molstar
Version:
A comprehensive macromolecular library.
63 lines • 3.07 kB
JavaScript
;
/**
* Copyright (c) 2020 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.PartialChargeColorThemeProvider = exports.PartialChargeColorTheme = exports.getPartialChargeColorThemeParams = exports.PartialChargeColorThemeParams = void 0;
var color_1 = require("../../mol-util/color");
var structure_1 = require("../../mol-model/structure");
var param_definition_1 = require("../../mol-util/param-definition");
var partial_charge_1 = require("../../mol-model-formats/structure/property/partial-charge");
var DefaultPartialChargeColor = (0, color_1.Color)(0xffff99);
var Description = "Assigns a color based on the partial charge of an atom.";
exports.PartialChargeColorThemeParams = {
domain: param_definition_1.ParamDefinition.Interval([-1, 1]),
list: param_definition_1.ParamDefinition.ColorList('red-white-blue', { presetKind: 'scale' }),
};
function getPartialChargeColorThemeParams(ctx) {
return exports.PartialChargeColorThemeParams; // TODO return copy
}
exports.getPartialChargeColorThemeParams = getPartialChargeColorThemeParams;
function getPartialCharge(unit, element) {
var _a;
return (_a = partial_charge_1.AtomPartialCharge.Provider.get(unit.model)) === null || _a === void 0 ? void 0 : _a.data.value(element);
}
function PartialChargeColorTheme(ctx, props) {
var scale = color_1.ColorScale.create({
domain: props.domain,
listOrName: props.list.colors,
});
function color(location) {
if (structure_1.StructureElement.Location.is(location)) {
var q = getPartialCharge(location.unit, location.element);
return q !== undefined ? scale.color(q) : DefaultPartialChargeColor;
}
else if (structure_1.Bond.isLocation(location)) {
var q = getPartialCharge(location.aUnit, location.aUnit.elements[location.aIndex]);
return q !== undefined ? scale.color(q) : DefaultPartialChargeColor;
}
return DefaultPartialChargeColor;
}
return {
factory: PartialChargeColorTheme,
granularity: 'group',
preferSmoothing: true,
color: color,
props: props,
description: Description,
legend: scale ? scale.legend : undefined
};
}
exports.PartialChargeColorTheme = PartialChargeColorTheme;
exports.PartialChargeColorThemeProvider = {
name: 'partial-charge',
label: 'Partial Charge',
category: "Atom Property" /* Atom */,
factory: PartialChargeColorTheme,
getParams: getPartialChargeColorThemeParams,
defaultValues: param_definition_1.ParamDefinition.getDefaultValues(exports.PartialChargeColorThemeParams),
isApplicable: function (ctx) { return !!ctx.structure && ctx.structure.models.some(function (m) { return partial_charge_1.AtomPartialCharge.Provider.get(m) !== undefined; }); }
};
//# sourceMappingURL=partial-charge.js.map