molstar
Version:
A comprehensive macromolecular library.
120 lines (119 loc) • 4.74 kB
JavaScript
;
/**
* Copyright (c) 2019 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.OperatorHklColorThemeProvider = exports.OperatorHklColorThemeParams = void 0;
exports.getOperatorHklColorThemeParams = getOperatorHklColorThemeParams;
exports.OperatorHklColorTheme = OperatorHklColorTheme;
const color_1 = require("../../mol-util/color");
const structure_1 = require("../../mol-model/structure");
const param_definition_1 = require("../../mol-util/param-definition");
const palette_1 = require("../../mol-util/color/palette");
const linear_algebra_1 = require("../../mol-math/linear-algebra");
const number_1 = require("../../mol-util/number");
const lists_1 = require("../../mol-util/color/lists");
const categories_1 = require("./categories");
const DefaultList = 'dark-2';
const DefaultColor = (0, color_1.Color)(0xCCCCCC);
const Description = `Assigns a color based on the operator HKL value of a transformed chain.`;
exports.OperatorHklColorThemeParams = {
...(0, palette_1.getPaletteParams)({ type: 'colors', colorList: DefaultList }),
};
function getOperatorHklColorThemeParams(ctx) {
const params = param_definition_1.ParamDefinition.clone(exports.OperatorHklColorThemeParams);
if (ctx.structure) {
if (getOperatorHklSerialMap(ctx.structure.root).map.size > lists_1.ColorLists[DefaultList].list.length) {
params.palette.defaultValue.name = 'colors';
params.palette.defaultValue.params = {
...params.palette.defaultValue.params,
list: { kind: 'interpolate', colors: (0, lists_1.getColorListFromName)(DefaultList).list }
};
}
}
return params;
}
const hklOffset = 10000;
function hklKey(hkl) {
return hkl.map(v => `${v + hklOffset}`.padStart(5, '0')).join('');
}
function hklKeySplit(key) {
const len = (0, number_1.integerDigitCount)(hklOffset, 0);
const h = parseInt(key.substr(0, len));
const k = parseInt(key.substr(len, len));
const l = parseInt(key.substr(len + len, len));
return linear_algebra_1.Vec3.create(h - hklOffset, k - hklOffset, l - hklOffset);
}
function formatHkl(hkl) {
return hkl.map(v => v + 5).join('');
}
function getOperatorHklSerialMap(structure) {
const map = new Map();
const set = new Set();
for (let i = 0, il = structure.units.length; i < il; ++i) {
const k = hklKey(structure.units[i].conformation.operator.hkl);
set.add(k);
}
const arr = Array.from(set.values()).sort();
arr.forEach(k => map.set(k, map.size));
const min = hklKeySplit(arr[0]);
const max = hklKeySplit(arr[arr.length - 1]);
return { min, max, map };
}
function OperatorHklColorTheme(ctx, props) {
let color;
let legend;
if (ctx.structure) {
const { min, max, map } = getOperatorHklSerialMap(ctx.structure.root);
const labelTable = [];
map.forEach((v, k) => {
const i = v % map.size;
const label = formatHkl(hklKeySplit(k));
if (labelTable[i] === undefined)
labelTable[i] = label;
else
labelTable[i] += `, ${label}`;
});
const labelOptions = {
minLabel: formatHkl(min),
maxLabel: formatHkl(max),
valueLabel: (i) => labelTable[i]
};
const palette = (0, palette_1.getPalette)(map.size, props, labelOptions);
legend = palette.legend;
color = (location) => {
let serial = undefined;
if (structure_1.StructureElement.Location.is(location)) {
const k = hklKey(location.unit.conformation.operator.hkl);
serial = map.get(k);
}
else if (structure_1.Bond.isLocation(location)) {
const k = hklKey(location.aUnit.conformation.operator.hkl);
serial = map.get(k);
}
return serial === undefined ? DefaultColor : palette.color(serial);
};
}
else {
color = () => DefaultColor;
}
return {
factory: OperatorHklColorTheme,
granularity: 'instance',
color,
props,
description: Description,
legend
};
}
exports.OperatorHklColorThemeProvider = {
name: 'operator-hkl',
label: 'Operator HKL',
category: categories_1.ColorThemeCategory.Symmetry,
factory: OperatorHklColorTheme,
getParams: getOperatorHklColorThemeParams,
defaultValues: param_definition_1.ParamDefinition.getDefaultValues(exports.OperatorHklColorThemeParams),
isApplicable: (ctx) => !!ctx.structure
};