====== ase.atom ======
  /usr/local/lib/python2.7/dist-packages/ase/atom.py
This module defines the Atom object.
 
===== Modules =====
  * numpy
  * warnings


 
===== Classes =====

      
 
__builtin__.object 
Atom 
 
===== class Atom(__builtin__.object) =====

   
Class for representing a single atom.
 
==== Parameters: ====

^Name^Type^Description^ 
|''symbol''| str or int|    Can be a chemical symbol (str) or an atomic number (int).|
|''position''| sequence of 3 floats|    Atomic 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: ====

<code>
__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)
</code>   

==== 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 =====

      
<code python> 
atomic_masses = array([ 0. , 1.00794, 4.0026 , 6.... 
                        nan, nan, nan, nan])
</code>
<code python> 
atomic_numbers = {'Ac': 89, 'Ag': 47, 'Al': 13, 'Am': 95, 'Ar': 18,
                  'As': 33, 'At': 85, 'Au': 79, 'B': 5, 'Ba': 56, ...}
</code>
<code python> 
chemical_symbols = ['X', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 
                    'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 
                    'Ar', 'K', ...]
</code>
<code python> 
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)}
</code>