/** * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Unit, Structure } from '../../../../mol-model/structure'; import { GaussianDensity } from '../../../../mol-math/geometry/gaussian-density'; import { Task } from '../../../../mol-task'; import { ParamDefinition as PD } from '../../../../mol-util/param-definition'; import { GaussianDensityTexture, GaussianDensityTexture2d } from '../../../../mol-math/geometry/gaussian-density/gpu'; import { Texture } from '../../../../mol-gl/webgl/texture'; import { WebGLContext } from '../../../../mol-gl/webgl/context'; import { getUnitConformationAndRadius, getStructureConformationAndRadius, CommonSurfaceParams, ensureReasonableResolution } from './common'; import { BaseGeometry } from '../../../../mol-geo/geometry/base'; const SharedGaussianDensityParams = { resolution: PD.Numeric(1, { min: 0.1, max: 20, step: 0.1 }, { description: 'Grid resolution/cell spacing.', ...BaseGeometry.CustomQualityParamInfo }), radiusOffset: PD.Numeric(0, { min: 0, max: 10, step: 0.1 }, { description: 'Extra/offset radius added to the atoms/coarse elements for gaussian calculation. Useful to create coarse, low resolution surfaces.' }), smoothness: PD.Numeric(1.5, { min: 0.5, max: 2.5, step: 0.1 }, { description: 'Smoothness of the gausian surface, lower is smoother.' }), ...CommonSurfaceParams }; export const GaussianDensityParams = { ...SharedGaussianDensityParams, useGpu: PD.Boolean(false), }; export const DefaultGaussianDensityProps = PD.getDefaultValues(GaussianDensityParams); export type GaussianDensityProps = typeof DefaultGaussianDensityProps export const GaussianDensityTextureParams = { ...SharedGaussianDensityParams }; export const DefaultGaussianDensityTextureProps = PD.getDefaultValues(GaussianDensityTextureParams); export type GaussianDensityTextureProps = typeof DefaultGaussianDensityTextureProps // export function computeUnitGaussianDensity(structure: Structure, unit: Unit, props: GaussianDensityProps, webgl?: WebGLContext) { const { box } = unit.lookup3d.boundary; const p = ensureReasonableResolution(box, props); const { position, radius } = getUnitConformationAndRadius(structure, unit, p); return Task.create('Gaussian Density', async ctx => { return await GaussianDensity(ctx, position, box, radius, p, webgl); }); } export function computeUnitGaussianDensityTexture(structure: Structure, unit: Unit, props: GaussianDensityTextureProps, webgl: WebGLContext, texture?: Texture) { const { box } = unit.lookup3d.boundary; const p = ensureReasonableResolution(box, props); const { position, radius } = getUnitConformationAndRadius(structure, unit, p); return Task.create('Gaussian Density', async ctx => { return GaussianDensityTexture(webgl, position, box, radius, p, texture); }); } export function computeUnitGaussianDensityTexture2d(structure: Structure, unit: Unit, props: GaussianDensityTextureProps, webgl: WebGLContext, texture?: Texture) { const { box } = unit.lookup3d.boundary; const p = ensureReasonableResolution(box, props); const { position, radius } = getUnitConformationAndRadius(structure, unit, p); return Task.create('Gaussian Density', async ctx => { return GaussianDensityTexture2d(webgl, position, box, radius, p, texture); }); } // export function computeStructureGaussianDensity(structure: Structure, props: GaussianDensityProps, webgl?: WebGLContext) { const { box } = structure.lookup3d.boundary; const p = ensureReasonableResolution(box, props); const { position, radius } = getStructureConformationAndRadius(structure, props.ignoreHydrogens, props.traceOnly); return Task.create('Gaussian Density', async ctx => { return await GaussianDensity(ctx, position, box, radius, p, webgl); }); } export function computeStructureGaussianDensityTexture(structure: Structure, props: GaussianDensityTextureProps, webgl: WebGLContext, texture?: Texture) { const { box } = structure.lookup3d.boundary; const p = ensureReasonableResolution(box, props); const { position, radius } = getStructureConformationAndRadius(structure, props.ignoreHydrogens, props.traceOnly); return Task.create('Gaussian Density', async ctx => { return GaussianDensityTexture(webgl, position, box, radius, p, texture); }); }