molstar
Version:
A comprehensive macromolecular library.
114 lines • 5.02 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.OperatorHklColorTheme = exports.getOperatorHklColorThemeParams = exports.OperatorHklColorThemeParams = void 0;
var tslib_1 = require("tslib");
var color_1 = require("../../mol-util/color");
var structure_1 = require("../../mol-model/structure");
var param_definition_1 = require("../../mol-util/param-definition");
var palette_1 = require("../../mol-util/color/palette");
var number_1 = require("../../mol-util/number");
var lists_1 = require("../../mol-util/color/lists");
var DefaultList = 'dark-2';
var DefaultColor = (0, color_1.Color)(0xCCCCCC);
var Description = "Assigns a color based on the operator HKL value of a transformed chain.";
exports.OperatorHklColorThemeParams = (0, tslib_1.__assign)({}, (0, palette_1.getPaletteParams)({ type: 'colors', colorList: DefaultList }));
function getOperatorHklColorThemeParams(ctx) {
var 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 = (0, tslib_1.__assign)((0, tslib_1.__assign)({}, params.palette.defaultValue.params), { list: { kind: 'interpolate', colors: (0, lists_1.getColorListFromName)(DefaultList).list } });
}
}
return params;
}
exports.getOperatorHklColorThemeParams = getOperatorHklColorThemeParams;
var hklOffset = 10000;
function hklKey(hkl) {
return hkl.map(function (v) { return ("" + (v + hklOffset)).padStart(5, '0'); }).join('');
}
function hklKeySplit(key) {
var len = (0, number_1.integerDigitCount)(hklOffset, 0);
var h = parseInt(key.substr(0, len));
var k = parseInt(key.substr(len, len));
var l = parseInt(key.substr(len + len, len));
return [h - hklOffset, k - hklOffset, l - hklOffset];
}
function formatHkl(hkl) {
return hkl.map(function (v) { return v + 5; }).join('');
}
function getOperatorHklSerialMap(structure) {
var map = new Map();
var set = new Set();
for (var i = 0, il = structure.units.length; i < il; ++i) {
var k = hklKey(structure.units[i].conformation.operator.hkl);
set.add(k);
}
var arr = Array.from(set.values()).sort();
arr.forEach(function (k) { return map.set(k, map.size); });
var min = hklKeySplit(arr[0]);
var max = hklKeySplit(arr[arr.length - 1]);
return { min: min, max: max, map: map };
}
function OperatorHklColorTheme(ctx, props) {
var color;
var legend;
if (ctx.structure) {
var _a = getOperatorHklSerialMap(ctx.structure.root), min = _a.min, max = _a.max, map_1 = _a.map;
var labelTable_1 = [];
map_1.forEach(function (v, k) {
var i = v % map_1.size;
var label = formatHkl(hklKeySplit(k));
if (labelTable_1[i] === undefined)
labelTable_1[i] = label;
else
labelTable_1[i] += ", " + label;
});
var labelOptions = {
minLabel: formatHkl(min),
maxLabel: formatHkl(max),
valueLabel: function (i) { return labelTable_1[i]; }
};
var palette_2 = (0, palette_1.getPalette)(map_1.size, props, labelOptions);
legend = palette_2.legend;
color = function (location) {
var serial = undefined;
if (structure_1.StructureElement.Location.is(location)) {
var k = hklKey(location.unit.conformation.operator.hkl);
serial = map_1.get(k);
}
else if (structure_1.Bond.isLocation(location)) {
var k = hklKey(location.aUnit.conformation.operator.hkl);
serial = map_1.get(k);
}
return serial === undefined ? DefaultColor : palette_2.color(serial);
};
}
else {
color = function () { return DefaultColor; };
}
return {
factory: OperatorHklColorTheme,
granularity: 'instance',
color: color,
props: props,
description: Description,
legend: legend
};
}
exports.OperatorHklColorTheme = OperatorHklColorTheme;
exports.OperatorHklColorThemeProvider = {
name: 'operator-hkl',
label: 'Operator HKL',
category: "Symmetry" /* Symmetry */,
factory: OperatorHklColorTheme,
getParams: getOperatorHklColorThemeParams,
defaultValues: param_definition_1.ParamDefinition.getDefaultValues(exports.OperatorHklColorThemeParams),
isApplicable: function (ctx) { return !!ctx.structure; }
};
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