source/wham/src/define_pairs.f

   1       subroutine define_pairs
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'DIMENSIONS.ZSCOPT'
   5       include 'DIMENSIONS.COMPAR'
   6       include 'COMMON.IOUNITS'
   7       include 'COMMON.TIME1'
   8       include 'COMMON.SBRIDGE'
   9       include 'COMMON.CONTROL'
  10       include 'COMMON.COMPAR'
  11       include 'COMMON.FRAG'
  12       include 'COMMON.CHAIN'
  13       include 'COMMON.HEADER'
  14       include 'COMMON.GEO'
  15       include 'COMMON.CONTACTS1'
  16       include 'COMMON.PEPTCONT'
  17       do j=1,nfrag(1)
  18         length_frag = 0
  19         do k=1,npiece(j,1)
  20           length_frag=length_frag+ifrag(2,k,j)-ifrag(1,k,j)+1
  21         enddo
  22         len_frag(j,1)=length_frag
  23         write (iout,*) "Fragment",j," length",len_frag(j,1)
  24       enddo
  25       nfrag(2)=0
  26       do i=1,nfrag(1)
  27         do j=i+1,nfrag(1)
  28           ind = icant(i,j)
  29           if (istruct(i).le.1 .or. istruct(j).le.1) then
  30             if (istruct(i).le.1) then
  31               ll1=len_frag(i,1)
  32             else
  33               ll1=len_frag(i,1)/2
  34             endif
  35             if (istruct(j).le.1) then
  36               ll2=len_frag(j,1)
  37             else
  38               ll2=len_frag(j,1)/2
  39             endif
  40             len_cut=max0(min0(ll1*2/3,ll2*4/5),3)
  41           else
  42             if (istruct(i).eq.2 .or. istruct(i).eq.4) then
  43               ll1=len_frag(i,1)/2
  44             else
  45               ll1=len_frag(i,1)
  46             endif
  47             if (istruct(j).eq.2 .or. istruct(j).eq.4) then
  48               ll2=len_frag(j,1)/2
  49             else
  50               ll2=len_frag(j,1)
  51             endif
  52             len_cut=max0(min0(ll1*4/5,ll2)*4/5,3)
  53           endif
  54           write (iout,*) "Fragments",i,j," structure",istruct(i),
  55      &       istruct(j)," # contacts",
  56      &       ncont_frag_ref(ind),nsccont_frag_ref(ind),
  57      &       " lengths",len_frag(i,1),len_frag(j,1),
  58      &       " ll1",ll1," ll2",ll2," len_cut",len_cut
  59           if ((istruct(i).eq.1 .or. istruct(j).eq.1) .and.
  60      &      nsccont_frag_ref(ind).ge.len_cut ) then
  61             if (istruct(i).eq.1 .and. istruct(j).eq.1) then
  62               write (iout,*) "Adding pair of helices",i,j,
  63      &        " based on SC contacts"
  64             else
  65               write (iout,*) "Adding helix+strand/sheet pair",i,j,
  66      &        " based on SC contacts"
  67             endif
  68             nfrag(2)=nfrag(2)+1
  69             if (icont_pair.gt.0) then
  70               write (iout,*)  "# SC contacts will be used",
  71      &        " in comparison."
  72               isccont(nfrag(2),2)=1
  73             endif
  74             if (irms_pair.gt.0) then
  75               write (iout,*)  "Fragment RMSD will be used",
  76      &        " in comparison."
  77               irms(nfrag(2),2)=1
  78             endif
  79             npiece(nfrag(2),2)=2
  80             ipiece(1,nfrag(2),2)=i
  81             ipiece(2,nfrag(2),2)=j
  82             ielecont(nfrag(2),2)=0
  83             n_shift(1,nfrag(2),2)=nshift_pair
  84             n_shift(2,nfrag(2),2)=nshift_pair
  85             nc_fragm(nfrag(2),2)=ncfrac_pair
  86             nc_req_setf(nfrag(2),2)=ncreq_pair
  87           else if ((istruct(i).ge.2 .and. istruct(i).le.4)
  88      &       .and. (istruct(j).ge.2 .and. istruct(i).le.4)
  89      &       .and. ncont_frag_ref(ind).ge.len_cut ) then
  90             nfrag(2)=nfrag(2)+1
  91             write (iout,*) "Adding pair strands/sheets",i,j,
  92      &        " based on pp contacts"
  93             if (icont_pair.gt.0) then
  94               write (iout,*) "# pp contacts will be used",
  95      &        " in comparison."
  96               ielecont(nfrag(2),2)=1
  97             endif
  98             if (irms_pair.gt.0) then
  99               write (iout,*)  "Fragment RMSD will be used",
 100      &        " in comparison."
 101               irms(nfrag(2),2)=1
 102             endif
 103             npiece(nfrag(2),2)=2
 104             ipiece(1,nfrag(2),2)=i
 105             ipiece(2,nfrag(2),2)=j
 106             ielecont(nfrag(2),2)=1
 107             isccont(nfrag(2),2)=0
 108             n_shift(1,nfrag(2),2)=nshift_pair
 109             n_shift(2,nfrag(2),2)=nshift_pair
 110             nc_fragm(nfrag(2),2)=ncfrac_bet
 111             nc_req_setf(nfrag(2),2)=ncreq_bet
 112           endif
 113         enddo
 114       enddo
 115       write (iout,*) "Pairs found"
 116       do i=1,nfrag(2)
 117         write (iout,*) ipiece(1,i,2),ipiece(2,i,2)
 118       enddo
 119       return
 120       end