molstar
Version:
A comprehensive macromolecular library.
61 lines (60 loc) • 3.98 kB
JavaScript
/**
* Copyright (c) 2018-2025 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
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 { getUnitConformationAndRadius, getStructureConformationAndRadius, CommonSurfaceParams, ensureReasonableResolution } from './common';
import { BaseGeometry } from '../../../../mol-geo/geometry/base';
import { GaussianDensityCPU } from '../../../../mol-math/geometry/gaussian-density/cpu';
export const GaussianDensityParams = {
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 DefaultGaussianDensityProps = PD.getDefaultValues(GaussianDensityParams);
//
export function getTextureMaxCells(webgl, structure) {
const d = webgl.maxTextureSize / 3;
return (d * d) / Math.max(1, (structure ? structure.units.length / 16 : 1));
}
//
export function computeUnitGaussianDensity(structure, unit, sizeTheme, props) {
const { position, boundary, radius } = getUnitConformationAndRadius(structure, unit, sizeTheme, props);
const p = ensureReasonableResolution(boundary.box, props);
return Task.create('Gaussian Density', async (ctx) => {
return await GaussianDensityCPU(ctx, position, boundary.box, radius, p);
});
}
export function computeUnitGaussianDensityTexture(structure, unit, sizeTheme, props, webgl, texture) {
const { position, boundary, radius } = getUnitConformationAndRadius(structure, unit, sizeTheme, props);
const p = ensureReasonableResolution(boundary.box, props, getTextureMaxCells(webgl, structure));
return GaussianDensityTexture(webgl, position, boundary.box, radius, p, texture);
}
export function computeUnitGaussianDensityTexture2d(structure, unit, sizeTheme, powerOfTwo, props, webgl, texture) {
const { position, boundary, radius } = getUnitConformationAndRadius(structure, unit, sizeTheme, props);
const p = ensureReasonableResolution(boundary.box, props, getTextureMaxCells(webgl, structure));
return GaussianDensityTexture2d(webgl, position, boundary.box, radius, powerOfTwo, p, texture);
}
//
export function computeStructureGaussianDensity(structure, sizeTheme, props) {
const { position, boundary, radius } = getStructureConformationAndRadius(structure, sizeTheme, props);
const p = ensureReasonableResolution(boundary.box, props);
return Task.create('Gaussian Density', async (ctx) => {
return await GaussianDensityCPU(ctx, position, boundary.box, radius, p);
});
}
export function computeStructureGaussianDensityTexture(structure, sizeTheme, props, webgl, texture) {
const { position, boundary, radius } = getStructureConformationAndRadius(structure, sizeTheme, props);
const p = ensureReasonableResolution(boundary.box, props);
return GaussianDensityTexture(webgl, position, boundary.box, radius, p, texture);
}
export function computeStructureGaussianDensityTexture2d(structure, sizeTheme, powerOfTwo, props, webgl, texture) {
const { box } = structure.lookup3d.boundary;
const { position, boundary, radius } = getStructureConformationAndRadius(structure, sizeTheme, props);
const p = ensureReasonableResolution(boundary.box, props);
return GaussianDensityTexture2d(webgl, position, box, radius, powerOfTwo, p, texture);
}