XPLOR script for Phi-Psi

barani barani at dart.cc.purdue.edu
Sun Jul 16 18:47:38 EST 1995


! I have another program written in C to do the same and both
! give the same result; if you need that program, pl send
! email. Below is XPLOR version that you may find it easy to
! copy and use than type in the program from the manual.
! Changes required in lines 1,2,3 for file names and the selection 
! statement in the xrefin for the 'LAST' residue number; 
! the output file name is rama.list
! 
structure @name.psf end    
coordinates @name.pdb end  
param @param19x end    
vector ident (store1) ( name ca)
xrefin
 selection=(residue 1:LAST)  
end
set display=rama.list end
set echo=off end
set message=off end

evaluate ($pre_atom_id=1)
evaluate ($pre_pre_atom_id =1)

 for $atom_id in id (name ca) loop main
   if ($pre_pre_atom_id > 0) then

   pick dihedral    {pick phi}

    (byres ( id $pre_pre_atom_id) and name C)
    (byres ( id $pre_atom_id) and name N)
    (byres ( id $pre_atom_id) and name CA)
    (byres ( id $pre_atom_id) and name C)

   geometry
   evaluate( $phi=$result)
 
   pick dihedral         {pick psi}

    (byres ( id $pre_atom_id) and name N)
    (byres ( id $pre_atom_id) and name CA)
    (byres ( id $pre_atom_id) and name C)
    (byres ( id $atom_id) and name N)

  geometry
  evaluate ($psi=$result)

  vector show element (resname) (byresidue (id $pre_atom_id ) and
                      name CA)
 evaluate ($resname=$result)

  if ($resname = "GLY") then
     display 0  $phi $psi
  else
     display  1 $phi $psi
  end if

  end if
 
  evaluate ($pre_pre_atom_id=$pre_atom_id)
  evaluate ($pre_atom_id=$atom_id)
end loop main

stop





More information about the Xtal-log mailing list