molstar
Version:
A comprehensive macromolecular library.
73 lines (72 loc) • 2.05 kB
TypeScript
/**
* Copyright (c) 2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author David Sehnal <david.sehnal@gmail.com>
* @author Ludovic Autin <ludovic.autin@gmail.com>
*/
import { Column } from '../../../mol-data/db';
interface LammpsUnitStyle {
mass: string;
distance: string;
time: string;
energy: string;
velocity: string;
force: string;
torque: string;
temperature: string;
pressure: string;
viscosity: string;
charge: string;
dipole?: string;
electricField?: string;
density: string;
scale: number;
}
export declare const lammpsUnitStyles: {
[key: string]: LammpsUnitStyle;
};
export declare const UnitStyles: readonly ["real", "metal", "si", "cgs", "electron", "micro", "nano", "lj"];
export type UnitStyle = typeof UnitStyles[number];
export interface LammpsDataFile {
readonly atoms: {
readonly count: number;
readonly atomId: Column<number>;
readonly moleculeId: Column<number>;
readonly atomType: Column<number>;
readonly charge: Column<number>;
readonly x: Column<number>;
readonly y: Column<number>;
readonly z: Column<number>;
};
readonly bonds: {
readonly count: number;
readonly bondId: Column<number>;
readonly bondType: Column<number>;
readonly atomIdA: Column<number>;
readonly atomIdB: Column<number>;
};
}
export interface LammpsBox {
lower: [number, number, number];
length: [number, number, number];
periodicity: [string, string, string];
}
export interface LammpsFrame {
count: number;
atomMode: string;
atomId: Column<number>;
moleculeId: Column<number>;
atomType: Column<number>;
x: Column<number>;
y: Column<number>;
z: Column<number>;
}
export interface LammpsTrajectoryFile {
frames: LammpsFrame[];
times: number[];
bounds: LammpsBox[];
timeOffset: number;
deltaTime: number;
}
export {};