TmMolStar/src/servers/model/test.ts

import { resolveJob } from './server/query';
import * as fs from 'fs'
import * as path from 'path'
import { StructureCache } from './server/structure-wrapper';
import { createJob } from './server/jobs';

function wrapFile(fn: string) {
    const w = {
        open(this: any) {
            if (this.opened) return;
            this.file = fs.openSync(fn, 'w');
            this.opened = true;
        },
        writeBinary(this: any, data: Uint8Array) {
            this.open();
            fs.writeSync(this.file, new Buffer(data));
            return true;
        },
        writeString(this: any, data: string) {
            this.open();
            fs.writeSync(this.file, data);
            return true;
        },
        end(this: any) {
            if (!this.opened || this.ended) return;
            fs.close(this.file, function () { });
            this.ended = true;
        },
        file: 0,
        ended: false,
        opened: false
    };

    return w;
}

export const basePath = path.join(__dirname, '..', '..', '..', '..')
export const examplesPath = path.join(basePath, 'examples')
export const outPath = path.join(basePath, 'build', 'test')
if (!fs.existsSync(outPath)) fs.mkdirSync(outPath);

async function run() {
    try {
        // const testFile = '1crn.cif'
        // const testFile = '1grm_updated.cif'
        // const testFile = 'C:/Projects/mol-star/molstar-proto/build/test/in/1grm_updated.cif'
        // const request = createJob({
        //     entryId: testFile,
        //     queryName: 'full',
        //     queryParams: { },
        // });
        const testFile = '1cbs_updated.cif'
        const request = createJob({
            entryId: path.join(examplesPath, testFile),
            queryName: 'full',
            queryParams: { }
        });

        // const request = createJob({
        //     entryId: path.join(examplesPath, testFile),
        //     queryName: 'atoms',
        //     queryParams: {
        //         atom_site: { label_comp_id: 'ALA' }
        //     }
        // });
        // const request = createJob({
        //     entryId: path.join(examplesPath, testFile),
        //     queryName: 'residueInteraction',
        //     queryParams: {
        //         atom_site: { label_comp_id: 'REA' },
        //         radius: 5
        //     }
        // });
        const encoder = await resolveJob(request);
        const writer = wrapFile(path.join(outPath, testFile));
        // const writer = wrapFile(path.join(outPath, '1grm_test.cif'));
        encoder.writeTo(writer);
        writer.end();
    } catch (e) {
        console.error(e)
    } finally {
        StructureCache.expireAll();
    }
}

run();