import * as util from 'util'; import * as fs from 'fs'; import { CIF } from '../mol-io/reader/cif'; import { Structure } from '../mol-model/structure'; import { GridLookup3D } from '../mol-math/geometry'; // import { sortArray } from 'mol-data/util'; import { OrderedSet } from '../mol-data/int'; import { trajectoryFromMmCIF, MmcifFormat } from '../mol-model-formats/structure/mmcif'; import { getBoundary } from '../mol-math/geometry/boundary'; require('util.promisify').shim(); const readFileAsync = util.promisify(fs.readFile); 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'); } } export async function readCIF(path: string) { const input = await readData(path); const comp = typeof input === 'string' ? CIF.parseText(input) : CIF.parseBinary(input); const parsed = await comp.run(); if (parsed.isError) { throw parsed; } const models = await trajectoryFromMmCIF(parsed.result.blocks[0]).run(); const structures = [Structure.ofModel(models.representative)]; return { mmcif: models.representative.sourceData.data as MmcifFormat.Data, models, structures }; } export async function test() { const { mmcif, structures } = await readCIF('e:/test/quick/1tqn_updated.cif'); const position = { x: mmcif.db.atom_site.Cartn_x.toArray(), y: mmcif.db.atom_site.Cartn_y.toArray(), z: mmcif.db.atom_site.Cartn_z.toArray(), indices: OrderedSet.ofBounds(0, mmcif.db.atom_site._rowCount), // radius: [1, 1, 1, 1] // indices: [1] }; const lookup = GridLookup3D(position, getBoundary(position)); console.log(lookup.boundary.box, lookup.boundary.sphere); const result = lookup.find(-30.07, 8.178, -13.897, 10); console.log(result.count); // , sortArray(result.indices)); // const sl = structures[0].lookup3d; // const result1 = sl.find(-30.07, 8.178, -13.897, 10); // console.log(result1.count);//, result1.indices); console.log(structures[0].boundary); console.log(lookup.boundary); } test();