template"//kic2//".sco"
 143
 144         unres_pdb=.false.
 145         if (read2sigma) then
 146           call readpdb_template(k)
 147           close(ipdbin)
 148         else
 149           call readpdb(out_template_coord)
 150           close(ipdbin)
 151         endif
 152
 153 c        call readpdb
 154         do i=1,2*nres
 155           do j=1,3
 156             crefjlee(j,i)=c(j,i)
 157           enddo
 158         enddo
 159 #ifdef DEBUG
 160         do i=1,nres
 161           write (iout,'(i5,3f8.3,5x,3f8.3)') i,(crefjlee(j,i),j=1,3),
 162      &      (crefjlee(j,i+nres),j=1,3)
 163         enddo
 164         write (iout,*) "read_constr_homology: after reading pdb file"
 165         call flush(iout)
 166 #endif
 167
 168 c
 169 c     Distance restraints
 170 c
 171 c          ... --> odl(k,ii)
 172 C Copy the coordinates from reference coordinates (?)
 173         do i=1,2*nres
 174           do j=1,3
 175             c(j,i)=cref(j,i)
 176 c           write (iout,*) "c(",j,i,") =",c(j,i)
 177           enddo
 178         enddo
 179 c
 180 c From read_dist_constr (commented out 25/11/2014 <-> res sim)
 181 c
 182 c         write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
 183           open (ientin,file=tpl_k_rescore,status='old')
 184           if (nnt.gt.1) rescore(k,1)=0.0d0
 185           do irec=nnt,nct ! loop for reading res sim
 186             if (read2sigma) then
 187              read (ientin,*,end=1401) i_tmp,rescore2_tmp,rescore_tmp,
 188      &                                rescore3_tmp,idomain_tmp
 189              i_tmp=i_tmp+nnt-1
 190              idomain(k,i_tmp)=idomain_tmp
 191              rescore(k,i_tmp)=rescore_tmp
 192              rescore2(k,i_tmp)=rescore2_tmp
 193              rescore3(k,i_tmp)=rescore3_tmp
 194              write(iout,'(a7,i5,3f10.5,i5)') "rescore",
 195      &                      i_tmp,rescore2_tmp,rescore_tmp,
 196      &                                rescore3_tmp,idomain_tmp
 197             else
 198              idomain(k,irec)=1
 199              read (ientin,*,end=1401) rescore_tmp
 200
 201 c           rescore(k,irec)=rescore_tmp+1.0d0 ! to avoid 0 values
 202              rescore(k,irec)=0.5d0*(rescore_tmp+0.5d0) ! alt transf to reduce scores
 203 c           write(iout,*) "rescore(",k,irec,") =",rescore(k,irec)
 204             endif
 205           enddo
 206  1401   continue
 207         close (ientin)
 208         if (waga_dist.ne.0.0d0) then
 209           ii=0
 210           do i = nnt,nct-2
 211             do j=i+2,nct
 212
 213               x12=c(1,i)-c(1,j)
 214               y12=c(2,i)-c(2,j)
 215               z12=c(3,i)-c(3,j)
 216               distal=dsqrt(x12*x12+y12*y12+z12*z12)
 217 c              write (iout,*) k,i,j,distal,dist2_cut
 218
 219             if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0
 220      &            .and. distal.le.dist2_cut ) then
 221
 222               ii=ii+1
 223               ii_in_use(ii)=1
 224               l_homo(k,ii)=.true.
 225
 226 c             write (iout,*) "k",k
 227 c             write (iout,*) "i",i," j",j," constr_homology",
 228 c    &                       constr_homology
 229               ires_homo(ii)=i
 230               jres_homo(ii)=j
 231               odl(k,ii)=distal
 232               if (read2sigma) then
 233                 sigma_odl(k,ii)=0
 234                 do ik=i,j
 235                  sigma_odl(k,ii)=sigma_odl(k,ii)+rescore2(k,ik)
 236                 enddo
 237                 sigma_odl(k,ii)=sigma_odl(k,ii)/(j-i+1)
 238                 if (odl(k,ii).gt.dist_cut) sigma_odl(k,ii) =
 239      &        sigma_odl(k,ii)*dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
 240               else
 241                 if (odl(k,ii).le.dist_cut) then
 242                  sigma_odl(k,ii)=rescore(k,i)+rescore(k,j)
 243                 else
 244 #ifdef OLDSIGMA
 245                  sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
 246      &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2)
 247 #else
 248                  sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
 249      &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
 250 #endif
 251                 endif
 252               endif
 253               sigma_odl(k,ii)=1.0d0/(sigma_odl(k,ii)*sigma_odl(k,ii))
 254             else
 255               ii=ii+1
 256               l_homo(k,ii)=.false.
 257             endif
 258             enddo
 259           enddo
 260         lim_odl=ii
 261         endif
 262 c
 263 c     Theta, dihedral and SC retraints
 264 c
 265         if (waga_angle.gt.0.0d0) then
 266 c         open (ientin,file=tpl_k_sigma_dih,status='old')
 267 c         do irec=1,maxres-3 ! loop for reading sigma_dih
 268 c            read (ientin,*,end=1402) i,j,ki,l,sigma_dih(k,i+nnt-1) ! j,ki,l what for?
 269 c            if (i+nnt-1.gt.lim_dih) lim_dih=i+nnt-1 ! right?
 270 c            sigma_dih(k,i+nnt-1)=sigma_dih(k,i+nnt-1)* ! not inverse because of use of res. similarity
 271 c    &                            sigma_dih(k,i+nnt-1)
 272 c         enddo
 273 c1402   continue
 274 c         close (ientin)
 275           do i = nnt+3,nct
 276             if (idomain(k,i).eq.0) then
 277                sigma_dih(k,i)=0.0
 278                cycle
 279             endif
 280             dih(k,i)=phiref(i) ! right?
 281 c           read (ientin,*) sigma_dih(k,i) ! original variant
 282 c             write (iout,*) "dih(",k,i,") =",dih(k,i)
 283 c             write(iout,*) "rescore(",k,i,") =",rescore(k,i),
 284 c    &                      "rescore(",k,i-1,") =",rescore(k,i-1),
 285 c    &                      "rescore(",k,i-2,") =",rescore(k,i-2),
 286 c    &                      "rescore(",k,i-3,") =",rescore(k,i-3)
 287
 288             sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+
 289      &                     rescore(k,i-2)+rescore(k,i-3))/4.0
 290 c            if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0
 291 c           write (iout,*) "Raw sigmas for dihedral angle restraints"
 292 c           write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
 293 c           sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
 294 c                          rescore(k,i-2)*rescore(k,i-3)  !  right expression ?
 295 c   Instead of res sim other local measure of b/b str reliability possible
 296             if (sigma_dih(k,i).ne.0)
 297      &      sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
 298 c           sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i)
 299           enddo
 300           lim_dih=nct-nnt-2
 301         endif
 302
 303         if (waga_theta.gt.0.0d0) then
 304 c         open (ientin,file=tpl_k_sigma_theta,status='old')
 305 c         do irec=1,maxres-2 ! loop for reading sigma_theta, right bounds?
 306 c            read (ientin,*,end=1403) i,j,ki,sigma_theta(k,i+nnt-1) ! j,ki what for?
 307 c            sigma_theta(k,i+nnt-1)=sigma_theta(k,i+nnt-1)* ! not inverse because of use of res. similarity
 308 c    &                              sigma_theta(k,i+nnt-1)
 309 c         enddo
 310 c1403   continue
 311 c         close (ientin)
 312
 313           do i = nnt+2,nct ! right? without parallel.
 314 c         do i = i=1,nres ! alternative for bounds acc to readpdb?
 315 c         do i=ithet_start,ithet_end ! with FG parallel.
 316              if (idomain(k,i).eq.0) then
 317               sigma_theta(k,i)=0.0
 318               cycle
 319              endif
 320              thetatpl(k,i)=thetaref(i)
 321 c            write (iout,*) "thetatpl(",k,i,") =",thetatpl(k,i)
 322 c            write(iout,*)  "rescore(",k,i,") =",rescore(k,i),
 323 c    &                      "rescore(",k,i-1,") =",rescore(k,i-1),
 324 c    &                      "rescore(",k,i-2,") =",rescore(k,i-2)
 325 c            read (ientin,*) sigma_theta(k,i) ! 1st variant
 326              sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
 327      &                        rescore(k,i-2))/3.0
 328 c             if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
 329              if (sigma_theta(k,i).ne.0)
 330      &       sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
 331
 332 c            sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
 333 c                             rescore(k,i-2) !  right expression ?
 334 c            sigma_theta(k,i)=sigma_theta(k,i)*sigma_theta(k,i)
 335           enddo
 336         endif
 337
 338         if (waga_d.gt.0.0d0) then
 339 c       open (ientin,file=tpl_k_sigma_d,status='old')
 340 c         do irec=1,maxres-1 ! loop for reading sigma_theta, right bounds?
 341 c            read (ientin,*,end=1404) i,j,sigma_d(k,i+nnt-1) ! j,ki what for?
 342 c            sigma_d(k,i+nnt-1)=sigma_d(k,i+nnt-1)* ! not inverse because of use of res. similarity
 343 c    &                          sigma_d(k,i+nnt-1)
 344 c         enddo
 345 c1404   continue
 346
 347           do i = nnt,nct ! right? without parallel.
 348 c         do i=2,nres-1 ! alternative for bounds acc to readpdb?
 349 c         do i=loc_start,loc_end ! with FG parallel.
 350                if (itype(i).eq.10) cycle
 351                if (idomain(k,i).eq.0 ) then
 352                   sigma_d(k,i)=0.0
 353                   cycle
 354                endif
 355                xxtpl(k,i)=xxref(i)
 356                yytpl(k,i)=yyref(i)
 357                zztpl(k,i)=zzref(i)
 358 c              write (iout,*) "xxtpl(",k,i,") =",xxtpl(k,i)
 359 c              write (iout,*) "yytpl(",k,i,") =",yytpl(k,i)
 360 c              write (iout,*) "zztpl(",k,i,") =",zztpl(k,i)
 361 c              write(iout,*)  "rescore(",k,i,") =",rescore(k,i)
 362 c               sigma_d(k,i)=rescore(k,i) !  right expression ?
 363                sigma_d(k,i)=rescore3(k,i) !  right expression ?
 364                if (sigma_d(k,i).ne.0)
 365      &          sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
 366
 367 c              sigma_d(k,i)=hmscore(k)*rescore(k,i) !  right expression ?
 368 c              sigma_d(k,i)=sigma_d(k,i)*sigma_d(k,i)
 369 c              read (ientin,*) sigma_d(k,i) ! 1st variant
 370           enddo
 371         endif
 372       enddo
 373 c
 374 c remove distance restraints not used in any model from the list
 375 c shift data in all arrays
 376 c
 377       if (waga_dist.ne.0.0d0) then
 378         ii=0
 379         liiflag=.true.
 380         do i=nnt,nct-2
 381          do j=i+2,nct
 382           ii=ii+1
 383           if (ii_in_use(ii).eq.0.and.liiflag) then
 384             liiflag=.false.
 385             iistart=ii
 386           endif
 387           if (ii_in_use(ii).ne.0.and..not.liiflag.or.
 388      &                   .not.liiflag.and.ii.eq.lim_odl) then
 389              if (ii.eq.lim_odl) then
 390               iishift=ii-iistart+1
 391              else
 392               iishift=ii-iistart
 393              endif
 394              liiflag=.true.
 395              do ki=iistart,lim_odl-iishift
 396               ires_homo(ki)=ires_homo(ki+iishift)
 397               jres_homo(ki)=jres_homo(ki+iishift)
 398               ii_in_use(ki)=ii_in_use(ki+iishift)
 399               do k=1,constr_homology
 400                odl(k,ki)=odl(k,ki+iishift)
 401                sigma_odl(k,ki)=sigma_odl(k,ki+iishift)
 402                l_homo(k,ki)=l_homo(k,ki+iishift)
 403               enddo
 404              enddo
 405              ii=ii-iishift
 406              lim_odl=lim_odl-iishift
 407           endif
 408          enddo
 409         enddo
 410       endif
 411
 412       endif ! .not. klapaucjusz
 413
 414       if (constr_homology.gt.0) call homology_partition
 415       if (constr_homology.gt.0) call init_int_table
 416 cd      write (iout,*) "homology_partition: lim_theta= ",lim_theta,
 417 cd     & "lim_xx=",lim_xx
 418 c     write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
 419 c     write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
 420 c
 421 c Print restraints
 422 c
 423       if (.not.lprn) return
 424 cd      write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
 425 c      if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
 426        write (iout,*) "Distance restraints from templates"
 427        do ii=1,lim_odl
 428        write(iout,'(3i5,100(2f8.2,1x,l1,4x))')
 429      &  ii,ires_homo(ii),jres_homo(ii),
 430      &  (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),l_homo(ki,ii),
 431      &  ki=1,constr_homology)
 432        enddo
 433        write (iout,*) "Dihedral angle restraints from templates"
 434        do i=nnt+3,nct
 435         write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(i)),
 436      &      (rad2deg*dih(ki,i),
 437      &      rad2deg/dsqrt(sigma_dih(ki,i)),ki=1,constr_homology)
 438        enddo
 439        write (iout,*) "Virtual-bond angle restraints from templates"
 440        do i=nnt+2,nct
 441         write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(i)),
 442      &      (rad2deg*thetatpl(ki,i),
 443      &      rad2deg/dsqrt(sigma_theta(ki,i)),ki=1,constr_homology)
 444        enddo
 445        write (iout,*) "SC restraints from templates"
 446        do i=nnt,nct
 447         write(iout,'(i5,100(4f8.2,4x))') i,
 448      &  (xxtpl(ki,i),yytpl(ki,i),zztpl(ki,i),
 449      &   1.0d0/dsqrt(sigma_d(ki,i)),ki=1,constr_homology)
 450        enddo
 451 c      endif
 452 c -----------------------------------------------------------------
 453       return
 454       end
 455 c----------------------------------------------------------------------
 456       subroutine read_klapaucjusz
 457
 458       include 'DIMENSIONS'
 459 #ifdef MPI
 460       include 'mpif.h'
 461 #endif
 462       include 'COMMON.SETUP'
 463       include 'COMMON.CONTROL'
 464       include 'COMMON.HOMOLOGY'
 465       include 'COMMON.CHAIN'
 466       include 'COMMON.IOUNITS'
 467       include 'COMMON.GEO'
 468       include 'COMMON.INTERACT'
 469       include 'COMMON.NAMES'
 470       include 'COMMON.HOMRESTR'
 471       character*256 fragfile
 472       integer ninclust(maxclust),inclust(max_template,maxclust),
 473      &  nresclust(maxclust),iresclust(maxres,maxclust)
 474
 475       character*2 kic2
 476       character*24 model_ki_dist, model_ki_angle
 477       character*500 controlcard
 478       integer ki, i, j, k, l, ii_in_use(maxdim),i_tmp,idomain_tmp
 479       integer idomain(max_template,maxres)
 480       logical lprn /.true./
 481       integer ilen
 482       external ilen
 483       logical liiflag
 484 c
 485 c
 486       double precision rescore_tmp,x12,y12,z12,rescore2_tmp
 487       double precision, dimension (max_template,maxres) :: rescore
 488       double precision, dimension (max_template,maxres) :: rescore2
 489       character*24 tpl_k_rescore
 490
 491 c
 492 c For new homol impl
 493 c
 494       include 'COMMON.VAR'
 495 c
 496       call getenv("FRAGFILE",fragfile)
 497       write (iout,*) "read_klapaucjusz ",fragfile
 498       open(ientin,file=fragfile,status="old",err=10)
 499       read(ientin,*) constr_homology,nclust
 500       l_homo = .false.
 501       sigma_theta=0.0
 502       sigma_d=0.0
 503       sigma_dih=0.0
 504 c Read pdb files
 505       do k=1,constr_homology
 506         read(ientin,'(a)') pdbfile
 507         write (iout,'(a,5x,a)') 'KLAPAUCJUSZ: Opening PDB file',
 508      &  pdbfile(:ilen(pdbfile))
 509         open(ipdbin,file=pdbfile,status='old',err=33)
 510         goto 34
 511   33    write (iout,'(a,5x,a)') 'Error opening PDB file',
 512      &  pdbfile(:ilen(pdbfile))
 513         stop
 514   34    continue
 515         unres_pdb=.false.
 516         call readpdb_template(k)
 517 c        do i=1,2*nres
 518 c          do j=1,3
 519 c            chomo(j,i,k)=c(j,i)
 520 c          enddo
 521 c        enddo
 522         do i=1,nres
 523           rescore(k,i)=0.2d0
 524           rescore2(k,i)=1.0d0
 525         enddo
 526       enddo
 527 c Read clusters
 528       do i=1,nclust
 529         read(ientin,*) ninclust(i),nresclust(i)
 530         read(ientin,*) (inclust(k,i),k=1,ninclust(i))
 531         read(ientin,*) (iresclust(k,i),k=1,nresclust(i))
 532       enddo
 533 c
 534 c Loop over clusters
 535 c
 536       do l=1,nclust
 537         do ll = 1,ninclust(l)
 538
 539         k = inclust(ll,l)
 540         do i=1,nres
 541           idomain(k,i)=0
 542         enddo
 543         do i=1,nresclust(l)
 544           if (nnt.gt.1)  then
 545             idomain(k,iresclust(i,l)+1) = 1
 546           else
 547             idomain(k,iresclust(i,l)) = 1
 548           endif
 549         enddo
 550 c
 551 c     Distance restraints
 552 c
 553 c          ... --> odl(k,ii)
 554 C Copy the coordinates from reference coordinates (?)
 555         do i=1,2*nres
 556           do j=1,3
 557             c(j,i)=chomo(j,i,k)
 558 c           write (iout,*) "c(",j,i,") =",c(j,i)
 559           enddo
 560         enddo
 561         call int_from_cart(.true.,.false.)
 562         call sc_loc_geom(.false.)
 563         do i=1,nres
 564           thetaref(i)=theta(i)
 565           phiref(i)=phi(i)
 566         enddo
 567         if (waga_dist.ne.0.0d0) then
 568           ii=0
 569           do i = nnt,nct-2
 570             do j=i+2,nct
 571
 572               x12=c(1,i)-c(1,j)
 573               y12=c(2,i)-c(2,j)
 574               z12=c(3,i)-c(3,j)
 575               distal=dsqrt(x12*x12+y12*y12+z12*z12)
 576 c              write (iout,*) k,i,j,distal,dist2_cut
 577
 578             if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0
 579      &            .and. distal.le.dist2_cut ) then
 580
 581               ii=ii+1
 582               ii_in_use(ii)=1
 583               l_homo(k,ii)=.true.
 584
 585 c             write (iout,*) "k",k
 586 c             write (iout,*) "i",i," j",j," constr_homology",
 587 c    &                       constr_homology
 588               ires_homo(ii)=i
 589               jres_homo(ii)=j
 590               odl(k,ii)=distal
 591               if (read2sigma) then
 592                 sigma_odl(k,ii)=0
 593                 do ik=i,j
 594                  sigma_odl(k,ii)=sigma_odl(k,ii)+rescore2(k,ik)
 595                 enddo
 596                 sigma_odl(k,ii)=sigma_odl(k,ii)/(j-i+1)
 597                 if (odl(k,ii).gt.dist_cut) sigma_odl(k,ii) =
 598      &        sigma_odl(k,ii)*dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
 599               else
 600                 if (odl(k,ii).le.dist_cut) then
 601                  sigma_odl(k,ii)=rescore(k,i)+rescore(k,j)
 602                 else
 603 #ifdef OLDSIGMA
 604                  sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
 605      &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2)
 606 #else
 607                  sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
 608      &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
 609 #endif
 610                 endif
 611               endif
 612               sigma_odl(k,ii)=1.0d0/(sigma_odl(k,ii)*sigma_odl(k,ii))
 613             else
 614               ii=ii+1
 615 c              l_homo(k,ii)=.false.
 616             endif
 617             enddo
 618           enddo
 619         lim_odl=ii
 620         endif
 621 c
 622 c     Theta, dihedral and SC retraints
 623 c
 624         if (waga_angle.gt.0.0d0) then
 625           do i = nnt+3,nct
 626             if (idomain(k,i).eq.0) then
 627 c               sigma_dih(k,i)=0.0
 628                cycle
 629             endif
 630             dih(k,i)=phiref(i)
 631             sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+
 632      &                     rescore(k,i-2)+rescore(k,i-3))/4.0
 633 c            write (iout,*) "k",k," l",l," i",i," rescore",rescore(k,i),
 634 c     &       " sigma_dihed",sigma_dih(k,i)
 635             if (sigma_dih(k,i).ne.0)
 636      &       sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
 637           enddo
 638           lim_dih=nct-nnt-2
 639         endif
 640
 641         if (waga_theta.gt.0.0d0) then
 642           do i = nnt+2,nct
 643              if (idomain(k,i).eq.0) then
 644 c              sigma_theta(k,i)=0.0
 645               cycle
 646              endif
 647              thetatpl(k,i)=thetaref(i)
 648              sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
 649      &                        rescore(k,i-2))/3.0
 650              if (sigma_theta(k,i).ne.0)
 651      &       sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
 652           enddo
 653         endif
 654
 655         if (waga_d.gt.0.0d0) then
 656           do i = nnt,nct
 657                if (itype(i).eq.10) cycle
 658                if (idomain(k,i).eq.0 ) then
 659 c                  sigma_d(k,i)=0.0
 660                   cycle
 661                endif
 662                xxtpl(k,i)=xxref(i)
 663                yytpl(k,i)=yyref(i)
 664                zztpl(k,i)=zzref(i)
 665                sigma_d(k,i)=rescore(k,i)
 666                if (sigma_d(k,i).ne.0)
 667      &          sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
 668                if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1
 669           enddo
 670         endif
 671       enddo ! l
 672       enddo ! ll
 673 c
 674 c remove distance restraints not used in any model from the list
 675 c shift data in all arrays
 676 c
 677       if (waga_dist.ne.0.0d0) then
 678         ii=0
 679         liiflag=.true.
 680         do i=nnt,nct-2
 681          do j=i+2,nct
 682           ii=ii+1
 683           if (ii_in_use(ii).eq.0.and.liiflag) then
 684             liiflag=.false.
 685             iistart=ii
 686           endif
 687           if (ii_in_use(ii).ne.0.and..not.liiflag.or.
 688      &                   .not.liiflag.and.ii.eq.lim_odl) then
 689              if (ii.eq.lim_odl) then
 690               iishift=ii-iistart+1
 691              else
 692               iishift=ii-iistart
 693              endif
 694              liiflag=.true.
 695              do ki=iistart,lim_odl-iishift
 696               ires_homo(ki)=ires_homo(ki+iishift)
 697               jres_homo(ki)=jres_homo(ki+iishift)
 698               ii_in_use(ki)=ii_in_use(ki+iishift)
 699               do k=1,constr_homology
 700                odl(k,ki)=odl(k,ki+iishift)
 701                sigma_odl(k,ki)=sigma_odl(k,ki+iishift)
 702                l_homo(k,ki)=l_homo(k,ki+iishift)
 703               enddo
 704              enddo
 705              ii=ii-iishift
 706              lim_odl=lim_odl-iishift
 707           endif
 708          enddo
 709         enddo
 710       endif
 711 #ifdef DEBUG
 712       write (iout,*) "ires_homo and jres_homo arrays, lim_odl",lim_odl
 713       do i=1,lim_odl
 714         write (iout,*) i,ires_homo(i),jres_homo(i)
 715       enddo
 716 #endif
 717       return
 718    10 stop "Error in fragment file"
 719       end