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molstar

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A comprehensive macromolecular library.

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"use strict"; /** * Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose <alexander.rose@weirdbyte.de> */ Object.defineProperty(exports, "__esModule", { value: true }); exports.DefaultGaussianDensityProps = exports.GaussianDensityParams = void 0; exports.getTextureMaxCells = getTextureMaxCells; exports.computeUnitGaussianDensity = computeUnitGaussianDensity; exports.computeUnitGaussianDensityTexture = computeUnitGaussianDensityTexture; exports.computeUnitGaussianDensityTexture2d = computeUnitGaussianDensityTexture2d; exports.computeStructureGaussianDensity = computeStructureGaussianDensity; exports.computeStructureGaussianDensityTexture = computeStructureGaussianDensityTexture; exports.computeStructureGaussianDensityTexture2d = computeStructureGaussianDensityTexture2d; const mol_task_1 = require("../../../../mol-task"); const param_definition_1 = require("../../../../mol-util/param-definition"); const gpu_1 = require("../../../../mol-math/geometry/gaussian-density/gpu"); const common_1 = require("./common"); const base_1 = require("../../../../mol-geo/geometry/base"); const cpu_1 = require("../../../../mol-math/geometry/gaussian-density/cpu"); exports.GaussianDensityParams = { resolution: param_definition_1.ParamDefinition.Numeric(1, { min: 0.1, max: 20, step: 0.1 }, { description: 'Grid resolution/cell spacing.', ...base_1.BaseGeometry.CustomQualityParamInfo }), radiusOffset: param_definition_1.ParamDefinition.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: param_definition_1.ParamDefinition.Numeric(1.5, { min: 0.5, max: 2.5, step: 0.1 }, { description: 'Smoothness of the gausian surface, lower is smoother.' }), ...common_1.CommonSurfaceParams }; exports.DefaultGaussianDensityProps = param_definition_1.ParamDefinition.getDefaultValues(exports.GaussianDensityParams); // function getTextureMaxCells(webgl, structure) { const d = webgl.maxTextureSize / 3; return (d * d) / Math.max(1, (structure ? structure.units.length / 16 : 1)); } // function computeUnitGaussianDensity(structure, unit, sizeTheme, props) { const { position, boundary, radius } = (0, common_1.getUnitConformationAndRadius)(structure, unit, sizeTheme, props); const p = (0, common_1.ensureReasonableResolution)(boundary.box, props); return mol_task_1.Task.create('Gaussian Density', async (ctx) => { return await (0, cpu_1.GaussianDensityCPU)(ctx, position, boundary.box, radius, p); }); } function computeUnitGaussianDensityTexture(structure, unit, sizeTheme, props, webgl, texture) { const { position, boundary, radius } = (0, common_1.getUnitConformationAndRadius)(structure, unit, sizeTheme, props); const p = (0, common_1.ensureReasonableResolution)(boundary.box, props, getTextureMaxCells(webgl, structure)); return (0, gpu_1.GaussianDensityTexture)(webgl, position, boundary.box, radius, p, texture); } function computeUnitGaussianDensityTexture2d(structure, unit, sizeTheme, powerOfTwo, props, webgl, texture) { const { position, boundary, radius } = (0, common_1.getUnitConformationAndRadius)(structure, unit, sizeTheme, props); const p = (0, common_1.ensureReasonableResolution)(boundary.box, props, getTextureMaxCells(webgl, structure)); return (0, gpu_1.GaussianDensityTexture2d)(webgl, position, boundary.box, radius, powerOfTwo, p, texture); } // function computeStructureGaussianDensity(structure, sizeTheme, props) { const { position, boundary, radius } = (0, common_1.getStructureConformationAndRadius)(structure, sizeTheme, props); const p = (0, common_1.ensureReasonableResolution)(boundary.box, props); return mol_task_1.Task.create('Gaussian Density', async (ctx) => { return await (0, cpu_1.GaussianDensityCPU)(ctx, position, boundary.box, radius, p); }); } function computeStructureGaussianDensityTexture(structure, sizeTheme, props, webgl, texture) { const { position, boundary, radius } = (0, common_1.getStructureConformationAndRadius)(structure, sizeTheme, props); const p = (0, common_1.ensureReasonableResolution)(boundary.box, props); return (0, gpu_1.GaussianDensityTexture)(webgl, position, boundary.box, radius, p, texture); } function computeStructureGaussianDensityTexture2d(structure, sizeTheme, powerOfTwo, props, webgl, texture) { const { box } = structure.lookup3d.boundary; const { position, boundary, radius } = (0, common_1.getStructureConformationAndRadius)(structure, sizeTheme, props); const p = (0, common_1.ensureReasonableResolution)(boundary.box, props); return (0, gpu_1.GaussianDensityTexture2d)(webgl, position, box, radius, powerOfTwo, p, texture); }