source/maxlik/src_MD_T_maxlik-NEWCORR/cont_frag.f

   1       subroutine contacts_between_fragments(lprint,is,ncont,icont,
   2      &   ncont_interfrag,icont_interfrag,mask_res,ib,iprot)
   3       implicit none
   4       include 'DIMENSIONS'
   5       include 'DIMENSIONS.ZSCOPT'
   6       include 'DIMENSIONS.COMPAR'
   7       include 'COMMON.INTERACT'
   8       include 'COMMON.COMPAR'
   9       include 'COMMON.IOUNITS'
  10       include 'COMMON.CHAIN'
  11       include 'COMMON.NAMES'
  12       integer icont(2,maxcont),ncont_interfrag(mmaxfrag),
  13      &  icont_interfrag(2,maxcont,mmaxfrag),mask_res(nres)
  14       integer i,j,k,l,i1,i2,it1,it2,ic1,ic2,iprot,ind,nc,is,ncont,
  15      &  icant,ib
  16       logical OK1,OK2,lprint
  17 c Determine the contacts that occur within a fragment and between fragments.
  18       do i=1,nfrag(1,iprot)
  19         do j=1,i
  20           ind = icant(i,j)
  21           nc=0
  22 c          write (iout,*) "i",i,(ifrag(1,k,i,ib,iprot),
  23 c            ifrag(2,k,i,ib,iprot)
  24 c     &      ,k=1,npiece(i,1,ib,iprot))
  25 c          write (iout,*) "j",j,(ifrag(1,k,j,ib,iprot),
  26 c            ifrag(2,k,j,ib,iprot)
  27 c     &      ,k=1,npiece(j,1,ib,iprot))
  28 c          write (iout,*) "ncont",ncont
  29           do k=1,ncont
  30             ic1=icont(1,k)
  31             ic2=icont(2,k)
  32
  33             if (mask_res(ic1)*mask_res(ic2).gt.0) then
  34
  35             OK1=.false.
  36             l=0
  37             do while (.not.OK1 .and. l.lt.npiece(j,1,ib,iprot))
  38               l=l+1
  39               OK1=ic1.ge.ifrag(1,l,j,ib,iprot)-is .and.
  40      &         ic1.le.ifrag(2,l,j,ib,iprot)+is
  41             enddo
  42             OK2=.false.
  43             l=0
  44             do while (.not.OK2 .and. l.lt.npiece(i,1,ib,iprot))
  45               l=l+1
  46               OK2=ic2.ge.ifrag(1,l,i,ib,iprot)-is .and.
  47      &         ic2.le.ifrag(2,l,i,ib,iprot)+is
  48             enddo
  49 c            write(iout,*) "k",k," ic1",ic1," ic2",ic2," OK1",OK1,
  50 c     &        " OK2",OK2
  51             if (OK1.and.OK2) then
  52               nc=nc+1
  53               icont_interfrag(1,nc,ind)=ic1
  54               icont_interfrag(2,nc,ind)=ic2
  55 c              write (iout,*) "nc",nc," ic1",ic1," ic2",ic2
  56             endif
  57
  58             endif
  59
  60           enddo
  61           ncont_interfrag(ind)=nc
  62 c          do k=1,ncont_interfrag(ind)
  63 c              i1=icont_interfrag(1,k,ind)
  64 c              i2=icont_interfrag(2,k,ind)
  65 c              it1=itype(i1)
  66 c              it2=itype(i2)
  67 c              write (iout,'(i3,2x,a,i4,2x,a,i4)')
  68 c     &          i,restyp(it1),i1,restyp(it2),i2
  69 c          enddo
  70         enddo
  71       enddo
  72       if (lprint) then
  73         write (iout,*) "Contacts within fragments:"
  74         do i=1,nfrag(1,iprot)
  75           write (iout,*) "Fragment",i," (",(ifrag(1,k,i,ib,iprot),
  76      &     ifrag(2,k,i,ib,iprot),k=1,npiece(i,1,ib,iprot)),")"
  77           ind=icant(i,i)
  78           do k=1,ncont_interfrag(ind)
  79             i1=icont_interfrag(1,k,ind)
  80             i2=icont_interfrag(2,k,ind)
  81             it1=itype(i1)
  82             it2=itype(i2)
  83             write (iout,'(i3,2x,a,i4,2x,a,i4)')
  84      &        i,restyp(it1),i1,restyp(it2),i2
  85           enddo
  86         enddo
  87         write (iout,*)
  88         write (iout,*) "Contacts between fragments:"
  89         do i=1,nfrag(1,iprot)
  90         do j=1,i-1
  91           ind = icant(i,j)
  92           write (iout,*) "Fragments",i," (",(ifrag(1,k,i,ib,iprot),
  93      &     ifrag(2,k,i,ib,iprot),k=1,npiece(i,1,ib,iprot)),") and",j,
  94      &     " (",(ifrag(1,k,j,ib,iprot),ifrag(2,k,j,ib,iprot),
  95      &     k=1,npiece(j,1,ib,iprot)),")"
  96           write (iout,*) "Number of contacts",
  97      &     ncont_interfrag(ind)
  98           ind=icant(i,j)
  99           do k=1,ncont_interfrag(ind)
 100             i1=icont_interfrag(1,k,ind)
 101             i2=icont_interfrag(2,k,ind)
 102             it1=itype(i1)
 103             it2=itype(i2)
 104             write (iout,'(i3,2x,a,i4,2x,a,i4)')
 105      &        i,restyp(it1),i1,restyp(it2),i2
 106           enddo
 107         enddo
 108         enddo
 109       endif
 110       return
 111       end