spindry.Atom

class spindry.Atom(id, element_string, radius=None, sigma=None, epsilon=None, charge=None)[source]

Bases: object

Atom.

Parameters:

  • id (int) – ID to be assigned to atom.

  • element_string (str) – Atom element symbol as string.

  • radius (float | None) – Radius (Default is from STREUSSEL) in angstrom.

  • sigma (float | None) – Value of sigma for custom potentials.

  • epsilon (float | None) – Value of epsilon for custom potentials.

  • charge (float | None) – Value of atomic charge for custom potentials.

Methods

get_element_string

Get atom element symbol.

get_id

Get atom ID.

get_radius

Get atomic radius (STREUSEL).

Attributes

charge

epsilon

radius

sigma

id

element_string

get_element_string()[source]

Get atom element symbol.

Return type:

str

get_id()[source]

Get atom ID.

Return type:

int

get_radius()[source]

Get atomic radius (STREUSEL).

Return type:

float | None

charge: float | None = None
element_string: str
epsilon: float | None = None
id: int
radius: float | None = None
sigma: float | None = None