exatomic.util.builder module

Construction of Molecules

This module provides methods for constructing molecular structures

exatomic.util.builder.monatomic(element, unit='Angstrom', **kwargs)[source]
exatomic.util.builder.diatomic(element_a, element_b, length, unit='Angstrom', center=(0.0, 0.0, 0.0), orient='z', **kwargs)[source]

Construct a diatomic molecule.

Parameters:

  • element_a (str, int) – String abbreviation or element Z number

  • element_b (str, int) – String abbreviation or element Z number

  • length (float) – Bond length (default unit Angstrom)

  • unit (str) – Unit of length

  • origin (tuple) – Point position of the origin

  • orient (str) – Direction in which to orient the molecule

Returns:

uni (Universe) – Constructed universe containing the diatomic