- class chemfiles.Atom(name, type=None)¶
Atomis a particle in the current
Frame. It stores the following atomic properties:
The atom name is usually an unique identifier (
"C_a") while the atom type will be shared between all particles of the same type:
Create a new
Atomwith the given
typeis present, use it as the atom type. Else the atom name is used as atom type.
- property atomic_number¶
Try to get the atomic number of this
Atomfrom its type. If the atomic number can not be found, returns 0.
- property covalent_radius¶
Try to get the covalent radius of this
Atomfrom its type. If the radius can not be found, returns 0.
- property full_name¶
Try to get the full name of this
Atomfrom its type. For example, the full name of “He” is “Helium”. If the name can not be found, returns the empty string.
Get the name of all properties in this atom.
Get the number of properties in this atom.