/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Unit } from 'mol-model/structure'; import { UnitsVisual } from '..'; import { RuntimeContext } from 'mol-task' import { Mesh } from '../../../shape/mesh'; import { MeshBuilder } from '../../../shape/mesh-builder'; import { getElementLoci, markElement } from './util/element'; import { Vec3, Mat4 } from 'mol-math/linear-algebra'; import { Segmentation, SortedArray } from 'mol-data/int'; import { MoleculeType, isNucleic, isPurinBase, isPyrimidineBase } from 'mol-model/structure/model/types'; import { getElementIndexForAtomId, getElementIndexForAtomRole } from 'mol-model/structure/util'; import { StructureElementIterator } from './util/location-iterator'; import { DefaultUnitsMeshProps, UnitsMeshVisual } from '../units-visual'; const p1 = Vec3.zero() const p2 = Vec3.zero() const p3 = Vec3.zero() const p4 = Vec3.zero() const p5 = Vec3.zero() const p6 = Vec3.zero() const v12 = Vec3.zero() const v34 = Vec3.zero() const vC = Vec3.zero() const center = Vec3.zero() const t = Mat4.identity() const sVec = Vec3.zero() async function createNucleotideBlockMesh(ctx: RuntimeContext, unit: Unit, props: {}, mesh?: Mesh) { if (!Unit.isAtomic(unit)) return Mesh.createEmpty(mesh) // TODO better vertex count estimate const builder = MeshBuilder.create(256, 128, mesh) const { elements, model } = unit const { chemicalComponentMap, modifiedResidues } = model.properties const { chainAtomSegments, residueAtomSegments, residues } = model.atomicHierarchy const { label_comp_id } = residues const pos = unit.conformation.invariantPosition const chainIt = Segmentation.transientSegments(chainAtomSegments, elements) const residueIt = Segmentation.transientSegments(residueAtomSegments, elements) let i = 0 while (chainIt.hasNext) { residueIt.setSegment(chainIt.move()); while (residueIt.hasNext) { const { index: residueIndex } = residueIt.move(); const cc = chemicalComponentMap.get(label_comp_id.value(residueIndex)) const moleculeType = cc ? cc.moleculeType : MoleculeType.unknown if (isNucleic(moleculeType)) { let compId = label_comp_id.value(residueIndex) const parentId = modifiedResidues.parentId.get(compId) if (parentId !== undefined) compId = parentId let idx1 = -1, idx2 = -1, idx3 = -1, idx4 = -1, idx5 = -1, idx6 = -1 let width = 4.5, height = 4.5, depth = 0.5 if (isPurinBase(compId)) { height = 4.5 idx1 = getElementIndexForAtomId(model, residueIndex, 'N1') idx2 = getElementIndexForAtomId(model, residueIndex, 'C4') idx3 = getElementIndexForAtomId(model, residueIndex, 'C6') idx4 = getElementIndexForAtomId(model, residueIndex, 'C2') idx5 = getElementIndexForAtomId(model, residueIndex, 'N9') idx6 = getElementIndexForAtomRole(model, residueIndex, 'trace') } else if (isPyrimidineBase(compId)) { height = 3.0 idx1 = getElementIndexForAtomId(model, residueIndex, 'N3') idx2 = getElementIndexForAtomId(model, residueIndex, 'C6') idx3 = getElementIndexForAtomId(model, residueIndex, 'C4') idx4 = getElementIndexForAtomId(model, residueIndex, 'C2') idx5 = getElementIndexForAtomId(model, residueIndex, 'N1') idx6 = getElementIndexForAtomRole(model, residueIndex, 'trace') } if (idx1 !== -1 && idx2 !== -1 && idx3 !== -1 && idx4 !== -1 && idx5 !== -1 && idx6 !== -1) { pos(idx1, p1); pos(idx2, p2); pos(idx3, p3); pos(idx4, p4); pos(idx5, p5); pos(idx6, p6) Vec3.normalize(v12, Vec3.sub(v12, p2, p1)) Vec3.normalize(v34, Vec3.sub(v34, p4, p3)) Vec3.normalize(vC, Vec3.cross(vC, v12, v34)) Mat4.targetTo(t, p1, p2, vC) Vec3.scaleAndAdd(center, p1, v12, height / 2 - 0.2) Mat4.scale(t, t, Vec3.set(sVec, width, depth, height)) Mat4.setTranslation(t, center) builder.setId(SortedArray.findPredecessorIndex(elements, idx6)) builder.addBox(t) builder.addCylinder(p5, p6, 1, { radiusTop: 0.2, radiusBottom: 0.2 }) } } if (i % 10000 === 0 && ctx.shouldUpdate) { await ctx.update({ message: 'Nucleotide block mesh', current: i }); } ++i } } return builder.getMesh() } export const DefaultNucleotideBlockProps = { ...DefaultUnitsMeshProps } export type NucleotideBlockProps = typeof DefaultNucleotideBlockProps export function NucleotideBlockVisual(): UnitsVisual { return UnitsMeshVisual({ defaultProps: DefaultNucleotideBlockProps, createMesh: createNucleotideBlockMesh, createLocationIterator: StructureElementIterator.fromGroup, getLoci: getElementLoci, mark: markElement, setUpdateState: () => {} }) }