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Atom.py

# Copyright (C) 2002, Thomas Hamelryck (thamelry@binf.ku.dk)
# This code is part of the Biopython distribution and governed by its
# license.  Please see the LICENSE file that should have been included
# as part of this package.           

# Python stuff
import numpy

# My stuff
from Entity import DisorderedEntityWrapper
from Vector import Vector

__doc__="Atom class, used in Structure objects."

00015 class Atom:
00016     def __init__(self, name, coord, bfactor, occupancy, altloc, fullname, serial_number,
                 element=None):
        """
        Atom object.

        The Atom object stores atom name (both with and without spaces), 
        coordinates, B factor, occupancy, alternative location specifier
        and (optionally) anisotropic B factor and standard deviations of 
        B factor and positions.
  
        @param name: atom name (eg. "CA"). Note that spaces are normally stripped.
        @type name: string

        @param coord: atomic coordinates (x,y,z)
        @type coord: Numeric array (Float0, size 3)

        @param bfactor: isotropic B factor
        @type bfactor: number 

        @param occupancy: occupancy (0.0-1.0)
        @type occupancy: number

        @param altloc: alternative location specifier for disordered atoms
        @type altloc: string

        @param fullname: full atom name, including spaces, e.g. " CA ". Normally
        these spaces are stripped from the atom name. 
        @type fullname: string

        @param element: atom element, e.g. "C" for Carbon, "HG" for mercury,
        @type fullname: uppercase string (or None if unknown)
        """
        self.level="A"
        # Reference to the residue 
        self.parent=None
        # the atomic data
        self.name=name      # eg. CA, spaces are removed from atom name
        self.fullname=fullname  # e.g. " CA ", spaces included
        self.coord=coord
        self.bfactor=bfactor
        self.occupancy=occupancy
        self.altloc=altloc
        self.full_id=None   # (structure id, model id, chain id, residue id, atom id)
        self.id=name        # id of atom is the atom name (e.g. "CA")
        self.disordered_flag=0
        self.anisou_array=None
        self.siguij_array=None
        self.sigatm_array=None
        self.serial_number=serial_number
        # Dictionary that keeps addictional properties
        self.xtra={}
        if element is None :
            import warnings
            from PDBExceptions import PDBConstructionWarning
            warnings.warn("Atom object (name=%s) without element" % name,
                          PDBConstructionWarning)
            element = "?"
            print name, "--> ?"
        elif len(element)>2 or element != element.upper() or element != element.strip():
            raise ValueError(element)
        self.element=element
        
    # Special methods   

    def __repr__(self):
        "Print Atom object as <Atom atom_name>."
        return "<Atom %s>" % self.get_id()

00084     def __sub__(self, other):
        """
        Calculate distance between two atoms.
        
        Example:
            >>> distance=atom1-atom2

        @param other: the other atom
        @type other: L{Atom}
        """
        diff=self.coord-other.coord
        return numpy.sqrt(numpy.dot(diff,diff))

    # set methods

    def set_serial_number(self, n):
        self.serial_number=n

    def set_bfactor(self, bfactor):
        self.bfactor=bfactor

    def set_coord(self, coord):
        self.coord=coord

    def set_altloc(self, altloc):
        self.altloc=altloc

    def set_occupancy(self, occupancy):
        self.occupancy=occupancy

00114     def set_sigatm(self, sigatm_array):
        """
        Set standard deviation of atomic parameters.

        The standard deviation of atomic parameters consists
        of 3 positional, 1 B factor and 1 occupancy standard 
        deviation.

        @param sigatm_array: standard deviations of atomic parameters.
        @type sigatm_array: Numeric array (length 5)
        """
        self.sigatm_array=sigatm_array

00127     def set_siguij(self, siguij_array):
        """
        Set standard deviations of anisotropic temperature factors.

        @param siguij_array: standard deviations of anisotropic temperature factors.
        @type siguij_array: Numeric array (length 6)
        """
        self.siguij_array=siguij_array

00136     def set_anisou(self, anisou_array):
        """
        Set anisotropic B factor.

        @param anisou_array: anisotropic B factor.
        @type anisou_array: Numeric array (length 6)
        """
        self.anisou_array=anisou_array


    # Public methods    

00148     def flag_disorder(self):
        """Set the disordered flag to 1.

        The disordered flag indicates whether the atom is disordered or not.
        """
        self.disordered_flag=1

    def is_disordered(self):
        "Return the disordered flag (1 if disordered, 0 otherwise)."
        return self.disordered_flag 

00159     def set_parent(self, parent):
        """Set the parent residue.

        Arguments:
        o parent - Residue object
        """
        self.parent=parent
    
    def detach_parent(self):
        "Remove reference to parent."
        self.parent=None

    def get_sigatm(self):
        "Return standard deviation of atomic parameters."
        return self.sigatm_array

    def get_siguij(self):
        "Return standard deviations of anisotropic temperature factors."
        return self.siguij_array

    def get_anisou(self):
        "Return anisotropic B factor."
        return self.anisou_array

    def get_parent(self):
        "Return parent residue."
        return self.parent

    def get_serial_number(self):
        return self.serial_number

    def get_name(self):
        "Return atom name."
        return self.name

    def get_id(self):
        "Return the id of the atom (which is its atom name)."
        return self.id

00198     def get_full_id(self):
        """Return the full id of the atom.

        The full id of an atom is the tuple 
        (structure id, model id, chain id, residue id, atom name, altloc).
        """
        return self.parent.get_full_id()+((self.name, self.altloc),)
    
    def get_coord(self):
        "Return atomic coordinates."
        return self.coord

    def get_bfactor(self):
        "Return B factor."
        return self.bfactor

    def get_occupancy(self):
        "Return occupancy."
        return self.occupancy

    def get_fullname(self):
        "Return the atom name, including leading and trailing spaces."
        return self.fullname

    def get_altloc(self):
        "Return alternative location specifier."
        return self.altloc

    def get_level(self):
        return self.level

00229     def transform(self, rot, tran):
        """
        Apply rotation and translation to the atomic coordinates.

        Example:
                >>> rotation=rotmat(pi, Vector(1,0,0))
                >>> translation=array((0,0,1), 'f')
                >>> atom.transform(rotation, translation)

        @param rot: A right multiplying rotation matrix
        @type rot: 3x3 Numeric array

        @param tran: the translation vector
        @type tran: size 3 Numeric array
        """
        self.coord=numpy.dot(self.coord, rot)+tran
        
00246     def get_vector(self):
        """
        Return coordinates as Vector.

        @return: coordinates as 3D vector
        @rtype: Vector
        """
        x,y,z=self.coord
        return Vector(x,y,z)


00257 class DisorderedAtom(DisorderedEntityWrapper):
    """
    This class contains all Atom objects that represent the same disordered
    atom. One of these atoms is "selected" and all method calls not caught
    by DisorderedAtom are forwarded to the selected Atom object. In that way, a
    DisorderedAtom behaves exactly like a normal Atom. By default, the selected 
    Atom object represents the Atom object with the highest occupancy, but a 
    different Atom object can be selected by using the disordered_select(altloc) 
    method. 
    """
00267     def __init__(self, id):
        """
        Arguments:
        o id - string, atom name
        """
        self.last_occupancy=-1
        DisorderedEntityWrapper.__init__(self, id)

    # Special methods

    def __repr__(self):
        return "<Disordered Atom %s>" % self.get_id() 

    def disordered_add(self, atom):
        "Add a disordered atom."
        # Add atom to dict, use altloc as key   
        atom.flag_disorder()
        # set the residue parent of the added atom
        residue=self.get_parent()
        atom.set_parent(residue)
        altloc=atom.get_altloc()
        occupancy=atom.get_occupancy()
        self[altloc]=atom
        if occupancy>self.last_occupancy:
            self.last_occupancy=occupancy
            self.disordered_select(altloc)

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