molstar
Version:
A comprehensive macromolecular library.
59 lines (58 loc) • 1.93 kB
TypeScript
/**
* Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
*/
import { Vec3 } from '../../mol-math/linear-algebra';
import { Grid } from '../../mol-model/volume';
import { SphericalBasisOrder } from './spherical-functions';
import { Box3D, RegularGrid3d } from '../../mol-math/geometry';
import { ModelFormat } from '../../mol-model-formats/format';
export interface SphericalElectronShell {
exponents: number[];
angularMomentum: number[];
coefficients: number[][];
}
export interface Basis {
atoms: {
center: [number, number, number];
shells: SphericalElectronShell[];
}[];
}
export interface AlphaOrbital {
energy: number;
occupancy: number;
alpha: number[];
}
export interface CubeGridComputationParams {
basis: Basis;
/**
* for each electron shell compute a cutoff radius as
* const cutoffRadius = Math.sqrt(-Math.log(cutoffThreshold) / arrayMin(exponents));
*/
cutoffThreshold: number;
sphericalOrder: SphericalBasisOrder;
boxExpand: number;
gridSpacing: number | [atomCountThreshold: number, spacing: number][];
doNotComputeIsovalues?: boolean;
}
export interface CubeGridInfo {
params: CubeGridComputationParams;
dimensions: Vec3;
box: Box3D;
size: Vec3;
npoints: number;
delta: Vec3;
}
export interface CubeGrid {
grid: Grid;
isovalues?: {
negative?: number;
positive?: number;
};
}
export type CubeGridFormat = ModelFormat<CubeGrid>;
export declare function CubeGridFormat(grid: CubeGrid): CubeGridFormat;
export declare function isCubeGridData(f: ModelFormat): f is CubeGridFormat;
export declare function initCubeGrid(params: CubeGridComputationParams): CubeGridInfo;
export declare function createGrid(gridInfo: RegularGrid3d, values: Float32Array, axisOrder: number[]): Grid;