/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author David Sehnal */ import { SpacegroupCell, Box3D } from 'mol-math/geometry' import { Tensor, Mat4, Vec3 } from 'mol-math/linear-algebra' /** The basic unit cell that contains the data. */ interface VolumeData { readonly cell: SpacegroupCell, readonly fractionalBox: Box3D, readonly data: Tensor, readonly dataStats: Readonly<{ min: number, max: number, mean: number, sigma: number }> } namespace VolumeData { export const Empty: VolumeData = { cell: SpacegroupCell.Zero, fractionalBox: Box3D.empty(), data: Tensor.create(Tensor.Space([0, 0, 0], [0, 1, 2]), Tensor.Data1([])), dataStats: { min: 0, max: 0, mean: 0, sigma: 0 } } const _scale = Mat4.zero(), _translate = Mat4.zero(); export function getGridToCartesianTransform(volume: VolumeData) { const { data: { space } } = volume; const scale = Mat4.fromScaling(_scale, Vec3.div(Vec3.zero(), Box3D.size(Vec3.zero(), volume.fractionalBox), Vec3.ofArray(space.dimensions))); const translate = Mat4.fromTranslation(_translate, volume.fractionalBox.min); return Mat4.mul3(Mat4.zero(), volume.cell.fromFractional, translate, scale); } export function areEquivalent(volA: VolumeData, volB: VolumeData) { return volA === volB } } type VolumeIsoValue = VolumeIsoValue.Absolute | VolumeIsoValue.Relative namespace VolumeIsoValue { export type Relative = Readonly<{ kind: 'relative', relativeValue: number }> export type Absolute = Readonly<{ kind: 'absolute', absoluteValue: number }> export function absolute(value: number): Absolute { return { kind: 'absolute', absoluteValue: value }; } export function relative(value: number): Relative { return { kind: 'relative', relativeValue: value }; } export function calcAbsolute(stats: VolumeData['dataStats'], relativeValue: number): number { return relativeValue * stats.sigma + stats.mean } export function calcRelative(stats: VolumeData['dataStats'], absoluteValue: number): number { return stats.sigma === 0 ? 0 : ((absoluteValue - stats.mean) / stats.sigma) } export function toAbsolute(value: VolumeIsoValue, stats: VolumeData['dataStats']): Absolute { return value.kind === 'absolute' ? value : { kind: 'absolute', absoluteValue: VolumeIsoValue.calcAbsolute(stats, value.relativeValue) } } export function toRelative(value: VolumeIsoValue, stats: VolumeData['dataStats']): Relative { return value.kind === 'relative' ? value : { kind: 'relative', relativeValue: VolumeIsoValue.calcRelative(stats, value.absoluteValue) } } } export { VolumeData, VolumeIsoValue }