# Copyright (c) 2002-08 Peter Guntert. All rights reserved.
## 7MACROS: cisprocheck - CYANA macro
##
## Parameters: (none)
##

var echo i j k avetrans avecis sdtrans sdcis cb cg ptrans pcis ptransrel pcisrel type

syntax $macro:

# Average value and standard deviations for the difference between the
# CB and CG shift from Schubert et al., J. Biomol. NMR 24, 149-154 (2002):

avetrans=4.51; sdtrans=1.17; avecis=9.64; sdcis=1.27

echo:=off
c=1.0/sqrt(2.0*pi)
print "                   CB      CG   CB-CG  Ptrans    Pcis  Result"
do i 1 nr
  rn=rnam(i)
  if (rn(1:3).eq.'PRO') then
    j=rnum(i)
    cb=shift(iatom('CB $j'),1)
    cg=shift(iatom('CG $j'),1)
    if (cb.ge.990.0 .or. cg.ge.990.0) then
      print "    $rn $j: no CB and/or CG shift"
    else
      d=cb-cg
      ptrans=c/sdtrans*exp(-0.5*((d-avetrans)/sdtrans)**2)
      pcis=c/sdcis*exp(-0.5*((d-avecis)/sdcis)**2)
      ptransrel=ptrans/(ptrans+pcis)
      pcisrel=pcis/(ptrans+pcis)
      if (ptransrel.gt.0.9) then
        type:='trans'
      else if (pcisrel.gt.0.9) then
        type:='cis'
      else
        type:='?'
      end if
      print "    $rn(1:4)$j(I4): $cb(F7.2) $cg(F7.2) $d(F7.2) $ptransrel(F7.3) $pcisrel(F7.3)  $type"
      k=iangle('OMEGA $j')
      if (k.gt.ndfree) then
        if (abs(dval(k)).lt.90.0 .and. type.eq.'trans') then
          print "*** WARNING: CB/CG shifts predict trans $rn $j but OMEGA is fixed to cis."
        else if (abs(dval(k)).gt.90.0 .and. type.eq.'cis') then
          print "*** WARNING: CB/CG shifts predict cis $rn $j but OMEGA is fixed to trans."
        end if
      end if
    end if
  end if
end do