目次

 

ase.atom

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

This module defines the Atom object.  

Modules

 

Classes

         builtin.object Atom  

class Atom(__builtin__.object)

    Class for representing a single atom.  

Parameters:

NameTypeDescription
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:

__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)}