Class Superposition

Hierarchy

Superposition

Index

Constructors

constructor

Properties

Methods

Constructors

constructor

new Superposition(atoms1: Structure | Float32Array, atoms2: Structure | Float32Array): Superposition

- Defined in src/align/superposition.ts:29
Parameters
- atoms1: Structure | Float32Array
- atoms2: Structure | Float32Array
Returns Superposition

Properties

A

A: Matrix = new Matrix(3, 3)

R

R: Matrix = new Matrix(3, 3)

U

U: Matrix = new Matrix(3, 3)

V

V: Matrix = new Matrix(3, 3)

VH

VH: Matrix = new Matrix(3, 3)

W

W: Matrix = new Matrix(1, 3)

Private c

c: Matrix = new Matrix(3, 3)

coords1t

coords1t: Matrix

coords2t

coords2t: Matrix

mean1

mean1: number[]

mean2

mean2: number[]

Private tmp

tmp: Matrix = new Matrix(3, 3)

Methods

_superpose

_superpose(coords1: Matrix, coords2: Matrix): void

- Defined in src/align/superposition.ts:72
Parameters
- coords1: Matrix
- coords2: Matrix
Returns void

prepCoords

prepCoords(atoms: Structure | Float32Array, coords: Matrix, n: number): void

- Defined in src/align/superposition.ts:97
Parameters
- atoms: Structure | Float32Array
- coords: Matrix
- n: number
Returns void

transform

transform(atoms: Structure | Float32Array): void

- Defined in src/align/superposition.ts:119
Parameters
- atoms: Structure | Float32Array
Returns void

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