Interface Dataset

A dataset containing all the data to be displayed.

interface Dataset {
    environments?: Environment[];
    meta: Metadata;
    parameters?: {
        [name: string]: Parameter;
    };
    properties: {
        [name: string]: Property;
    };
    settings?: Partial<Settings>;
    shapes?: {
        [name: string]: ShapeParameters;
    };
    structures: Structure[] | UserStructure[];
}

Properties

environments? meta parameters? properties settings? shapes? structures

Properties

Optionalenvironments

environments?: Environment[]

List of atom-centered environments in the dataset.

Currently, the code assumes that every atom is associated with an environment. This may change in the future.

meta

meta: Metadata

metadata for this dataset

Optionalparameters

parameters?: {
    [name: string]: Parameter;
}

Parameters of multidimensional properties

properties

properties: {
    [name: string]: Property;
}

List of properties for the structures (target == "structure"), or atom-centered environments in the structures (target == "atom").

For structure properties, the values array of the property should have the same size as the structure list in Dataset.structures.

For atomic properties, the values array of the property should have the same size as the environments list in Dataset.environments.

Optionalsettings

settings?: Partial<Settings>

Settings for visualization of this dataset

Optionalshapes

shapes?: {
    [name: string]: ShapeParameters;
}

Dictionary containing shape information about the dataset. Each shape is associated with a name that will also be used in the GUI, and the definition of the type and parameters of each shape is given by in the ShapeParameters dictionary.

structures

structures: Structure[] | UserStructure[]

List of structures in the dataset.

The structures can either follow the Structure interface, in which case they will be loaded as-defined; or contain any kind of data as a UserStructure, in which case the ViewersGrid.loadStructure callback should be set to translate from whatever is stored to a Structure.

Settings

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Properties