Interface Structure

A single atomic structure

interface Structure {
    cell?: number[];
    names: string[];
    shapes?: {
        [name: string]: ShapeParameters;
    };
    size: number;
    x: number[];
    y: number[];
    z: number[];
}

Properties

cell? names shapes? size x y z

Properties

Optional cell

cell?: number[]

Unit cell of the system, given as [ax ay az bx by bz cx cy cz], where a, b, and c are the unit cell vectors. All values should be expressed in Angströms.

names

names: string[]

Names of all atoms in the structure

Optional shapes

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

possible shapes to display, multiple groups of shapes with different names are allowed

Type declaration

size

size: number

Number of atoms in the structure

x

x: number[]

x position (cartesian coordinate) of all atoms in the structure

This array should have the same size as Structure.names, and contain values expressed in Angströms.

y

y: number[]

y position (cartesian coordinate) of all atoms in the structure

This array should have the same size as Structure.names, and contain values expressed in Angströms.

z

z: number[]

z position (cartesian coordinate) of all atoms in the structure

This array should have the same size as Structure.names, and contain values expressed in Angströms.

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