molstar
Version:
A comprehensive macromolecular library.
112 lines (111 loc) • 3.54 kB
JavaScript
;
/**
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* Taken/adapted from DensityServer (https://github.com/dsehnal/DensityServer)
*
* @author David Sehnal <david.sehnal@gmail.com>
*/
Object.defineProperty(exports, "__esModule", { value: true });
exports.run = run;
const tslib_1 = require("tslib");
const Api = tslib_1.__importStar(require("./api"));
const Coordinate = tslib_1.__importStar(require("./algebra/coordinate"));
const fs = tslib_1.__importStar(require("fs"));
const path = tslib_1.__importStar(require("path"));
async function run(jobs) {
let progress = 0;
const started = getTime();
for (const job of jobs) {
try {
await query(job);
}
catch (e) {
console.error(e);
}
progress++;
const elapsed = (getTime() - started) / 1000;
console.log(`[Progress] ${progress}/${jobs.length} in ${elapsed.toFixed(2)}s`);
}
}
function getTime() {
const t = process.hrtime();
return t[0] * 1000 + t[1] / 1000000;
}
async function query(job) {
var _a;
let box;
if (job.query.kind.toLocaleLowerCase() === 'cell') {
box = { kind: 'Cell' };
}
else if (job.query.space === 'fractional') {
box = {
kind: 'Fractional',
a: Coordinate.fractional(job.query.bottomLeft[0], job.query.bottomLeft[1], job.query.bottomLeft[2]),
b: Coordinate.fractional(job.query.topRight[0], job.query.topRight[1], job.query.topRight[2]),
};
}
else {
box = {
kind: 'Cartesian',
a: Coordinate.cartesian(job.query.bottomLeft[0], job.query.bottomLeft[1], job.query.bottomLeft[2]),
b: Coordinate.cartesian(job.query.topRight[0], job.query.topRight[1], job.query.topRight[2]),
};
}
const params = {
sourceFilename: job.source.filename,
sourceId: job.source.id,
asBinary: job.params.asBinary,
box,
detail: !job.params.detail ? 0 : job.params.detail,
forcedSamplingLevel: job.params.forcedSamplingLevel
};
if (!fs.existsSync(job.outputFolder)) {
makeDir(job.outputFolder);
}
const filename = path.join(job.outputFolder, (_a = job.outputFilename) !== null && _a !== void 0 ? _a : Api.getOutputFilename(job.source.name, job.source.id, params));
const res = () => wrapFile(filename);
await Api.queryBox(params, res);
}
function makeDir(path, root) {
const dirs = path.split(/\/|\\/g), dir = dirs.shift();
root = (root || '') + dir + '/';
try {
fs.mkdirSync(root);
}
catch (e) {
if (!fs.statSync(root).isDirectory())
throw new Error(e);
}
return !dirs.length || makeDir(dirs.join('/'), root);
}
function wrapFile(fn) {
const w = {
open() {
if (this.opened)
return;
this.file = fs.openSync(fn, 'w');
this.opened = true;
},
writeBinary(data) {
this.open();
fs.writeSync(this.file, Buffer.from(data));
return true;
},
writeString(data) {
this.open();
fs.writeSync(this.file, data);
return true;
},
end() {
if (!this.opened || this.ended)
return;
fs.close(this.file, function () { });
this.ended = true;
},
file: 0,
ended: false,
opened: false
};
return w;
}