molstar
Version:
A comprehensive macromolecular library.
66 lines (65 loc) • 2.75 kB
TypeScript
import { SpacegroupCell } from '../../../../mol-math/geometry';
/** Information about a region sampled in fractional coordinates */
export interface GridInfo {
/** Origin in fractional coords. */
origin: Fractional;
/** Box dimensions in fractional coords. */
dimensions: Fractional;
/** Grid delta in fractional coordinates along each axis (in axis order) */
delta: Fractional;
/** Sample count of the grid box */
sampleCount: number[];
}
/**
* Grid domain with the supplied info and "kind".
* The "kind" is used so that the TypeScript compiler
* can distinguish between different types of grids,
* e.g. GridDomain<'Data'>, GridDomain<'Query'>, GridDomain<'Block'>, etc.
*/
export interface GridDomain<K> extends GridInfo {
kind: K;
sampleVolume: number;
}
export declare const enum Space {
Cartesian = 0,
Fractional = 1,
Grid = 2
}
export interface Coord<S extends Space> {
kind: S;
'0': number;
'1': number;
'2': number;
[]: number;
}
export interface Cartesian extends Coord<Space.Cartesian> {
}
export interface Fractional extends Coord<Space.Fractional> {
}
export interface Grid<K> extends Coord<Space.Grid> {
domain: GridDomain<K>;
}
export declare function domain<K>(kind: K, info: GridInfo): GridDomain<K>;
export declare function cartesian(x: number, y: number, z: number): Cartesian;
export declare function fractional(x: number, y: number, z: number): Fractional;
export declare function grid<K>(domain: GridDomain<K>, x: number, y: number, z: number): Grid<K>;
export declare function withCoord<C extends (Coord<Space> | Grid<any>)>(a: C, x: number, y: number, z: number): C;
export declare function clone<C extends (Coord<Space> | Grid<any>)>(a: C): C;
export declare function cartesianToFractional(a: Cartesian, spacegroup: SpacegroupCell): Fractional;
export declare function fractionalToGrid<K>(a: Fractional, domain: GridDomain<K>, snap: 'bottom' | 'top'): Grid<K>;
export declare function gridToFractional<K>(a: Grid<K>): Fractional;
export declare function clampGridToSamples<K>(a: Grid<K>): Grid<K>;
export declare function add<S extends Space>(a: Coord<S>, b: Coord<S>): Coord<S>;
export declare function sub<S extends Space>(a: Coord<S>, b: Coord<S>): Coord<S>;
export declare function invert<S extends Space>(a: Coord<S>): Coord<S>;
/** Maps each grid point to a unique integer */
export declare function linearGridIndex<K>(a: Grid<K>): number;
export declare function gridMetrics(dimensions: {
[i: number]: number;
}): {
sizeX: number;
sizeXY: number;
sizeXYZ: number;
};
export declare function sampleCounts(dimensions: Fractional, delta: Fractional): number[];
export declare function round(v: number): number;