molstar
Version:
A comprehensive macromolecular library.
64 lines • 2.38 kB
JavaScript
/**
* Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { StructureElement, Unit, Bond } from '../../mol-model/structure';
import { VdwRadius } from '../../mol-model/structure/model/properties/atomic';
import { ParamDefinition as PD } from '../../mol-util/param-definition';
var DefaultSize = 1;
var Description = 'Assigns a physical size, i.e. vdW radius for atoms or given radius for coarse spheres.';
export var PhysicalSizeThemeParams = {
scale: PD.Numeric(1, { min: 0.1, max: 5, step: 0.1 })
};
export function getPhysicalSizeThemeParams(ctx) {
return PhysicalSizeThemeParams; // TODO return copy
}
export function getPhysicalRadius(unit, element) {
if (Unit.isAtomic(unit)) {
return VdwRadius(unit.model.atomicHierarchy.atoms.type_symbol.value(element));
}
else if (Unit.isSpheres(unit)) {
return unit.model.coarseConformation.spheres.radius[element];
}
else {
return 0;
}
}
/**
* Create attribute data with the physical size of an element,
* i.e. vdw for atoms and radius for coarse spheres
*/
export function PhysicalSizeTheme(ctx, props) {
var scale = props.scale === void 0 ? 1 : props.scale;
function size(location) {
var size;
if (StructureElement.Location.is(location)) {
size = scale * getPhysicalRadius(location.unit, location.element);
}
else if (Bond.isLocation(location)) {
size = scale * Math.min(getPhysicalRadius(location.aUnit, location.aUnit.elements[location.aIndex]), getPhysicalRadius(location.bUnit, location.bUnit.elements[location.bIndex]));
}
else {
size = scale * DefaultSize;
}
return size;
}
return {
factory: PhysicalSizeTheme,
granularity: 'group',
size: size,
props: props,
description: Description
};
}
export var PhysicalSizeThemeProvider = {
name: 'physical',
label: 'Physical',
category: '',
factory: PhysicalSizeTheme,
getParams: getPhysicalSizeThemeParams,
defaultValues: PD.getDefaultValues(PhysicalSizeThemeParams),
isApplicable: function (ctx) { return !!ctx.structure; }
};
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