/** * Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { ParamDefinition as PD } from '../../../mol-util/param-definition'; import { UnitsMeshParams, UnitsVisual, UnitsMeshVisual } from '../units-visual'; import { MolecularSurfaceCalculationParams } from '../../../mol-math/geometry/molecular-surface'; import { VisualContext } from '../../visual'; import { Unit, Structure } from '../../../mol-model/structure'; import { Theme } from '../../../mol-theme/theme'; import { Mesh } from '../../../mol-geo/geometry/mesh/mesh'; import { computeStructureMolecularSurface, computeUnitMolecularSurface } from './util/molecular-surface'; import { computeMarchingCubesMesh } from '../../../mol-geo/util/marching-cubes/algorithm'; import { ElementIterator, getElementLoci, eachElement, getSerialElementLoci, eachSerialElement } from './util/element'; import { VisualUpdateState } from '../../util'; import { CommonSurfaceParams } from './util/common'; import { Sphere3D } from '../../../mol-math/geometry'; import { MeshValues } from '../../../mol-gl/renderable/mesh'; import { Texture } from '../../../mol-gl/webgl/texture'; import { WebGLContext } from '../../../mol-gl/webgl/context'; import { applyMeshColorSmoothing } from '../../../mol-geo/geometry/mesh/color-smoothing'; import { ColorSmoothingParams, getColorSmoothingProps } from '../../../mol-geo/geometry/base'; import { ValueCell } from '../../../mol-util'; import { ComplexMeshVisual, ComplexVisual } from '../complex-visual'; export const MolecularSurfaceMeshParams = { ...UnitsMeshParams, ...MolecularSurfaceCalculationParams, ...CommonSurfaceParams, ...ColorSmoothingParams, }; export type MolecularSurfaceMeshParams = typeof MolecularSurfaceMeshParams export type MolecularSurfaceMeshProps = PD.Values type MolecularSurfaceMeta = { resolution?: number colorTexture?: Texture } // async function createMolecularSurfaceMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: MolecularSurfaceMeshProps, mesh?: Mesh): Promise { const { transform, field, idField, resolution, maxRadius } = await computeUnitMolecularSurface(structure, unit, theme.size, props).runInContext(ctx.runtime); const params = { isoLevel: props.probeRadius, scalarField: field, idField }; const surface = await computeMarchingCubesMesh(params, mesh).runAsChild(ctx.runtime); if (props.includeParent) { const iterations = Math.ceil(2 / props.resolution); Mesh.smoothEdges(surface, { iterations, maxNewEdgeLength: Math.sqrt(2) }); } Mesh.transform(surface, transform); if (ctx.webgl && !ctx.webgl.isWebGL2) { Mesh.uniformTriangleGroup(surface); ValueCell.updateIfChanged(surface.varyingGroup, false); } else { ValueCell.updateIfChanged(surface.varyingGroup, true); } const sphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, maxRadius); surface.setBoundingSphere(sphere); (surface.meta as MolecularSurfaceMeta).resolution = resolution; return surface; } export function MolecularSurfaceMeshVisual(materialId: number): UnitsVisual { return UnitsMeshVisual({ defaultProps: PD.getDefaultValues(MolecularSurfaceMeshParams), createGeometry: createMolecularSurfaceMesh, createLocationIterator: ElementIterator.fromGroup, getLoci: getElementLoci, eachLocation: eachElement, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values) => { if (newProps.resolution !== currentProps.resolution) state.createGeometry = true; if (newProps.probeRadius !== currentProps.probeRadius) state.createGeometry = true; if (newProps.probePositions !== currentProps.probePositions) state.createGeometry = true; if (newProps.ignoreHydrogens !== currentProps.ignoreHydrogens) state.createGeometry = true; if (newProps.ignoreHydrogensVariant !== currentProps.ignoreHydrogensVariant) state.createGeometry = true; if (newProps.traceOnly !== currentProps.traceOnly) state.createGeometry = true; if (newProps.includeParent !== currentProps.includeParent) state.createGeometry = true; if (newProps.smoothColors.name !== currentProps.smoothColors.name) { state.updateColor = true; } else if (newProps.smoothColors.name === 'on' && currentProps.smoothColors.name === 'on') { if (newProps.smoothColors.params.resolutionFactor !== currentProps.smoothColors.params.resolutionFactor) state.updateColor = true; if (newProps.smoothColors.params.sampleStride !== currentProps.smoothColors.params.sampleStride) state.updateColor = true; } }, processValues: (values: MeshValues, geometry: Mesh, props: PD.Values, theme: Theme, webgl?: WebGLContext) => { const { resolution, colorTexture } = geometry.meta as MolecularSurfaceMeta; const csp = getColorSmoothingProps(props.smoothColors, theme.color.preferSmoothing, resolution); if (csp) { applyMeshColorSmoothing(values, csp.resolution, csp.stride, webgl, colorTexture); (geometry.meta as MolecularSurfaceMeta).colorTexture = values.tColorGrid.ref.value; } }, dispose: (geometry: Mesh) => { (geometry.meta as MolecularSurfaceMeta).colorTexture?.destroy(); } }, materialId); } // async function createStructureMolecularSurfaceMesh(ctx: VisualContext, structure: Structure, theme: Theme, props: MolecularSurfaceMeshProps, mesh?: Mesh): Promise { const { transform, field, idField, resolution, maxRadius } = await computeStructureMolecularSurface(structure, theme.size, props).runInContext(ctx.runtime); const params = { isoLevel: props.probeRadius, scalarField: field, idField }; const surface = await computeMarchingCubesMesh(params, mesh).runAsChild(ctx.runtime); if (props.includeParent) { const iterations = Math.ceil(2 / props.resolution); Mesh.smoothEdges(surface, { iterations, maxNewEdgeLength: Math.sqrt(2) }); } Mesh.transform(surface, transform); if (ctx.webgl && !ctx.webgl.isWebGL2) { Mesh.uniformTriangleGroup(surface); ValueCell.updateIfChanged(surface.varyingGroup, false); } else { ValueCell.updateIfChanged(surface.varyingGroup, true); } const sphere = Sphere3D.expand(Sphere3D(), structure.boundary.sphere, maxRadius); surface.setBoundingSphere(sphere); (surface.meta as MolecularSurfaceMeta).resolution = resolution; return surface; } export function StructureMolecularSurfaceMeshVisual(materialId: number): ComplexVisual { return ComplexMeshVisual({ defaultProps: PD.getDefaultValues(MolecularSurfaceMeshParams), createGeometry: createStructureMolecularSurfaceMesh, createLocationIterator: ElementIterator.fromStructure, getLoci: getSerialElementLoci, eachLocation: eachSerialElement, setUpdateState: (state: VisualUpdateState, newProps: PD.Values, currentProps: PD.Values) => { if (newProps.resolution !== currentProps.resolution) state.createGeometry = true; if (newProps.probeRadius !== currentProps.probeRadius) state.createGeometry = true; if (newProps.probePositions !== currentProps.probePositions) state.createGeometry = true; if (newProps.ignoreHydrogens !== currentProps.ignoreHydrogens) state.createGeometry = true; if (newProps.ignoreHydrogensVariant !== currentProps.ignoreHydrogensVariant) state.createGeometry = true; if (newProps.traceOnly !== currentProps.traceOnly) state.createGeometry = true; if (newProps.includeParent !== currentProps.includeParent) state.createGeometry = true; if (newProps.smoothColors.name !== currentProps.smoothColors.name) { state.updateColor = true; } else if (newProps.smoothColors.name === 'on' && currentProps.smoothColors.name === 'on') { if (newProps.smoothColors.params.resolutionFactor !== currentProps.smoothColors.params.resolutionFactor) state.updateColor = true; if (newProps.smoothColors.params.sampleStride !== currentProps.smoothColors.params.sampleStride) state.updateColor = true; } }, processValues: (values: MeshValues, geometry: Mesh, props: PD.Values, theme: Theme, webgl?: WebGLContext) => { const { resolution, colorTexture } = geometry.meta as MolecularSurfaceMeta; const csp = getColorSmoothingProps(props.smoothColors, theme.color.preferSmoothing, resolution); if (csp) { applyMeshColorSmoothing(values, csp.resolution, csp.stride, webgl, colorTexture); (geometry.meta as MolecularSurfaceMeta).colorTexture = values.tColorGrid.ref.value; } }, dispose: (geometry: Mesh) => { (geometry.meta as MolecularSurfaceMeta).colorTexture?.destroy(); } }, materialId); }