get_num_mols#

mbgdml.structure_gen.utils.get_num_mols(mol_fractions, molar_masses, mass_densities, shape, length_scale)[source]#

Compute the number of molecules for each species given their mole fraction and mass densities.

Parameters:

  • mol_fractions (numpy.ndarray, ndim: 1) – Mole fractions of all species.

  • molar_masses (numpy.ndarray, ndim: 1) – Molar masses of each species in g/mol.

  • mass_densities (numpy.ndarray, ndim: 1) – Mass density of the all species in kg/m3.

  • shape (str) – Desired packmol shape. Supported options: sphere, box.

  • length_scale (float) –

    Relevant length scale in Angstroms for the packmol shape.

    • sphere: diameter;

    • box: side length.

Returns:

Number of molecules for the specified shape and density.

Return type:

numpy.ndarray