source/cluster/wham/src/contact.f

   1       subroutine contact(lprint,ncont,icont)
   2       include 'DIMENSIONS'
   3       include 'COMMON.IOUNITS'
   4       include 'COMMON.CHAIN'
   5       include 'COMMON.INTERACT'
   6       include 'COMMON.FFIELD'
   7       include 'COMMON.NAMES'
   8       real*8 facont /1.569D0/  ! facont = (2/(1-sqrt(1-1/4)))**(1/6)
   9       integer ncont,icont(2,maxcont)
  10       logical lprint
  11       ncont=0
  12       kkk=3
  13 c     print *,'nnt=',nnt,' nct=',nct
  14       do i=nnt+kkk,nct
  15         iti=itype(i)
  16         do j=nnt,i-kkk
  17           itj=itype(j)
  18           if (ipot.ne.4) then
  19 c           rcomp=sigmaii(iti,itj)+1.0D0
  20             rcomp=facont*sigmaii(iti,itj)
  21           else
  22 c           rcomp=sigma(iti,itj)+1.0D0
  23             rcomp=facont*sigma(iti,itj)
  24           endif
  25 c         rcomp=6.5D0
  26 c         print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j)
  27           if (dist(nres+i,nres+j).lt.rcomp) then
  28             ncont=ncont+1
  29             icont(1,ncont)=i
  30             icont(2,ncont)=j
  31           endif
  32         enddo
  33       enddo
  34       if (lprint) then
  35         write (iout,'(a)') 'Contact map:'
  36         do i=1,ncont
  37           i1=icont(1,i)
  38           i2=icont(2,i)
  39           it1=itype(i1)
  40           it2=itype(i2)
  41           write (iout,'(i3,2x,a,i4,2x,a,i4)')
  42      &     i,restyp(it1),i1,restyp(it2),i2
  43         enddo
  44       endif
  45       return
  46       end
  47 c----------------------------------------------------------------------------
  48       double precision function contact_fract(ncont,ncont_ref,
  49      &                                     icont,icont_ref)
  50       include 'DIMENSIONS'
  51       include 'COMMON.IOUNITS'
  52       integer ncont,ncont_ref,icont(2,maxcont),icont_ref(2,maxcont)
  53       nmatch=0
  54 c     print *,'ncont=',ncont,' ncont_ref=',ncont_ref
  55 c     write (iout,'(20i4)') (icont_ref(1,i),i=1,ncont_ref)
  56 c     write (iout,'(20i4)') (icont_ref(2,i),i=1,ncont_ref)
  57 c     write (iout,'(20i4)') (icont(1,i),i=1,ncont)
  58 c     write (iout,'(20i4)') (icont(2,i),i=1,ncont)
  59       do i=1,ncont
  60         do j=1,ncont_ref
  61           if (icont(1,i).eq.icont_ref(1,j) .and.
  62      &        icont(2,i).eq.icont_ref(2,j)) nmatch=nmatch+1
  63         enddo
  64       enddo
  65 c     print *,' nmatch=',nmatch
  66 c     contact_fract=dfloat(nmatch)/dfloat(max0(ncont,ncont_ref))
  67       contact_fract=dfloat(nmatch)/dfloat(ncont_ref)
  68       return
  69       end