Atom (qcip_tools.atom)
API documentation
- class qcip_tools.atom.Atom(atomic_number=None, symbol=None, position=None, mass=None)
Create an atom. You must gives either symbol or atomic_number.
The object is mutable.
- Parameters:
atomic_number (int) – the atomic number
symbol (str) – the atom symbol (starting with an upercase letter)
position (list|numpy.ndarray) – atom position
mass (float) – define the mass (for an isotope, for example)
- charge()
Get atomic charge.
- Returns:
Charge
- Return type:
int
- is_dummy()
Return if an atom is dummy
- Return type:
bool
- number_of_core_electrons()
Return the number of core electrons
- Return type:
int
- number_of_electrons()
- Returns:
the number of electrons in the atoms
- Return type:
int
- number_of_protons()
- Returns:
the number of protons
- Return type:
int
- number_of_valence_electrons()
Get the number of valence electrons
- Return type:
int