Current Dev State

static/js/ketcher2/script/chem/struct/bond.js

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+/****************************************************************************
+ * Copyright 2017 EPAM Systems
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ *    http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ ***************************************************************************/
+
+var Vec2 = require('../../util/vec2');
+
+function Bond(params) { // eslint-disable-line max-statements
+	console.assert(params && 'begin' in params && 'end' in params && 'type' in params,
+		'\'begin\', \'end\' and \'type\' properties must be specified!');
+
+	this.begin = params.begin;
+	this.end = params.end;
+	this.type = params.type;
+	this.xxx = params.xxx || '';
+	this.stereo = Bond.PATTERN.STEREO.NONE;
+	this.topology = Bond.PATTERN.TOPOLOGY.EITHER;
+	this.reactingCenterStatus = 0;
+	this.hb1 = null; // half-bonds
+	this.hb2 = null;
+	this.len = 0;
+	this.sb = 0;
+	this.sa = 0;
+	this.angle = 0;
+
+	if (params.stereo)
+		this.stereo = params.stereo;
+	if (params.topology)
+		this.topology = params.topology;
+	if (params.reactingCenterStatus)
+		this.reactingCenterStatus = params.reactingCenterStatus;
+
+	this.center = new Vec2();
+}
+
+Bond.PATTERN =
+{
+	TYPE:
+	{
+		SINGLE: 1,
+		DOUBLE: 2,
+		TRIPLE: 3,
+		AROMATIC: 4,
+		SINGLE_OR_DOUBLE: 5,
+		SINGLE_OR_AROMATIC: 6,
+		DOUBLE_OR_AROMATIC: 7,
+		ANY: 8
+	},
+
+	STEREO:
+	{
+		NONE: 0,
+		UP: 1,
+		EITHER: 4,
+		DOWN: 6,
+		CIS_TRANS: 3
+	},
+
+	TOPOLOGY:
+	{
+		EITHER: 0,
+		RING: 1,
+		CHAIN: 2
+	},
+
+	REACTING_CENTER:
+	{
+		NOT_CENTER: -1,
+		UNMARKED: 0,
+		CENTER: 1,
+		UNCHANGED: 2,
+		MADE_OR_BROKEN: 4,
+		ORDER_CHANGED: 8,
+		MADE_OR_BROKEN_AND_CHANGED: 12
+	}
+};
+
+Bond.attrlist = {
+	type: Bond.PATTERN.TYPE.SINGLE,
+	stereo: Bond.PATTERN.STEREO.NONE,
+	topology: Bond.PATTERN.TOPOLOGY.EITHER,
+	reactingCenterStatus: 0
+};
+
+// TODO: not used
+Bond.getAttrHash = function (bond) {
+	var attrs = {};
+	for (var attr in Bond.attrlist) {
+		if (typeof (bond[attr]) !== 'undefined')
+			attrs[attr] = bond[attr];
+	}
+	return attrs;
+};
+
+Bond.attrGetDefault = function (attr) {
+	if (attr in Bond.attrlist)
+		return Bond.attrlist[attr];
+	console.error('Attribute unknown');
+};
+
+Bond.prototype.hasRxnProps =  function () {
+	return !!this.reactingCenterStatus;
+};
+
+Bond.prototype.getCenter = function (struct) {
+	var p1 = struct.atoms.get(this.begin).pp;
+	var p2 = struct.atoms.get(this.end).pp;
+	return Vec2.lc2(p1, 0.5, p2, 0.5);
+};
+
+Bond.prototype.getDir = function (struct) {
+	var p1 = struct.atoms.get(this.begin).pp;
+	var p2 = struct.atoms.get(this.end).pp;
+	return p2.sub(p1).normalized();
+};
+
+Bond.prototype.clone = function (aidMap) {
+	var cp = new Bond(this);
+	if (aidMap) {
+		cp.begin = aidMap[cp.begin];
+		cp.end = aidMap[cp.end];
+	}
+	return cp;
+};
+
+Bond.prototype.findOtherEnd = function (i) {
+	if (i == this.begin)
+		return this.end;
+	if (i == this.end)
+		return this.begin;
+	console.error('bond end not found');
+};
+
+module.exports = Bond;