/** * Copyright (c) 2018-2021 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, UnitsTextureMeshParams, UnitsVisual, UnitsMeshVisual, UnitsTextureMeshVisual } from '../units-visual'; import { GaussianDensityParams, computeUnitGaussianDensity, computeUnitGaussianDensityTexture2d, GaussianDensityProps, computeStructureGaussianDensity, computeStructureGaussianDensityTexture2d } from './util/gaussian'; 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 { computeMarchingCubesMesh } from '../../../mol-geo/util/marching-cubes/algorithm'; import { ElementIterator, getElementLoci, eachElement, getSerialElementLoci, eachSerialElement } from './util/element'; import { VisualUpdateState } from '../../util'; import { TextureMesh } from '../../../mol-geo/geometry/texture-mesh/texture-mesh'; import { calcActiveVoxels } from '../../../mol-gl/compute/marching-cubes/active-voxels'; import { createHistogramPyramid } from '../../../mol-gl/compute/histogram-pyramid/reduction'; import { createIsosurfaceBuffers } from '../../../mol-gl/compute/marching-cubes/isosurface'; import { Sphere3D } from '../../../mol-math/geometry'; import { ComplexVisual, ComplexMeshParams, ComplexMeshVisual, ComplexTextureMeshVisual, ComplexTextureMeshParams } from '../complex-visual'; import { getUnitExtraRadius, getStructureExtraRadius } from './util/common'; import { WebGLContext } from '../../../mol-gl/webgl/context'; const SharedParams = { ...GaussianDensityParams, ignoreHydrogens: PD.Boolean(false), useGpu: PD.Boolean(false), }; export const GaussianSurfaceMeshParams = { ...UnitsMeshParams, ...UnitsTextureMeshParams, ...SharedParams, }; export type GaussianSurfaceMeshParams = typeof GaussianSurfaceMeshParams export const StructureGaussianSurfaceMeshParams = { ...ComplexMeshParams, ...ComplexTextureMeshParams, ...SharedParams, }; export type StructureGaussianSurfaceMeshParams = typeof StructureGaussianSurfaceMeshParams function gpuSupport(webgl: WebGLContext) { return webgl.extensions.colorBufferFloat && webgl.extensions.textureFloat && webgl.extensions.blendMinMax && webgl.extensions.drawBuffers; } export function GaussianSurfaceVisual(materialId: number, props?: PD.Values, webgl?: WebGLContext) { return props?.useGpu && webgl && gpuSupport(webgl) ? GaussianSurfaceTextureMeshVisual(materialId) : GaussianSurfaceMeshVisual(materialId); } export function StructureGaussianSurfaceVisual(materialId: number, props?: PD.Values, webgl?: WebGLContext) { return props?.useGpu && webgl && gpuSupport(webgl) ? StructureGaussianSurfaceTextureMeshVisual(materialId) : StructureGaussianSurfaceMeshVisual(materialId); } // async function createGaussianSurfaceMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: GaussianDensityProps, mesh?: Mesh): Promise { const { smoothness } = props; const { transform, field, idField, radiusFactor } = await computeUnitGaussianDensity(structure, unit, props, ctx.webgl).runInContext(ctx.runtime); const params = { isoLevel: Math.exp(-smoothness) / radiusFactor, scalarField: field, idField }; const surface = await computeMarchingCubesMesh(params, mesh).runAsChild(ctx.runtime); Mesh.transform(surface, transform); if (ctx.webgl && !ctx.webgl.isWebGL2) Mesh.uniformTriangleGroup(surface); const sphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, props.radiusOffset + getUnitExtraRadius(unit)); surface.setBoundingSphere(sphere); return surface; } export function GaussianSurfaceMeshVisual(materialId: number): UnitsVisual { return UnitsMeshVisual({ defaultProps: PD.getDefaultValues(GaussianSurfaceMeshParams), createGeometry: createGaussianSurfaceMesh, 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.radiusOffset !== currentProps.radiusOffset) state.createGeometry = true; if (newProps.smoothness !== currentProps.smoothness) state.createGeometry = true; if (newProps.ignoreHydrogens !== currentProps.ignoreHydrogens) state.createGeometry = true; if (newProps.traceOnly !== currentProps.traceOnly) state.createGeometry = true; if (newProps.includeParent !== currentProps.includeParent) state.createGeometry = true; }, mustRecreate: (props: PD.Values, webgl?: WebGLContext) => { return props.useGpu && !!webgl; } }, materialId); } // async function createStructureGaussianSurfaceMesh(ctx: VisualContext, structure: Structure, theme: Theme, props: GaussianDensityProps, mesh?: Mesh): Promise { const { smoothness } = props; const { transform, field, idField, radiusFactor } = await computeStructureGaussianDensity(structure, props, ctx.webgl).runInContext(ctx.runtime); const params = { isoLevel: Math.exp(-smoothness) / radiusFactor, scalarField: field, idField }; const surface = await computeMarchingCubesMesh(params, mesh).runAsChild(ctx.runtime); Mesh.transform(surface, transform); if (ctx.webgl && !ctx.webgl.isWebGL2) Mesh.uniformTriangleGroup(surface); const sphere = Sphere3D.expand(Sphere3D(), structure.boundary.sphere, props.radiusOffset + getStructureExtraRadius(structure)); surface.setBoundingSphere(sphere); return surface; } export function StructureGaussianSurfaceMeshVisual(materialId: number): ComplexVisual { return ComplexMeshVisual({ defaultProps: PD.getDefaultValues(StructureGaussianSurfaceMeshParams), createGeometry: createStructureGaussianSurfaceMesh, 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.radiusOffset !== currentProps.radiusOffset) state.createGeometry = true; if (newProps.smoothness !== currentProps.smoothness) state.createGeometry = true; if (newProps.ignoreHydrogens !== currentProps.ignoreHydrogens) state.createGeometry = true; if (newProps.traceOnly !== currentProps.traceOnly) state.createGeometry = true; }, mustRecreate: (props: PD.Values, webgl?: WebGLContext) => { return props.useGpu && !!webgl; } }, materialId); } // const GaussianSurfaceName = 'gaussian-surface'; async function createGaussianSurfaceTextureMesh(ctx: VisualContext, unit: Unit, structure: Structure, theme: Theme, props: GaussianDensityProps, textureMesh?: TextureMesh): Promise { if (!ctx.webgl) throw new Error('webgl context required to create gaussian surface texture-mesh'); const { namedTextures, resources, extensions: { colorBufferFloat, textureFloat, colorBufferHalfFloat, textureHalfFloat } } = ctx.webgl; if (!namedTextures[GaussianSurfaceName]) { namedTextures[GaussianSurfaceName] = colorBufferHalfFloat && textureHalfFloat ? resources.texture('image-float16', 'rgba', 'fp16', 'linear') : colorBufferFloat && textureFloat ? resources.texture('image-float32', 'rgba', 'float', 'linear') : resources.texture('image-uint8', 'rgba', 'ubyte', 'linear'); } // console.time('computeUnitGaussianDensityTexture2d'); const densityTextureData = await computeUnitGaussianDensityTexture2d(structure, unit, true, props, ctx.webgl, namedTextures[GaussianSurfaceName]).runInContext(ctx.runtime); // console.log(densityTextureData); // console.log('vertexGroupTexture', readTexture(ctx.webgl, densityTextureData.texture)); // ctx.webgl.waitForGpuCommandsCompleteSync(); // console.timeEnd('computeUnitGaussianDensityTexture2d'); const isoLevel = Math.exp(-props.smoothness) / densityTextureData.radiusFactor; // console.time('calcActiveVoxels'); const activeVoxelsTex = calcActiveVoxels(ctx.webgl, densityTextureData.texture, densityTextureData.gridDim, densityTextureData.gridTexDim, isoLevel, densityTextureData.gridTexScale); // ctx.webgl.waitForGpuCommandsCompleteSync(); // console.timeEnd('calcActiveVoxels'); // console.time('createHistogramPyramid'); const compacted = createHistogramPyramid(ctx.webgl, activeVoxelsTex, densityTextureData.gridTexScale, densityTextureData.gridTexDim); // ctx.webgl.waitForGpuCommandsCompleteSync(); // console.timeEnd('createHistogramPyramid'); // console.time('createIsosurfaceBuffers'); const gv = createIsosurfaceBuffers(ctx.webgl, activeVoxelsTex, densityTextureData.texture, compacted, densityTextureData.gridDim, densityTextureData.gridTexDim, densityTextureData.transform, isoLevel, textureMesh ? textureMesh.vertexGroupTexture.ref.value : undefined, textureMesh ? textureMesh.normalTexture.ref.value : undefined); // ctx.webgl.waitForGpuCommandsCompleteSync(); // console.timeEnd('createIsosurfaceBuffers'); const boundingSphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, props.radiusOffset + getStructureExtraRadius(structure)); const surface = TextureMesh.create(gv.vertexCount, 1, gv.vertexGroupTexture, gv.normalTexture, boundingSphere, textureMesh); // console.log({ // renderables: ctx.webgl.namedComputeRenderables, // framebuffers: ctx.webgl.namedFramebuffers, // textures: ctx.webgl.namedTextures, // }); // ctx.webgl.waitForGpuCommandsCompleteSync(); return surface; } export function GaussianSurfaceTextureMeshVisual(materialId: number): UnitsVisual { return UnitsTextureMeshVisual({ defaultProps: PD.getDefaultValues(GaussianSurfaceMeshParams), createGeometry: createGaussianSurfaceTextureMesh, 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.radiusOffset !== currentProps.radiusOffset) state.createGeometry = true; if (newProps.smoothness !== currentProps.smoothness) state.createGeometry = true; if (newProps.ignoreHydrogens !== currentProps.ignoreHydrogens) state.createGeometry = true; if (newProps.traceOnly !== currentProps.traceOnly) state.createGeometry = true; if (newProps.includeParent !== currentProps.includeParent) state.createGeometry = true; }, mustRecreate: (props: PD.Values, webgl?: WebGLContext) => { return !props.useGpu || !webgl; }, dispose: (geometry: TextureMesh) => { geometry.normalTexture.ref.value.destroy(); geometry.vertexGroupTexture.ref.value.destroy(); } }, materialId); } // async function createStructureGaussianSurfaceTextureMesh(ctx: VisualContext, structure: Structure, theme: Theme, props: GaussianDensityProps, textureMesh?: TextureMesh): Promise { if (!ctx.webgl) throw new Error('webgl context required to create structure gaussian surface texture-mesh'); const { namedTextures, resources, extensions: { colorBufferFloat, textureFloat, colorBufferHalfFloat, textureHalfFloat } } = ctx.webgl; if (!namedTextures[GaussianSurfaceName]) { namedTextures[GaussianSurfaceName] = colorBufferHalfFloat && textureHalfFloat ? resources.texture('image-float16', 'rgba', 'fp16', 'linear') : colorBufferFloat && textureFloat ? resources.texture('image-float32', 'rgba', 'float', 'linear') : resources.texture('image-uint8', 'rgba', 'ubyte', 'linear'); } // console.time('computeUnitGaussianDensityTexture2d'); const densityTextureData = await computeStructureGaussianDensityTexture2d(structure, true, props, ctx.webgl, namedTextures[GaussianSurfaceName]).runInContext(ctx.runtime); // console.log(densityTextureData); // console.log('vertexGroupTexture', readTexture(ctx.webgl, densityTextureData.texture)); // ctx.webgl.waitForGpuCommandsCompleteSync(); // console.timeEnd('computeUnitGaussianDensityTexture2d'); const isoLevel = Math.exp(-props.smoothness) / densityTextureData.radiusFactor; // console.time('calcActiveVoxels'); const activeVoxelsTex = calcActiveVoxels(ctx.webgl, densityTextureData.texture, densityTextureData.gridDim, densityTextureData.gridTexDim, isoLevel, densityTextureData.gridTexScale); // ctx.webgl.waitForGpuCommandsCompleteSync(); // console.timeEnd('calcActiveVoxels'); // console.time('createHistogramPyramid'); const compacted = createHistogramPyramid(ctx.webgl, activeVoxelsTex, densityTextureData.gridTexScale, densityTextureData.gridTexDim); // ctx.webgl.waitForGpuCommandsCompleteSync(); // console.timeEnd('createHistogramPyramid'); // console.time('createIsosurfaceBuffers'); const gv = createIsosurfaceBuffers(ctx.webgl, activeVoxelsTex, densityTextureData.texture, compacted, densityTextureData.gridDim, densityTextureData.gridTexDim, densityTextureData.transform, isoLevel, textureMesh ? textureMesh.vertexGroupTexture.ref.value : undefined, textureMesh ? textureMesh.normalTexture.ref.value : undefined); // ctx.webgl.waitForGpuCommandsCompleteSync(); // console.timeEnd('createIsosurfaceBuffers'); const boundingSphere = Sphere3D.expand(Sphere3D(), structure.boundary.sphere, props.radiusOffset + getStructureExtraRadius(structure)); const surface = TextureMesh.create(gv.vertexCount, 1, gv.vertexGroupTexture, gv.normalTexture, boundingSphere, textureMesh); // console.log({ // renderables: ctx.webgl.namedComputeRenderables, // framebuffers: ctx.webgl.namedFramebuffers, // textures: ctx.webgl.namedTextures, // }); // ctx.webgl.waitForGpuCommandsCompleteSync(); return surface; } export function StructureGaussianSurfaceTextureMeshVisual(materialId: number): ComplexVisual { return ComplexTextureMeshVisual({ defaultProps: PD.getDefaultValues(StructureGaussianSurfaceMeshParams), createGeometry: createStructureGaussianSurfaceTextureMesh, 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.radiusOffset !== currentProps.radiusOffset) state.createGeometry = true; if (newProps.smoothness !== currentProps.smoothness) state.createGeometry = true; if (newProps.ignoreHydrogens !== currentProps.ignoreHydrogens) state.createGeometry = true; if (newProps.traceOnly !== currentProps.traceOnly) state.createGeometry = true; }, mustRecreate: (props: PD.Values, webgl?: WebGLContext) => { return !props.useGpu || !webgl; }, dispose: (geometry: TextureMesh) => { geometry.normalTexture.ref.value.destroy(); geometry.vertexGroupTexture.ref.value.destroy(); } }, materialId); }