crystal_toolkit.core.legend module

class crystal_toolkit.core.legend.Legend(site_collection: SiteCollection | Site, color_scheme: str = 'Jmol', radius_scheme: str = 'uniform', cmap: str = 'coolwarm', cmap_range: tuple[float, float] | None = None)[source]

Bases: MSONable

Help generate a legend (colors and radii) for a Structure or Molecule such that colors and radii can be displayed for the appropriate species.

Note that species themselves have a color (for example, Oxygen is typically red), but that we might also want to color-code by site properties (for example, magnetic moment), thus this class has to take into account both the species present and its context (the specific site the species is at) to correctly generate the legend.

static analyze_site_props(site_collection: SiteCollection) → dict[str, list[str]][source]

Returns: A dictionary with keys “scalar”, “matrix”, “vector”, “categorical” and values of a list of site property names corresponding to each type

default_color = [0, 0, 0]
default_color_scheme = 'Jmol'
default_radius = 1.0
fallback_radius = 0.5
static generate_accessible_color_scheme_on_the_fly(site_collection: SiteCollection) → dict[str, dict[str, tuple[int, int, int]]][source]

e.g. for a color scheme more appropriate for people with color blindness

Parameters

site_collection – SiteCollection

Returns: A dictionary in similar format to EL_COLORS

static generate_categorical_color_scheme_on_the_fly(site_collection: SiteCollection, site_prop_types) → dict[str, dict[str, tuple[int, int, int]]][source]

e.g. for Wykcoff

Parameters

site_collection – SiteCollection

Returns: A dictionary in similar format to EL_COLORS

get_color(sp: Specie | Element, site: Site | None = None) → str[source]

Get a color to render a specific species. Optionally, you can provide a site for context, since …

Parameters

  • sp – Specie or Element

  • site – Site

Returns: Color

get_legend() → dict[str, Any][source]
get_radius(sp: Specie | Element, site: Site | None = None) → float[source]
static get_species_str(sp: Specie | Element) → str[source]
Parameters

sp – Specie or Element

Returns: string representation

uniform_radius = 0.5