source/wham/src/proc_cont.f

   1       subroutine proc_cont
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'DIMENSIONS.ZSCOPT'
   5       include 'DIMENSIONS.FREE'
   6       include 'DIMENSIONS.COMPAR'
   7       include 'COMMON.IOUNITS'
   8       include 'COMMON.TIME1'
   9       include 'COMMON.SBRIDGE'
  10       include 'COMMON.CONTROL'
  11       include 'COMMON.COMPAR'
  12       include 'COMMON.CHAIN'
  13       include 'COMMON.HEADER'
  14       include 'COMMON.CONTACTS1'
  15       include 'COMMON.PEPTCONT'
  16       include 'COMMON.GEO'
  17       write (iout,*) "proc_cont: nlevel",nlevel
  18       if (nlevel.lt.0) then
  19         write (iout,*) "call define_fragments"
  20         call define_fragments
  21       else
  22         write (iout,*) "call secondary2"
  23         call secondary2(.true.,.false.,ncont_pept_ref,icont_pept_ref,
  24      &     isec_ref)
  25       endif
  26       write (iout,'(80(1h=))')
  27       write (iout,*) "Electrostatic contacts"
  28       call contacts_between_fragments(.true.,0,ncont_pept_ref,
  29      & icont_pept_ref,ncont_frag_ref(1),icont_frag_ref(1,1,1))
  30       write (iout,'(80(1h=))')
  31       write (iout,*) "Side chain contacts"
  32       call contacts_between_fragments(.true.,0,ncont_ref,
  33      & icont_ref,nsccont_frag_ref(1),isccont_frag_ref(1,1,1))
  34       if (nlevel.lt.0) then
  35         do i=1,nfrag(1)
  36           ind=icant(i,i)
  37           len_cut=1000
  38           if (istruct(i).le.1) then
  39             len_cut=max0(len_frag(i,1)*4/5,3)
  40           else if (istruct(i).eq.2 .or. istruct(i).eq.4) then
  41             len_cut=max0(len_frag(i,1)*2/5,3)
  42           endif
  43           write (iout,*) "i",i," istruct",istruct(i)," ncont_frag",
  44      &      ncont_frag_ref(ind)," len_cut",len_cut,
  45      &      " icont_single",icont_single," iloc_single",iloc_single
  46           iloc(i)=iloc_single
  47           if (iloc(i).gt.0) write (iout,*)
  48      &     "Local structure used to compare structure of fragment",i,
  49      &     " to native."
  50           if (istruct(i).ne.3 .and. istruct(i).ne.0
  51      &        .and. icont_single.gt.0 .and.
  52      &        ncont_frag_ref(ind).ge.len_cut) then
  53             write (iout,*) "Electrostatic contacts used to compare",
  54      &       " structure of fragment",i," to native."
  55             ielecont(i,1)=1
  56             isccont(i,1)=0
  57           else if (icont_single.gt.0 .and. nsccont_frag_ref(ind)
  58      &      .ge.len_cut) then
  59             write (iout,*) "Side chain contacts used to compare",
  60      &       " structure of fragment",i," to native."
  61             isccont(i,1)=1
  62             ielecont(i,1)=0
  63           else
  64             write (iout,*) "Contacts not used to compare",
  65      &       " structure of fragment",i," to native."
  66             ielecont(i,1)=0
  67             isccont(i,1)=0
  68             nc_req_setf(i,1)=0
  69           endif
  70           if (irms_single.gt.0 .or. isccont(i,1).eq.0
  71      &         .and. ielecont(i,1).eq.0) then
  72             write (iout,*) "RMSD used to compare",
  73      &       " structure of fragment",i," to native."
  74             irms(i,1)=1
  75           else
  76             write (iout,*) "RMSD not used to compare",
  77      &       " structure of fragment",i," to native."
  78             irms(i,1)=0
  79           endif
  80         enddo
  81       endif
  82       if (nlevel.lt.-1) then
  83         call define_pairs
  84         nlevel = -nlevel
  85         if (nlevel.gt.3) nlevel=3
  86         if (nlevel.eq.3) then
  87           nfrag(3)=1
  88           npiece(1,3)=nfrag(1)
  89           do i=1,nfrag(1)
  90             ipiece(i,1,3)=i
  91           enddo
  92           ielecont(1,3)=0
  93           isccont(1,3)=0
  94           irms(1,3)=1
  95           n_shift(1,1,3)=0
  96           n_shift(2,1,3)=0
  97         endif
  98       else if (nlevel.eq.-1) then
  99         nlevel=1
 100       endif
 101       isnfrag(1)=0
 102       do i=1,nlevel
 103         isnfrag(i+1)=isnfrag(i)+nfrag(i)
 104       enddo
 105       ndigit=3*nfrag(1)
 106       do i=2,nlevel
 107         ndigit=ndigit+2*nfrag(i)
 108       enddo
 109       write (iout,*) "ndigit",ndigit
 110       if (.not.binary .and. ndigit.gt.30) then
 111         write (iout,*) "Highest class too large; switching to",
 112      &    " binary representation."
 113         binary=.true.
 114       endif
 115       write (iout,*) "isnfrag",(isnfrag(i),i=1,nlevel+1)
 116       write(iout,*) "rmscut_base_up",rmscut_base_up,
 117      & " rmscut_base_low",rmscut_base_low," rmsup_lim",rmsup_lim
 118       do i=1,nlevel
 119         do j=1,nfrag(i)
 120           length_frag = 0
 121           if (i.eq.1) then
 122             do k=1,npiece(j,i)
 123               length_frag=length_frag+ifrag(2,k,j)-ifrag(1,k,j)+1
 124             enddo
 125           else
 126             do k=1,npiece(j,i)
 127               length_frag=length_frag+len_frag(ipiece(k,j,i),1)
 128             enddo
 129           endif
 130           len_frag(j,i)=length_frag
 131           rmscutfrag(1,j,i)=rmscut_base_up*length_frag
 132           rmscutfrag(2,j,i)=rmscut_base_low*length_frag
 133           if (rmscutfrag(1,j,i).lt.rmsup_lim)
 134      &      rmscutfrag(1,j,i)=rmsup_lim
 135           if (rmscutfrag(1,j,i).gt.rmsupup_lim)
 136      &      rmscutfrag(1,j,i)=rmsupup_lim
 137         enddo
 138       enddo
 139       write (iout,*) "Level",1," number of fragments:",nfrag(1)
 140       do j=1,nfrag(1)
 141         write (iout,*) npiece(j,1),(ifrag(1,k,j),ifrag(2,k,j),
 142      &    k=1,npiece(j,1)),len_frag(j,1),rmscutfrag(1,j,1),
 143      &    rmscutfrag(2,j,1),n_shift(1,j,1),n_shift(2,j,1),
 144      &    ang_cut(j)*rad2deg,ang_cut1(j)*rad2deg,frac_min(j),
 145      &    nc_fragm(j,1),nc_req_setf(j,1),istruct(j)
 146       enddo
 147       do i=2,nlevel
 148         write (iout,*) "Level",i," number of fragments:",nfrag(i)
 149         do j=1,nfrag(i)
 150           write (iout,*) npiece(j,i),(ipiece(k,j,i),
 151      &      k=1,npiece(j,i)),len_frag(j,i),rmscutfrag(1,j,i),
 152      &      rmscutfrag(2,j,i),n_shift(1,j,i),n_shift(2,j,i),
 153      &      nc_fragm(j,i),nc_req_setf(j,i)
 154         enddo
 155       enddo
 156       return
 157       end