/** * Copyright (c) 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 } from '../../../mol-math/linear-algebra'; import { NumberArray } from '../../../mol-util/type-helpers'; 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 { addSphere } from '../../../mol-geo/geometry/mesh/builder/sphere'; import { UnitsMeshParams, UnitsVisual, UnitsMeshVisual } from '../units-visual'; import { NucleotideLocationIterator, getNucleotideElementLoci, eachNucleotideElement } from './util/nucleotide'; import { VisualUpdateState } from '../../util'; const pTrace = Vec3.zero() const pN1 = Vec3.zero() const pC2 = Vec3.zero() const pN3 = Vec3.zero() const pC4 = Vec3.zero() const pC5 = Vec3.zero() const pC6 = Vec3.zero() const pN7 = Vec3.zero() const pC8 = Vec3.zero() const pN9 = Vec3.zero() const normal = Vec3.zero() export const NucleotideRingMeshParams = { sizeFactor: PD.Numeric(0.2, { min: 0, max: 10, step: 0.01 }), radialSegments: PD.Numeric(16, { min: 2, max: 56, step: 2 }), detail: PD.Numeric(0, { min: 0, max: 3, step: 1 }), } export const DefaultNucleotideRingMeshProps = PD.getDefaultValues(NucleotideRingMeshParams) export type NucleotideRingProps = typeof DefaultNucleotideRingMeshProps const positionsRing5_6 = new Float32Array(2 * 9 * 3) const stripIndicesRing5_6 = new Uint32Array([0, 1, 2, 3, 4, 5, 6, 7, 16, 17, 14, 15, 12, 13, 8, 9, 10, 11, 0, 1]) const fanIndicesTopRing5_6 = new Uint32Array([8, 12, 14, 16, 6, 4, 2, 0, 10]) const fanIndicesBottomRing5_6 = new Uint32Array([9, 11, 1, 3, 5, 7, 17, 15, 13]) const positionsRing6 = new Float32Array(2 * 6 * 3) const stripIndicesRing6 = new Uint32Array([0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 0, 1]) const fanIndicesTopRing6 = new Uint32Array([0, 10, 8, 6, 4, 2]) const fanIndicesBottomRing6 = new Uint32Array([1, 3, 5, 7, 9, 11]) const tmpShiftV = Vec3.zero() function shiftPositions(out: NumberArray, dir: Vec3, ...positions: Vec3[]) { for (let i = 0, il = positions.length; i < il; ++i) { const v = positions[i] Vec3.toArray(Vec3.add(tmpShiftV, v, dir), out, (i * 2) * 3) Vec3.toArray(Vec3.sub(tmpShiftV, v, dir), out, (i * 2 + 1) * 3) } } function createNucleotideRingMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: NucleotideRingProps, mesh?: Mesh) { if (!Unit.isAtomic(unit)) return Mesh.createEmpty(mesh) const nucleotideElementCount = unit.nucleotideElements.length if (!nucleotideElementCount) return Mesh.createEmpty(mesh) const { sizeFactor, radialSegments, detail } = props const vertexCount = nucleotideElementCount * (26 + radialSegments * 2) const builderState = MeshBuilder.createState(vertexCount, vertexCount / 4, mesh) const { elements, model } = unit const { modifiedResidues } = model.properties 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 radius = 1 * sizeFactor const halfThickness = 1.25 * sizeFactor const cylinderProps: CylinderProps = { radiusTop: 1 * sizeFactor, radiusBottom: 1 * sizeFactor, radialSegments } let i = 0 while (chainIt.hasNext) { residueIt.setSegment(chainIt.move()); while (residueIt.hasNext) { const { index: residueIndex } = residueIt.move(); if (isNucleic(moleculeType[residueIndex])) { let compId = label_comp_id.value(residueIndex) const parentId = modifiedResidues.parentId.get(compId) if (parentId !== undefined) compId = parentId let idxTrace: ElementIndex | -1 = -1, idxN1: ElementIndex | -1 = -1, idxC2: ElementIndex | -1 = -1, idxN3: ElementIndex | -1 = -1, idxC4: ElementIndex | -1 = -1, idxC5: ElementIndex | -1 = -1, idxC6: ElementIndex | -1 = -1, idxN7: ElementIndex | -1 = -1, idxC8: ElementIndex | -1 = -1, idxN9: ElementIndex | -1 = -1 builderState.currentGroup = i 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, pC4), pos(idxN9, pN9)) < 1.6) { isPurine = true } else { isPyrimidine = true } } if (isPurine) { idxTrace = traceElementIndex[residueIndex] idxN1 = atomicIndex.findAtomOnResidue(residueIndex, 'N1') idxC2 = atomicIndex.findAtomOnResidue(residueIndex, 'C2') idxN3 = atomicIndex.findAtomOnResidue(residueIndex, 'N3') idxC4 = atomicIndex.findAtomOnResidue(residueIndex, 'C4') idxC5 = atomicIndex.findAtomOnResidue(residueIndex, 'C5') if (idxC5 === -1) { // modified ring, e.g. DP idxC5 = atomicIndex.findAtomOnResidue(residueIndex, 'N5') } idxC6 = atomicIndex.findAtomOnResidue(residueIndex, 'C6') idxN7 = atomicIndex.findAtomOnResidue(residueIndex, 'N7') if (idxN7 === -1) { // modified ring, e.g. DP idxN7 = atomicIndex.findAtomOnResidue(residueIndex, 'C7') } idxC8 = atomicIndex.findAtomOnResidue(residueIndex, 'C8') idxN9 = atomicIndex.findAtomOnResidue(residueIndex, 'N9') if (idxN9 !== -1 && idxTrace !== -1) { pos(idxN9, pN9); pos(idxTrace, pTrace) builderState.currentGroup = i addCylinder(builderState, pN9, pTrace, 1, cylinderProps) addSphere(builderState, pN9, radius, detail) } if (idxN1 !== -1 && idxC2 !== -1 && idxN3 !== -1 && idxC4 !== -1 && idxC5 !== -1 && idxC6 !== -1 && idxN7 !== -1 && idxC8 !== -1 && idxN9 !== -1 ) { pos(idxN1, pN1); pos(idxC2, pC2); pos(idxN3, pN3); pos(idxC4, pC4); pos(idxC5, pC5); pos(idxC6, pC6); pos(idxN7, pN7); pos(idxC8, pC8) Vec3.triangleNormal(normal, pN1, pC4, pC5) Vec3.scale(normal, normal, halfThickness) shiftPositions(positionsRing5_6, normal, pN1, pC2, pN3, pC4, pC5, pC6, pN7, pC8, pN9) MeshBuilder.addTriangleStrip(builderState, positionsRing5_6, stripIndicesRing5_6) MeshBuilder.addTriangleFan(builderState, positionsRing5_6, fanIndicesTopRing5_6) MeshBuilder.addTriangleFan(builderState, positionsRing5_6, fanIndicesBottomRing5_6) } } else if (isPyrimidine) { idxTrace = traceElementIndex[residueIndex] idxN1 = atomicIndex.findAtomOnResidue(residueIndex, 'N1') if (idxN1 === -1) { // modified ring, e.g. DZ idxN1 = atomicIndex.findAtomOnResidue(residueIndex, 'C1') } idxC2 = atomicIndex.findAtomOnResidue(residueIndex, 'C2') idxN3 = atomicIndex.findAtomOnResidue(residueIndex, 'N3') idxC4 = atomicIndex.findAtomOnResidue(residueIndex, 'C4') idxC5 = atomicIndex.findAtomOnResidue(residueIndex, 'C5') idxC6 = atomicIndex.findAtomOnResidue(residueIndex, 'C6') if (idxN1 !== -1 && idxTrace !== -1) { pos(idxN1, pN1); pos(idxTrace, pTrace) builderState.currentGroup = i addCylinder(builderState, pN1, pTrace, 1, cylinderProps) addSphere(builderState, pN1, radius, detail) } if (idxN1 !== -1 && idxC2 !== -1 && idxN3 !== -1 && idxC4 !== -1 && idxC5 !== -1 && idxC6 !== -1) { pos(idxC2, pC2); pos(idxN3, pN3); pos(idxC4, pC4); pos(idxC5, pC5); pos(idxC6, pC6); Vec3.triangleNormal(normal, pN1, pC4, pC5) Vec3.scale(normal, normal, halfThickness) shiftPositions(positionsRing6, normal, pN1, pC2, pN3, pC4, pC5, pC6) MeshBuilder.addTriangleStrip(builderState, positionsRing6, stripIndicesRing6) MeshBuilder.addTriangleFan(builderState, positionsRing6, fanIndicesTopRing6) MeshBuilder.addTriangleFan(builderState, positionsRing6, fanIndicesBottomRing6) } } ++i } } } return MeshBuilder.getMesh(builderState) } export const NucleotideRingParams = { ...UnitsMeshParams, ...NucleotideRingMeshParams } export type NucleotideRingParams = typeof NucleotideRingParams export function NucleotideRingVisual(materialId: number): UnitsVisual { return UnitsMeshVisual({ defaultProps: PD.getDefaultValues(NucleotideRingParams), createGeometry: createNucleotideRingMesh, 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) }