Global Variables

In Xtals.jl, global variables are stored in a dictionary called rc. The entries in rc are used for holding various important pieces of information:

• rc[:atomic_masses] : a dictionary which maps atomic species to their masses in AMU
• rc[:cpk_colors] : a dictionary which maps atomic species to their CPK colors
• rc[:bonding_rules] : an array which lists the maximum bonding distances between each pair of atom types in Å
• rc[:covalent_radii] : a dictionary which maps atomic species to their covalent radii in Å
• rc[:paths] : a dictionary of paths to directories to search for input data

The rc[:paths] dictionary holds the following:

• rc[:paths][:crystals] : the path to find crystallographic files (.cif, .cssr) to read in
• rc[:paths][:data] : not directly used by Xtals.jl, but important for other packages which use Xtals, e.g. PorousMaterials.jl