class Atom(__builtin__.object) |
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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.
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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-coordinat
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