structure.ts

/**
 * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
 *
 * @author David Sehnal <david.sehnal@gmail.com>
 */

import * as B from 'benchmark'

import * as util from 'util'
import * as fs from 'fs'
import fetch from 'node-fetch'
import CIF from 'mol-io/reader/cif'

import { Structure, Model, Queries as Q, StructureElement, StructureSelection, StructureSymmetry, StructureQuery, Format, StructureProperties as SP } from 'mol-model/structure'
//import { Segmentation, OrderedSet } from 'mol-data/int'

import to_mmCIF from 'mol-model/structure/export/mmcif'
import { Vec3 } from 'mol-math/linear-algebra';
//import { printUnits } from 'apps/structure-info/model';
//import { EquivalenceClasses } from 'mol-data/util';

require('util.promisify').shim();
const readFileAsync = util.promisify(fs.readFile);
const writeFileAsync = util.promisify(fs.writeFile);

async function readData(path: string) {
    if (path.match(/\.bcif$/)) {
        const input = await readFileAsync(path)
        const data = new Uint8Array(input.byteLength);
        for (let i = 0; i < input.byteLength; i++) data[i] = input[i];
        return data;
    } else {
        return readFileAsync(path, 'utf8');
    }
}

// (Symbol as any).asyncIterator = (Symbol as any).asyncIterator || Symbol.for('Symbol.asyncIterator');

// interface ProgressGenerator<T> extends AsyncIterableIterator<number | T> {
//     next(cont?: boolean): Promise<IteratorResult<number | T>>
// }

// async function *test(): ProgressGenerator<boolean> {
//     const r = yield await new Promise<number>(res => res(10));
//     return r;
// }

// async function runIt(itP: () => ProgressGenerator<boolean>) {
//     const it = itP();
//     while (true) {
//         const { value, done } = await it.next(true);
//         if (done) return value;
//     }
// }

// runIt(test).then(r => console.log('rerdasdasda', r))

export async function readCIF(path: string) {
    console.time('readData');
    const input = await readData(path)
    console.timeEnd('readData');

    console.time('parse');
    const comp = typeof input === 'string' ? CIF.parseText(input) : CIF.parseBinary(input);
    const parsed = await comp.run();
    console.timeEnd('parse');
    if (parsed.isError) {
        throw parsed;
    }