molstar
Version:
A comprehensive macromolecular library.
61 lines (60 loc) • 2.97 kB
JavaScript
/**
* Copyright (c) 2018-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { Lines } from '../../../mol-geo/geometry/lines/lines';
import { computeUnitGaussianDensity, GaussianDensityParams } from './util/gaussian';
import { computeMarchingCubesLines } from '../../../mol-geo/util/marching-cubes/algorithm';
import { UnitsLinesParams, UnitsLinesVisual } from '../units-visual';
import { ElementIterator, getElementLoci, eachElement } from './util/element';
import { Sphere3D } from '../../../mol-math/geometry';
async function createGaussianWireframe(ctx, unit, structure, theme, props, lines) {
const { smoothness } = props;
const { transform, field, idField, maxRadius } = await computeUnitGaussianDensity(structure, unit, theme.size, props).runInContext(ctx.runtime);
const params = {
isoLevel: Math.exp(-smoothness),
scalarField: field,
idField
};
const wireframe = await computeMarchingCubesLines(params, lines).runAsChild(ctx.runtime);
Lines.transform(wireframe, transform);
const sphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, maxRadius);
wireframe.setBoundingSphere(sphere);
return wireframe;
}
export const GaussianWireframeParams = {
...UnitsLinesParams,
...GaussianDensityParams,
sizeFactor: PD.Numeric(3, { min: 0, max: 10, step: 0.1 }),
lineSizeAttenuation: PD.Boolean(false),
ignoreHydrogens: PD.Boolean(false),
ignoreHydrogensVariant: PD.Select('all', PD.arrayToOptions(['all', 'non-polar'])),
includeParent: PD.Boolean(false, { isHidden: true }),
};
export function GaussianWireframeVisual(materialId) {
return UnitsLinesVisual({
defaultProps: PD.getDefaultValues(GaussianWireframeParams),
createGeometry: createGaussianWireframe,
createLocationIterator: ElementIterator.fromGroup,
getLoci: getElementLoci,
eachLocation: eachElement,
setUpdateState: (state, newProps, currentProps) => {
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.ignoreHydrogensVariant !== currentProps.ignoreHydrogensVariant)
state.createGeometry = true;
if (newProps.traceOnly !== currentProps.traceOnly)
state.createGeometry = true;
if (newProps.includeParent !== currentProps.includeParent)
state.createGeometry = true;
}
}, materialId);
}