/** * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Unit, Structure, ElementIndex } from 'mol-model/structure'; import { UnitsVisual } from '../representation'; import { Vec3, Mat4 } from 'mol-math/linear-algebra'; import { Segmentation } from 'mol-data/int'; import { MoleculeType, isNucleic, isPurinBase, isPyrimidineBase } from 'mol-model/structure/model/types'; import { getElementIndexForAtomRole } from 'mol-model/structure/util'; import { UnitsMeshVisual, UnitsMeshParams } from '../units-visual'; import { NucleotideLocationIterator, markNucleotideElement, getNucleotideElementLoci } from './util/nucleotide'; import { ParamDefinition as PD } from 'mol-util/param-definition'; import { Box } from 'mol-geo/primitive/box'; import { Mesh } from 'mol-geo/geometry/mesh/mesh'; import { MeshBuilder } from 'mol-geo/geometry/mesh/mesh-builder'; import { addCylinder } from 'mol-geo/geometry/mesh/builder/cylinder'; import { VisualContext } from 'mol-repr/representation'; import { Theme } from 'mol-theme/theme'; import { VisualUpdateState } from 'mol-repr/util'; 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() const box = Box() export const NucleotideBlockMeshParams = { sizeFactor: PD.Numeric(0.2, { min: 0, max: 10, step: 0.01 }), } export const DefaultNucleotideBlockMeshProps = PD.getDefaultValues(NucleotideBlockMeshParams) export type NucleotideBlockMeshProps = typeof DefaultNucleotideBlockMeshProps function createNucleotideBlockMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: NucleotideBlockMeshProps, mesh?: Mesh) { if (!Unit.isAtomic(unit)) return Mesh.createEmpty(mesh) const { sizeFactor } = props // 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, index: atomicIndex } = 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(); let compId = label_comp_id.value(residueIndex) const cc = chemicalComponentMap.get(compId) const moleculeType = cc ? cc.moleculeType : MoleculeType.unknown if (isNucleic(moleculeType)) { const parentId = modifiedResidues.parentId.get(compId) if (parentId !== undefined) compId = parentId let idx1: ElementIndex | -1 = -1, idx2: ElementIndex | -1 = -1, idx3: ElementIndex | -1 = -1, idx4: ElementIndex | -1 = -1, idx5: ElementIndex | -1 = -1, idx6: ElementIndex | -1 = -1 let width = 4.5, height = 4.5, depth = 2.5 * sizeFactor if (isPurinBase(compId)) { height = 4.5 idx1 = atomicIndex.findAtomOnResidue(residueIndex, 'N1') idx2 = atomicIndex.findAtomOnResidue(residueIndex, 'C4') idx3 = atomicIndex.findAtomOnResidue(residueIndex, 'C6') idx4 = atomicIndex.findAtomOnResidue(residueIndex, 'C2') idx5 = atomicIndex.findAtomOnResidue(residueIndex, 'N9') idx6 = getElementIndexForAtomRole(model, residueIndex, 'trace') } else if (isPyrimidineBase(compId)) { height = 3.0 idx1 = atomicIndex.findAtomOnResidue(residueIndex, 'N3') idx2 = atomicIndex.findAtomOnResidue(residueIndex, 'C6') idx3 = atomicIndex.findAtomOnResidue(residueIndex, 'C4') idx4 = atomicIndex.findAtomOnResidue(residueIndex, 'C2') idx5 = atomicIndex.findAtomOnResidue(residueIndex, 'N1') idx6 = getElementIndexForAtomRole(model, residueIndex, 'trace') } if (idx5 !== -1 && idx6 !== -1) { pos(idx5, p5); pos(idx6, p6) builder.setGroup(i) addCylinder(builder, p5, p6, 1, { radiusTop: 1 * sizeFactor, radiusBottom: 1 * sizeFactor }) if (idx1 !== -1 && idx2 !== -1 && idx3 !== -1 && idx4 !== -1) { pos(idx1, p1); pos(idx2, p2); pos(idx3, p3); pos(idx4, p4); 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.add(t, box) } } ++i } } } return builder.getMesh() } export const NucleotideBlockParams = { ...UnitsMeshParams, ...NucleotideBlockMeshParams } export type NucleotideBlockParams = typeof NucleotideBlockParams export function NucleotideBlockVisual(): UnitsVisual { return UnitsMeshVisual({ defaultProps: PD.getDefaultValues(NucleotideBlockParams), createGeometry: createNucleotideBlockMesh, createLocationIterator: NucleotideLocationIterator.fromGroup, getLoci: getNucleotideElementLoci, mark: markNucleotideElement, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values) => { state.createGeometry = ( newProps.sizeFactor !== currentProps.sizeFactor ) } }) }