molstar
Version:
A comprehensive macromolecular library.
78 lines (77 loc) • 3.47 kB
JavaScript
/**
* Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Sebastian Bittrich <sebastian.bittrich@rcsb.org>
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { Color, ColorScale } from '../../../mol-util/color';
import { Bond, StructureElement, Unit } from '../../../mol-model/structure';
import { AccessibleSurfaceAreaProvider } from '../accessible-surface-area';
import { AccessibleSurfaceArea } from '../accessible-surface-area/shrake-rupley';
import { hash2 } from '../../../mol-data/util';
import { ColorThemeCategory } from '../../../mol-theme/color/categories';
const DefaultColor = Color(0xFAFAFA);
const Description = 'Assigns a color based on the relative accessible surface area of a residue.';
export const AccessibleSurfaceAreaColorThemeParams = {
list: PD.ColorList('rainbow', { presetKind: 'scale' })
};
export function getAccessibleSurfaceAreaColorThemeParams(ctx) {
return AccessibleSurfaceAreaColorThemeParams; // TODO return copy
}
export function AccessibleSurfaceAreaColorTheme(ctx, props) {
let color;
const scale = ColorScale.create({
listOrName: props.list.colors,
minLabel: 'buried',
maxLabel: 'exposed',
domain: [0.0, 1.0]
});
const accessibleSurfaceArea = ctx.structure && AccessibleSurfaceAreaProvider.get(ctx.structure);
const contextHash = accessibleSurfaceArea ? hash2(accessibleSurfaceArea.id, accessibleSurfaceArea.version) : -1;
if ((accessibleSurfaceArea === null || accessibleSurfaceArea === void 0 ? void 0 : accessibleSurfaceArea.value) && ctx.structure) {
const l = StructureElement.Location.create(ctx.structure);
const asa = accessibleSurfaceArea.value;
const getColor = (location) => {
const value = AccessibleSurfaceArea.getNormalizedValue(location, asa);
return value === -1 ? DefaultColor : scale.color(value);
};
color = (location) => {
if (StructureElement.Location.is(location) && Unit.isAtomic(location.unit)) {
return getColor(location);
}
else if (Bond.isLocation(location)) {
l.unit = location.aUnit;
l.element = location.aUnit.elements[location.aIndex];
return getColor(l);
}
return DefaultColor;
};
}
else {
color = () => DefaultColor;
}
return {
factory: AccessibleSurfaceAreaColorTheme,
granularity: 'group',
preferSmoothing: true,
color,
props,
contextHash,
description: Description,
legend: scale ? scale.legend : undefined
};
}
export const AccessibleSurfaceAreaColorThemeProvider = {
name: 'accessible-surface-area',
label: 'Accessible Surface Area',
category: ColorThemeCategory.Residue,
factory: AccessibleSurfaceAreaColorTheme,
getParams: getAccessibleSurfaceAreaColorThemeParams,
defaultValues: PD.getDefaultValues(AccessibleSurfaceAreaColorThemeParams),
isApplicable: (ctx) => !!ctx.structure,
ensureCustomProperties: {
attach: (ctx, data) => data.structure ? AccessibleSurfaceAreaProvider.attach(ctx, data.structure, void 0, true) : Promise.resolve(),
detach: (data) => data.structure && AccessibleSurfaceAreaProvider.ref(data.structure, false)
}
};