molstar
Version:
A comprehensive macromolecular library.
60 lines (59 loc) • 1.64 kB
TypeScript
/**
* Copyright (c) 2022-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { Task } from '../../../mol-task';
import { ReaderResult as Result } from '../result';
import { Column } from '../../../mol-data/db';
import { StringLike } from '../../common/string-like';
declare const Pointers: {
NATOM: string;
NTYPES: string;
NBONH: string;
MBONA: string;
NTHETH: string;
MTHETA: string;
NPHIH: string;
MPHIA: string;
NHPARM: string;
NPARM: string;
NNB: string;
NRES: string;
NBONA: string;
NTHETA: string;
NPHIA: string;
NUMBND: string;
NUMANG: string;
NPTRA: string;
NATYP: string;
NPHB: string;
IFPERT: string;
NBPER: string;
NGPER: string;
NDPER: string;
MBPER: string;
MGPER: string;
MDPER: string;
IFBOX: string;
NMXRS: string;
IFCAP: string;
NUMEXTRA: string;
NCOPY: string;
};
type PointerName = keyof typeof Pointers;
export interface PrmtopFile {
readonly version: string;
readonly title: ReadonlyArray<string>;
readonly pointers: Readonly<Record<PointerName, number>>;
readonly atomName: Column<string>;
readonly charge: Column<number>;
readonly mass: Column<number>;
readonly residueLabel: Column<string>;
readonly residuePointer: Column<number>;
readonly bondsIncHydrogen: Column<number>;
readonly bondsWithoutHydrogen: Column<number>;
readonly radii: Column<number>;
}
export declare function parsePrmtop(data: StringLike): Task<Result<PrmtopFile>>;
export {};