#!/usr/bin/env python
# -*- coding: utf-8 -*-

# Please see accompanying webpage:
#
# http://www.warwick.ac.uk/go/peter_cock/python/ramachandran/calculate/
# vhttp://www2.warwick.ac.uk/fac/sci/moac/people/students/peter_cock/python/ramachandran/
#
# This code relies on Thomas Hamelryck's Bio.PDB module in BioPython:
#
# http://www.biopython.org
#
# It assumes the input file 1HMP.pdb is in the current directory,
# and generates an output file 1HMP_biopython.tsv in the current directory.

import math
def degrees(rad_angle) :
    """Converts any angle in radians to degrees.

    If the input is None, the it returns None.
    For numerical input, the output is mapped to [-180,180]
    """
    if rad_angle is None :
        return None
    angle = rad_angle * 180 / math.pi
    while angle > 180 :
        angle = angle - 360
    while angle < -180 :
        angle = angle + 360
    return angle

def ramachandran_type(residue, next_residue) :
    """Expects Bio.PDB residues, returns ramachandran 'type'

    If this is the last residue in a polypeptide, use None
    for next_residue.

    Return value is a string: "General", "Glycine", "Proline"
    or "Pre-Pro".
    """
    if residue.resname.upper()=="GLY" :
        return "Glycine"
    elif residue.resname.upper()=="PRO" :
        return "Proline"
    elif next_residue is not None \
    and next_residue.resname.upper()=="PRO" :
        #exlcudes those that are Pro or Gly
        return "Pre-Pro"
    else :
        return "General"

pdb_code = "pdb/01/pdb201d.ent"

print "About to load Bio.PDB and the PDB file..."
import Bio.PDB
structure = Bio.PDB.PDBParser().get_structure(pdb_code, "%s" % pdb_code)
print "Done"

print "About to save angles to file..."
output_file = open("%s_biopython.tsv" % pdb_code,"w")
for model in structure :
    for chain in model :
        print "Chain %s" % str(chain.id)
        polypeptides = Bio.PDB.CaPPBuilder().build_peptides(chain)
        for poly_index, poly in enumerate(polypeptides) :
            phi_psi = poly.get_phi_psi_list()
            for res_index, residue in enumerate(poly) :
                phi, psi = phi_psi[res_index]
                if phi and psi :
                    #Don't write output when missing an angle
                    output_file.write("%s:Chain%s:%s%i\t%f\t%f\t%s\n" \
                        % (pdb_code, str(chain.id), residue.resname,
                           residue.id[1], degrees(phi), degrees(psi),
                           ramachandran_type(residue, poly[res_index+1])))
output_file.close()
print "Done"