/** * Copyright (c) 2017 molio 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 CIF from '../mol-io/reader/cif' import buildModels from '../mol-data/model/builders/mmcif' import { ofModel } from '../mol-data/structure/base' import Model from '../mol-data/Model' import Structure from '../mol-data/structure' import OrdSet from '../mol-base/collections/integer/ordered-set' import Atom from '../mol-data/structure/atom' import AtomSet from '../mol-data/structure/atom-set' import Segmentation from '../mol-base/collections/integer/segmentation' 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) { 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(); console.timeEnd('parse'); if (parsed.isError) { throw parsed; } const data = parsed.result.blocks[0]; console.time('schema') const mmcif = CIF.schema.mmCIF(data); console.timeEnd('schema') console.time('buildModels') const models = buildModels(mmcif); console.timeEnd('buildModels') const structures = models.map(ofModel); return { mmcif, models, structures }; } export namespace PropertyAccess { function baselineRaw(model: Model) { const atom_site = model.sourceData.data._frame.categories['_atom_site']; const id = atom_site.getField('id')!.int; let s = 0; for (let i = 0, _i = atom_site.rowCount; i < _i; i++) { s += id(i); } return s; } function baseline(model: Model) { const atom_site = model.sourceData.data.atom_site; const id = atom_site.id.value; let s = 0; for (let i = 0, _i = atom_site._rowCount; i < _i; i++) { s += id(i); } return s; } function sumProperty(structure: Structure, p: Atom.Property<number>) { const { atoms, units } = structure; const unitIds = AtomSet.unitIds(atoms); const l = Atom.Location(); let s = 0; for (let i = 0, _i = unitIds.length; i < _i; i++) { l.unit = units[unitIds[i]]; const set = AtomSet.unitGetByIndex(atoms, i); for (let j = 0, _j = OrdSet.size(set); j < _j; j++) { l.atom = OrdSet.getAt(set, j); s += p(l); } } return s; } function sumPropertySegmented(structure: Structure, p: Atom.Property<number>) { const { atoms, units } = structure; const unitIds = AtomSet.unitIds(atoms); const l = Atom.Location(); let s = 0; for (let i = 0, _i = unitIds.length; i < _i; i++) { const unit = units[unitIds[i]]; l.unit = unit; const set = AtomSet.unitGetByIndex(atoms, i); const chainsIt = Segmentation.transientSegments(unit.hierarchy.chainSegments, set); const residues = unit.hierarchy.residueSegments; while (chainsIt.hasNext) { const chainSegment = chainsIt.move(); const residuesIt = Segmentation.transientSegments(residues, set, chainSegment); while (residuesIt.hasNext) { const residueSegment = residuesIt.move(); for (let j = residueSegment.start, _j = residueSegment.end; j < _j; j++) { l.atom = OrdSet.getAt(set, j); s += p(l); } } } } return s; } function sumPropertyResidue(structure: Structure, p: Atom.Property<number>) { const { atoms, units } = structure; const unitIds = AtomSet.unitIds(atoms); const l = Atom.Location(); let s = 0; for (let i = 0, _i = unitIds.length; i < _i; i++) { const unit = units[unitIds[i]]; l.unit = unit; const set = AtomSet.unitGetByIndex(atoms, i); const residuesIt = Segmentation.transientSegments(unit.hierarchy.residueSegments, set); while (residuesIt.hasNext) { l.atom = OrdSet.getAt(set, residuesIt.move().start); s += p(l); } } return s; } function sumPropertyAtomSetIt(structure: Structure, p: Atom.Property<number>) { const { atoms, units } = structure; let s = 0; const atomsIt = AtomSet.atoms(atoms); const l = Atom.Location(); while (atomsIt.hasNext) { const a = atomsIt.move(); l.unit = units[Atom.unit(a)]; l.atom = Atom.index(a); s += p(l); } return s; } // function sumPropertySegmentedMutable(structure: Structure, p: Property<number>) { // const { atoms, units } = structure; // const unitIds = AtomSet.unitIds(atoms); // const l = Property.createLocation(); // let s = 0; // for (let i = 0, _i = unitIds.length; i < _i; i++) { // const unit = units[unitIds[i]]; // l.unit = unit; // const set = AtomSet.unitGetByIndex(atoms, i); // const chainsIt = Segmentation.transientSegments(unit.hierarchy.chainSegments, set); // const residuesIt = Segmentation.transientSegments(unit.hierarchy.residueSegments, set); // while (chainsIt.hasNext) { // const chainSegment = chainsIt.move(); // residuesIt.updateRange(chainSegment); // while (residuesIt.hasNext) { // const residueSegment = residuesIt.move(); // for (let j = residueSegment.start, _j = residueSegment.end; j < _j; j++) { // l.atom = OrdSet.getAt(set, j); // s += p(l); // } // } // } // } // return s; // } function sumDirect(structure: Structure) { const { atoms, units } = structure; const unitIds = AtomSet.unitIds(atoms); let s = 0; for (let i = 0, _i = unitIds.length; i < _i; i++) { const unitId = unitIds[i]; const unit = units[unitId]; const set = AtomSet.unitGetByIndex(atoms, i); //const { residueIndex, chainIndex } = unit; const p = unit.conformation.atomId.value; for (let j = 0, _j = OrdSet.size(set); j < _j; j++) { const aI = OrdSet.getAt(set, j); s += p(aI); } } return s; } // function concatProperty(structure: Structure, p: Property<string>) { // const { atoms, units } = structure; // const unitIds = AtomSet.unitIds(atoms); // const l = Property.createLocation(structure); // let s = []; // for (let i = 0, _i = unitIds.length; i < _i; i++) { // const unitId = unitIds[i]; // l.unit = units[unitId]; // const set = AtomSet.unitGetByIndex(atoms, i); // const { residueIndex, chainIndex } = l.unit; // for (let j = 0, _j = OrdSet.size(set); j < _j; j++) { // const aI = OrdSet.getAt(set, j); // l.atom = aI; // l.residueIndex = residueIndex[aI]; // l.chainIndex = chainIndex[aI]; // s[s.length] = p(l); // } // } // return s; // } export async function run() { //const { structures, models } = await readCIF('./examples/1cbs_full.bcif'); const { structures, models } = await readCIF('e:/test/quick/1jj2_full.bcif'); //const { structures, models } = await readCIF('e:/test/quick/3j3q_updated.cif'); console.log('parsed'); console.log(baseline(models[0])); console.log(baselineRaw(models[0])); console.log(sumProperty(structures[0], l => l.unit.model.conformation.atomId.value(l.atom))); console.log(sumPropertySegmented(structures[0], l => l.unit.model.conformation.atomId.value(l.atom))); //console.log(sumPropertySegmentedMutable(structures[0], l => l.unit.model.conformation.atomId.value(l.atom))); console.log(sumPropertyAtomSetIt(structures[0], l => l.unit.model.conformation.atomId.value(l.atom))); //console.log(sumProperty(structures[0], Property.cachedAtomColumn(m => m.conformation.atomId))); console.log(sumDirect(structures[0])); console.log('r', sumPropertyResidue(structures[0], l => l.unit.hierarchy.residues.auth_seq_id.value(l.unit.residueIndex[l.atom]))); //const col = models[0].conformation.atomId.value; const suite = new B.Suite(); suite //.add('test int', () => sumProperty(structures[0], l => col(l.atom))) // .add('baseline raw', () => baselineRaw(models[0])) .add('sum residue', () => sumPropertyResidue(structures[0], l => l.unit.hierarchy.residues.auth_seq_id.value(l.unit.residueIndex[l.atom]))) .add('baseline', () => baseline(models[0])) .add('direct', () => sumDirect(structures[0])) //.add('normal int', () => sumProperty(structures[0], l => l.unit.model.conformation.atomId.value(l.atom))) //.add('atom set it int', () => sumPropertyAtomSetIt(structures[0], l => l.unit.conformation.atomId.value(l.atom))) // .add('segmented faster int', () => sumPropertySegmented(structures[0], l => l.unit.conformation.atomId.value(l.atom))) // .add('faster int', () => sumProperty(structures[0], l => l.unit.conformation.atomId.value(l.atom))) .add('segmented faster _x', () => sumPropertySegmented(structures[0], l => l.unit.conformation.__x[l.atom])) .add('faster _x', () => sumProperty(structures[0], l => l.unit.conformation.__x[l.atom] + l.unit.conformation.__y[l.atom] + l.unit.conformation.__z[l.atom])) //.add('segmented mut faster int', () => sumPropertySegmentedMutable(structures[0], l => l.unit.conformation.atomId.value(l.atom))) //.add('normal shortcut int', () => sumProperty(structures[0], l => l.conformation.atomId.value(l.atom))) //.add('cached int', () => sumProperty(structures[0], Property.cachedAtomColumn(m => m.conformation.atomId))) //.add('concat str', () => concatProperty(structures[0], l => l.unit.model.hierarchy.atoms.auth_atom_id.value(l.atom))) //.add('cached concat str', () => concatProperty(structures[0], Property.cachedAtomColumn(m => m.hierarchy.atoms.auth_atom_id))) .on('cycle', (e: any) => console.log(String(e.target))) .run(); } } PropertyAccess.run();