/** * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { ParamDefinition as PD } from '../../../mol-util/param-definition'; import { Vec3, Mat4 } from '../../../mol-math/linear-algebra'; import { Box } from '../../../mol-geo/primitive/box'; import { VisualContext } from '../../visual'; import { Unit, Structure, ElementIndex } from '../../../mol-model/structure'; import { Theme } from '../../../mol-theme/theme'; import { Mesh } from '../../../mol-geo/geometry/mesh/mesh'; import { MeshBuilder } from '../../../mol-geo/geometry/mesh/mesh-builder'; import { Segmentation } from '../../../mol-data/int'; import { CylinderProps } from '../../../mol-geo/primitive/cylinder'; import { isNucleic, isPurineBase, isPyrimidineBase } from '../../../mol-model/structure/model/types'; import { addCylinder } from '../../../mol-geo/geometry/mesh/builder/cylinder'; import { UnitsMeshParams, UnitsVisual, UnitsMeshVisual } from '../units-visual'; import { NucleotideLocationIterator, getNucleotideElementLoci, eachNucleotideElement } from './util/nucleotide'; import { VisualUpdateState } from '../../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 }), radialSegments: PD.Numeric(16, { min: 2, max: 56, step: 2 }), } 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 nucleotideElementCount = unit.nucleotideElements.length if (!nucleotideElementCount) return Mesh.createEmpty(mesh) const { sizeFactor, radialSegments } = props const vertexCount = nucleotideElementCount * (box.vertices.length / 3 + radialSegments * 2) const builderState = MeshBuilder.createState(vertexCount, vertexCount / 4, mesh) const { elements, model } = unit const { chainAtomSegments, residueAtomSegments, residues, index: atomicIndex } = model.atomicHierarchy const { moleculeType, traceElementIndex } = model.atomicHierarchy.derived.residue const { label_comp_id } = residues const pos = unit.conformation.invariantPosition const chainIt = Segmentation.transientSegments(chainAtomSegments, elements) const residueIt = Segmentation.transientSegments(residueAtomSegments, elements) const cylinderProps: CylinderProps = { radiusTop: 1 * sizeFactor, radiusBottom: 1 * sizeFactor, radialSegments, bottomCap: true } let i = 0 while (chainIt.hasNext) { residueIt.setSegment(chainIt.move()); while (residueIt.hasNext) { const { index: residueIndex } = residueIt.move(); if (isNucleic(moleculeType[residueIndex])) { const compId = label_comp_id.value(residueIndex) 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 let isPurine = isPurineBase(compId) let isPyrimidine = isPyrimidineBase(compId) if (!isPurine && !isPyrimidine) { // detect Purine or Pyrimidin based on geometry const idxC4 = atomicIndex.findAtomOnResidue(residueIndex, 'C4') const idxN9 = atomicIndex.findAtomOnResidue(residueIndex, 'N9') if (idxC4 !== -1 && idxN9 !== -1 && Vec3.distance(pos(idxC4, p1), pos(idxN9, p2)) < 1.6) { isPurine = true } else { isPyrimidine = true } } if (isPurine) { 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 = traceElementIndex[residueIndex] } else if (isPyrimidine) { 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') if (idx5 === -1) { // modified ring, e.g. DZ idx5 = atomicIndex.findAtomOnResidue(residueIndex, 'C1') } idx6 = traceElementIndex[residueIndex] } if (idx5 !== -1 && idx6 !== -1) { pos(idx5, p5); pos(idx6, p6) builderState.currentGroup = i addCylinder(builderState, p5, p6, 1, cylinderProps) 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) MeshBuilder.addPrimitive(builderState, t, box) } } ++i } } } return MeshBuilder.getMesh(builderState) } export const NucleotideBlockParams = { ...UnitsMeshParams, ...NucleotideBlockMeshParams } export type NucleotideBlockParams = typeof NucleotideBlockParams export function NucleotideBlockVisual(materialId: number): UnitsVisual { return UnitsMeshVisual({ defaultProps: PD.getDefaultValues(NucleotideBlockParams), createGeometry: createNucleotideBlockMesh, createLocationIterator: NucleotideLocationIterator.fromGroup, getLoci: getNucleotideElementLoci, eachLocation: eachNucleotideElement, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values) => { state.createGeometry = ( newProps.sizeFactor !== currentProps.sizeFactor || newProps.radialSegments !== currentProps.radialSegments ) } }, materialId) }