This module defines the Atom object.

Modules
		numpy warnings

Classes
		__builtin__.object Atom   class Atom(__builtin__.object)     Class for representing a single atom.   Parameters:   symbol: str or int     Can be a chemical symbol (str) or an atomic number (int). position: sequence of 3 floats     Atomi position. tag: int     Special purpose tag. momentum: sequence of 3 floats     Momentum for atom. mass: float     Atomic mass in atomic units. magmom: float or 3 floats     Magnetic moment. charge: float     Atomic charge.     Methods defined here: __init__(self, symbol='X', position=(0, 0, 0), tag=None, momentum=None, mass=None, magmom=None, charge=None, atoms=None, index=None) __repr__(self) cut_reference_to_atoms(self) Cut reference to atoms object. delete(self, name) Delete attribute. get(self, name) Get attribute, return default if not explicitely set. get_atomic_number(self) get_charge(self) get_initial_magnetic_moment(self) get_mass(self) get_momentum(self) get_position(self) get_raw(self, name) Get attribute, return None if not explicitely set. get_symbol(self) get_tag(self) set(self, name, value) Set attribute. set_atomic_number(self, value) set_charge(self, value) set_initial_magnetic_moment(self, value) set_mass(self, value) set_momentum(self, value) set_position(self, value) set_symbol(self, value) set_tag(self, value) Data descriptors defined here: atoms charge Atomic charge data index magmom Initial magnetic moment mass Atomic mass momentum XYZ-momentum number Atomic number position XYZ-coordinates symbol Chemical symbol tag Integer tag x X-coordinate y Y-coordinate z Z-coordinate

Functions
		atomproperty(name, doc) Helper function to easily create Atom attribute property. xyzproperty(index) Helper function to easily create Atom XYZ-property.

Data
		atomic_masses = array([ 0. , 1.00794, 4.0026 , 6.... nan, nan, nan, nan]) atomic_numbers = {'Ac': 89, 'Ag': 47, 'Al': 13, 'Am': 95, 'Ar': 18, 'As': 33, 'At': 85, 'Au': 79, 'B': 5, 'Ba': 56, ...} chemical_symbols = ['X', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', ...] names = {'charge': ('charges', 0.0), 'magmom': ('magmoms', 0.0), 'mass': ('masses', None), 'momentum': ('momenta', array([ 0., 0., 0.])), 'number': ('numbers', 0), 'position': ('positions', array([ 0., 0., 0.])), 'tag': ('tags', 0)}