/usr/local/lib/python2.7/dist-packages/ase/atom.py

This module defines the Atom object.  

• numpy
• warnings

         builtin.object Atom  

    Class for representing a single atom.  

__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)

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

atomproperty(name, doc)

Helper function to easily create Atom attribute property.

xyzproperty(index)

Helper function to easily create Atom XYZ-property.

 
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)}