assoc_site_indices

despasito.equations_of_state.saft.Aassoc.assoc_site_indices

assoc_site_indices(nk, molecular_composition, xi=None)[source]

Make a list of sets of indices that allow quick identification of the relevant association sites.

This is needed for solving Xika, the fraction of molecules of component i that are not bonded at a site of type a on group k.

Parameters:

  • nk (numpy.ndarray) – A matrix of (Nbeads x Nsites) Contains for each bead the number of each type of site

  • molecular_composition (numpy.ndarray) – \(\nu_{i,k}/k_B\). Array of number of components by number of bead types. Defines the number of each type of group in each component.

  • xi (numpy.ndarray, Optional, default=None) – Mole fraction of each component, sum(xi) should equal 1.0

Returns:

indices – A list of sets of (component, bead, site) to identify the values of the Xika matrix that are being fit

Return type:

list[list]