!
! setup_angledb.tbl
! Sets up the selections for the various angle database stuff
! Works with angledb_expe.tbl
!
! WARNING: this script overwrites the store6, store7, and store8 arrays
!
! by John Kuszewski 8/5/96
!

set message off echo off end

!
! need to select all the residues that immediately preceed a proline
! in order to designate them "xpr"
!
! xpr residues are stored in the store6 array
!

 do (store6 = 0) (all)

for $count in id (name ca and resn pro) loop database
    show elem (segid) (id $count)
   eval ($curSeg = $result)
    show elem (resid) (id $count)
   eval ($curRes = decode($result))
   eval ($prevRes = $curRes - 1)
    identify (store6) (store6 or (resid $prevRes and segid $curSeg))
end loop database


!
! get selections for N and C termini
! 
! atoms that are in N terminal residues are selected in store7
! atoms that are in C terminal residues are selected in store8
! 

 do (store7 = 0) (all)
 do (store8 = 0) (all)

for $count in id (name ca) loop database
    show elem (segid) (id $count)
   eval ($curSeg = $result)
    show elem (resid) (id $count)
   eval ($curRes = decode($result))
   eval ($nextRes = $curRes + 1)
   eval ($prevRes = $curRes - 1)
    do (store9 = 1) (all)
    show sum (store9) (resid $nextRes and segid $curSeg)
   eval ($nextResExists = $result)
    show sum (store9) (resid $prevRes and segid $curSeg)
   eval ($prevResExists = $result)
   if ($nextResExists = 0) then
       identify (store7) (store7 or (resid $curRes and segid $curSeg))
   end if
   if ($prevResExists = 0) then
       identity (store8) (store8 or (resid $curRes and segid $curSeg))
   end if
end loop database

!
! gly
!

for $count in id (name ca and resn gly and not store6) loop database

    show elem (segid) (id $count)
   eval ($curSeg = $result)
    show elem (resid) (id $count)
   eval ($curRes = $result)
   eval ($nextRes = adjustl(format("I4",decode ($curRes) + 1)))
   eval ($prevRes = adjustl(format("I4",decode ($curRes) - 1)))

   !
   ! now deal with BB selections -- 
   ! phi not defined for N terminal resids, 
   ! psi not defined for C terminal resids,
   ! omega not defined for C terminal resids,
   ! omega0 not defined for N terminal resids
   !
    do (x = x) (segid $curSeg and resid $curRes and (store7 or store8))
   if ($select < 1) then
      angledb 
      class phi_psi_tau3_rest
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
      end

      angledb 
      class phi_psi_omega_gly
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $nextRes and name ca)
      end

      angledb 
      class phi_psi_omega0_gly
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $prevRes and name ca)
      end

   end if

end loop database


!
! pro
!

!
! put some empty selection into store5
!

 identify (store5) (name junk)

for $count in id (name ca and resn pro and not store6 and not store5) loop database

    show elem (segid) (id $count)
   eval ($curSeg = $result)
    show elem (resid) (id $count)
   eval ($curRes = $result)
   eval ($nextRes = adjustl(format("I4",decode ($curRes) + 1)))
   eval ($prevRes = adjustl(format("I4",decode ($curRes) - 1)))

   !
   ! now deal with BB selections -- 
   ! phi not defined for N terminal resids, 
   ! psi not defined for C terminal resids,
   ! omega not defined for C terminal resids,
   ! omega0 not defined for N terminal resids
   !
    do (x = x) (segid $curSeg and resid $curRes and (store7 or store8))
   if ($select < 1) then
      angledb 
      class phi_psi_tau3_pro
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
      end

      angledb 
      class phi_psi_omega_pro
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $nextRes and name ca)
      end

      angledb 
      class phi_psi_omega0_pro
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $prevRes and name ca)
      end
   end if

end loop database

!
! Xpr--residues that are followed by a proline
! stored in store6, at the top of this file
!

for $count in id (name ca and store6) loop database

    show elem (segid) (id $count)
   eval ($curSeg = $result)
    show elem (resid) (id $count)
   eval ($curRes = $result)
   eval ($nextRes = adjustl(format("I4",decode ($curRes) + 1)))
   eval ($prevRes = adjustl(format("I4",decode ($curRes) - 1)))

   !
   ! now deal with BB selections -- 
   ! phi not defined for N terminal resids, 
   ! psi not defined for C terminal resids,
   ! omega not defined for C terminal resids,
   ! omega0 not defined for N terminal resids
   !
    do (x = x) (segid $curSeg and resid $curRes and (store7 or store8))
   if ($select < 1) then
      angledb 
      class phi_psi_tau3_xpr
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
      end

      angledb 
      class phi_psi_omega_xpr
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $nextRes and name ca)
      end

      angledb 
      class phi_psi_omega0_xpr
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $prevRes and name ca)
      end
   end if

end loop database

!
! rest     
!

for $count in id (name ca and not (resn gly or resn pro) and not store6) loop database

    show elem (segid) (id $count)
   eval ($curSeg = $result)
    show elem (resid) (id $count)
   eval ($curRes = $result)
   eval ($nextRes = adjustl(format("I4",decode ($curRes) + 1)))
   eval ($prevRes = adjustl(format("I4",decode ($curRes) - 1)))

   !
   ! now deal with BB selections -- 
   ! phi not defined for N terminal resids, 
   ! psi not defined for C terminal resids,
   ! omega not defined for C terminal resids,
   ! omega0 not defined for N terminal resids
   !
    do (x = x) (segid $curSeg and resid $curRes and (store7 or store8))
   if ($select < 1) then
      angledb 
      class phi_psi_tau3_rest
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
      end

      angledb 
      class phi_psi_omega_rest
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $nextRes and name ca)
      end

      angledb 
      class phi_psi_omega0_rest
      assign 
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name c)
         (segid $curSeg and resid $nextRes and name n)
         (segid $curSeg and resid $curRes and name ca)
         (segid $curSeg and resid $curRes and name n)
         (segid $curSeg and resid $prevRes and name c)
         (segid $curSeg and resid $prevRes and name ca)
      end

   end if

end loop database

set message on echo on end