icn3d 3.31.2 → 3.31.4
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/icn3d.js +292 -291
- package/icn3d.min.js +3 -3
- package/icn3d.module.js +292 -291
- package/package.json +1 -1
package/icn3d.module.js
CHANGED
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@@ -3570,20 +3570,20 @@ THREE.OrthographicTrackballControls.prototype = Object.create( THREE.EventDispat
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THREE.OrthographicTrackballControls.prototype.constructor = THREE.OrthographicTrackballControls;
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-
; var __CIFTools = function () {
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-
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// ; var __CIFTools = function () {
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// 'use strict';
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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var CIFTools;
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(function (CIFTools) {
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CIFTools.VERSION = { number: "1.1.7", date: "Oct 30 2018" };
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-
})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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var CIFTools;
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(function (CIFTools) {
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// var CIFTools;
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// (function (CIFTools) {
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var Utils;
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(function (Utils) {
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var ChunkedArray;
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@@ -3721,7 +3721,7 @@ var CIFTools;
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ChunkedArray.create = create;
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})(ChunkedArray = Utils.ChunkedArray || (Utils.ChunkedArray = {}));
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})(Utils = CIFTools.Utils || (CIFTools.Utils = {}));
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-
})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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@@ -3731,9 +3731,9 @@ var CIFTools;
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* For the purposes of parsing numbers from the mmCIF data representations,
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* up to 4 times faster than JS parseInt/parseFloat.
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*/
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var CIFTools;
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(function (CIFTools) {
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-
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// var CIFTools;
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// (function (CIFTools) {
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// var Utils;
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(function (Utils) {
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var FastNumberParsers;
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(function (FastNumberParsers) {
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@@ -3813,13 +3813,13 @@ var CIFTools;
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FastNumberParsers.parseFloat = parseFloat;
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})(FastNumberParsers = Utils.FastNumberParsers || (Utils.FastNumberParsers = {}));
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})(Utils = CIFTools.Utils || (CIFTools.Utils = {}));
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})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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-
var CIFTools;
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(function (CIFTools) {
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-
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// var CIFTools;
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// (function (CIFTools) {
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// var Utils;
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(function (Utils) {
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var __paddingSpaces = [];
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(function () {
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@@ -3962,13 +3962,13 @@ var CIFTools;
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StringWriter.writeFloatPadRight = writeFloatPadRight;
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})(StringWriter = Utils.StringWriter || (Utils.StringWriter = {}));
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})(Utils = CIFTools.Utils || (CIFTools.Utils = {}));
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-
})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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var CIFTools;
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(function (CIFTools) {
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-
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// var CIFTools;
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// (function (CIFTools) {
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// "use strict";
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/**
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* Represents a column that is not present.
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*/
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@@ -4028,13 +4028,13 @@ var CIFTools;
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}
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Category.getVector = getVector;
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})(Category = CIFTools.Category || (CIFTools.Category = {}));
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-
})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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var CIFTools;
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(function (CIFTools) {
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-
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// var CIFTools;
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// (function (CIFTools) {
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// "use strict";
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var ParserResult;
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(function (ParserResult) {
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function error(message, line) {
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@@ -4072,7 +4072,7 @@ var CIFTools;
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return ParserSuccess;
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}());
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CIFTools.ParserSuccess = ParserSuccess;
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})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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@@ -4116,8 +4116,8 @@ var CIFTools;
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in memory that is very efficient, fast and introduces a very minimal overhead.
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*/
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var CIFTools;
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(function (CIFTools) {
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// var CIFTools;
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// (function (CIFTools) {
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var Text;
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(function (Text) {
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"use strict";
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@@ -4341,13 +4341,13 @@ var CIFTools;
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}());
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Text.Column = Column;
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})(Text = CIFTools.Text || (CIFTools.Text = {}));
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})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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var CIFTools;
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(function (CIFTools) {
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// var CIFTools;
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// (function (CIFTools) {
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// var Text;
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(function (Text) {
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"use strict";
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var TokenIndexBuilder;
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}
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Text.parse = parse;
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})(Text = CIFTools.Text || (CIFTools.Text = {}));
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})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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var CIFTools;
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(function (CIFTools) {
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// var CIFTools;
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// (function (CIFTools) {
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// var Text;
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(function (Text) {
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"use strict";
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var StringWriter = CIFTools.Utils.StringWriter;
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@@ -5107,12 +5107,12 @@ var CIFTools;
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}
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}
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})(Text = CIFTools.Text || (CIFTools.Text = {}));
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})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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var CIFTools;
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// var CIFTools;
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// (function (CIFTools) {
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var Binary;
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(function (Binary) {
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var MessagePack;
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MessagePack.decode = decode;
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})(MessagePack = Binary.MessagePack || (Binary.MessagePack = {}));
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})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
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})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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// (function (CIFTools) {
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// var Binary;
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(function (Binary) {
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var MessagePack;
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}
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})(MessagePack = Binary.MessagePack || (Binary.MessagePack = {}));
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})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
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})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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// var Binary;
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(function (Binary) {
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var MessagePack;
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(function (MessagePack) {
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MessagePack.utf8ByteCount = utf8ByteCount;
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})(MessagePack = Binary.MessagePack || (Binary.MessagePack = {}));
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})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
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})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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var CIFTools;
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// var Binary;
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(function (Binary) {
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"use strict";
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/**
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}
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})(Decoder || (Decoder = {}));
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})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
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})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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// var Binary;
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(function (Binary) {
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"use strict";
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var File = /** @class */ (function () {
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return MaskedStringColumn;
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}());
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})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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/**
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Encoder.stringArray = stringArray;
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})(Encoder = Binary.Encoder || (Binary.Encoder = {}));
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})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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var CIFTools;
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// var CIFTools;
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// (function (CIFTools) {
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// var Binary;
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(function (Binary) {
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"use strict";
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Binary.VERSION = '0.3.0';
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Encoding.isSignedIntegerDataType = isSignedIntegerDataType;
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})(Encoding = Binary.Encoding || (Binary.Encoding = {}));
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})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
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})(CIFTools || (CIFTools = {}));
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// })(CIFTools || (CIFTools = {}));
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/*
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* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
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*/
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var CIFTools;
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(function (CIFTools) {
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// var CIFTools;
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// (function (CIFTools) {
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// var Binary;
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(function (Binary) {
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6538
6538
|
"use strict";
|
|
6539
6539
|
function checkVersions(min, current) {
|
|
@@ -6560,13 +6560,13 @@ var CIFTools;
|
|
|
6560
6560
|
}
|
|
6561
6561
|
Binary.parse = parse;
|
|
6562
6562
|
})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
|
|
6563
|
-
})(CIFTools || (CIFTools = {}));
|
|
6563
|
+
// })(CIFTools || (CIFTools = {}));
|
|
6564
6564
|
/*
|
|
6565
6565
|
* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
|
|
6566
6566
|
*/
|
|
6567
|
-
var CIFTools;
|
|
6568
|
-
(function (CIFTools) {
|
|
6569
|
-
|
|
6567
|
+
// var CIFTools;
|
|
6568
|
+
// (function (CIFTools) {
|
|
6569
|
+
// var Binary;
|
|
6570
6570
|
(function (Binary) {
|
|
6571
6571
|
"use strict";
|
|
6572
6572
|
function encodeField(field, data, totalCount) {
|
|
@@ -6669,17 +6669,17 @@ var CIFTools;
|
|
|
6669
6669
|
}());
|
|
6670
6670
|
Binary.Writer = Writer;
|
|
6671
6671
|
})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
|
|
6672
|
-
})(CIFTools || (CIFTools = {}));
|
|
6673
|
-
|
|
6674
|
-
}
|
|
6675
|
-
if (typeof module === 'object' && typeof module.exports === 'object') {
|
|
6676
|
-
|
|
6677
|
-
} else if (typeof define === 'function' && define.amd) {
|
|
6678
|
-
|
|
6679
|
-
} else {
|
|
6680
|
-
|
|
6681
|
-
|
|
6682
|
-
}
|
|
6672
|
+
})(CIFTools || (CIFTools = {}));
|
|
6673
|
+
// return CIFTools;
|
|
6674
|
+
// }
|
|
6675
|
+
// if (typeof module === 'object' && typeof module.exports === 'object') {
|
|
6676
|
+
// module.exports = __CIFTools();
|
|
6677
|
+
// } else if (typeof define === 'function' && define.amd) {
|
|
6678
|
+
// define(['require'], function(require) { return __CIFTools(); })
|
|
6679
|
+
// } else {
|
|
6680
|
+
// var __target = !!window ? window : this;
|
|
6681
|
+
// __target.CIFTools = __CIFTools();
|
|
6682
|
+
// }
|
|
6683
6683
|
|
|
6684
6684
|
|
|
6685
6685
|
/*
|
|
@@ -17826,7 +17826,6 @@ class Events {
|
|
|
17826
17826
|
thisClass.setLogCmd('load mmcif file ' + $("#" + me.pre + "mmciffile").val(), false);
|
|
17827
17827
|
ic.molTitle = "";
|
|
17828
17828
|
|
|
17829
|
-
/*
|
|
17830
17829
|
// let url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
17831
17830
|
// //ic.bCid = undefined;
|
|
17832
17831
|
|
|
@@ -17844,19 +17843,6 @@ class Events {
|
|
|
17844
17843
|
ic.InputfileType = 'mmcif';
|
|
17845
17844
|
// await ic.mmcifParserCls.loadMmcifData(data);
|
|
17846
17845
|
await ic.opmParserCls.loadOpmData(dataStr, undefined, undefined, 'mmcif', undefined, bText);
|
|
17847
|
-
*/
|
|
17848
|
-
|
|
17849
|
-
let url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
17850
|
-
|
|
17851
|
-
let dataObj = {'mmciffile': dataStr};
|
|
17852
|
-
let data = await me.getAjaxPostPromise(url, dataObj, true);
|
|
17853
|
-
|
|
17854
|
-
//ic.initUI();
|
|
17855
|
-
ic.init();
|
|
17856
|
-
ic.bInputfile = true;
|
|
17857
|
-
ic.InputfileData = (ic.InputfileData) ? ic.InputfileData + '\nENDMDL\n' + data : data;
|
|
17858
|
-
ic.InputfileType = 'mmcif';
|
|
17859
|
-
await ic.mmcifParserCls.loadMmcifData(data);
|
|
17860
17846
|
};
|
|
17861
17847
|
reader.readAsText(file);
|
|
17862
17848
|
}
|
|
@@ -42086,7 +42072,7 @@ class AnnoIg {
|
|
|
42086
42072
|
|
|
42087
42073
|
let igType = (parseFloat(tmscore) < ic.refnumCls.TMThreshold ) ? 'Ig' : ic.ref2igtype[info.refpdbname];
|
|
42088
42074
|
titleArray.push(igType + ' (TM:' + parseFloat(tmscore).toFixed(2) + ')');
|
|
42089
|
-
fullTitleArray.push(igType + ' (TM:' + parseFloat(tmscore).toFixed(2) + '), template: ' + info.refpdbname + ', type: ' + ic.ref2igtype[info.refpdbname] + ' Seq. identity: ' + parseFloat(info.seqid).toFixed(2) + ', aligned residues: ' + info.nresAlign);
|
|
42075
|
+
fullTitleArray.push(igType + ' (TM:' + parseFloat(tmscore).toFixed(2) + '), template: ' + info.refpdbname + ', type: ' + ic.ref2igtype[info.refpdbname] + ', Seq. identity: ' + parseFloat(info.seqid).toFixed(2) + ', aligned residues: ' + info.nresAlign);
|
|
42090
42076
|
|
|
42091
42077
|
domainArray.push(igType);
|
|
42092
42078
|
|
|
@@ -55383,7 +55369,6 @@ class MmcifParser {
|
|
|
55383
55369
|
let url = "https://files.rcsb.org/download/" + mmcifid + ".cif";
|
|
55384
55370
|
let data = await me.getAjaxPromise(url, 'text', true);
|
|
55385
55371
|
|
|
55386
|
-
/*
|
|
55387
55372
|
// url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
55388
55373
|
// let dataObj = {'mmciffile': data};
|
|
55389
55374
|
// let data2 = await me.getAjaxPostPromise(url, dataObj, true);
|
|
@@ -55396,13 +55381,6 @@ class MmcifParser {
|
|
|
55396
55381
|
|
|
55397
55382
|
// await this.loadMmcifData(bcifJson, mmcifid);
|
|
55398
55383
|
await ic.opmParserCls.loadOpmData(data, mmcifid, undefined, 'mmcif', undefined, bText);
|
|
55399
|
-
*/
|
|
55400
|
-
|
|
55401
|
-
url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
55402
|
-
let dataObj = {'mmciffile': data};
|
|
55403
|
-
let data2 = await me.getAjaxPostPromise(url, dataObj, true);
|
|
55404
|
-
|
|
55405
|
-
await this.loadMmcifData(data2, mmcifid);
|
|
55406
55384
|
}
|
|
55407
55385
|
|
|
55408
55386
|
async downloadMmcifSymmetry(mmcifid, type) { let ic = this.icn3d, me = ic.icn3dui;
|
|
@@ -56097,8 +56075,6 @@ class BcifParser {
|
|
|
56097
56075
|
await ic.opmParserCls.loadOpmData(bcifArrayBuffer, bcifid, undefined, 'bcif', undefined, bText);
|
|
56098
56076
|
}
|
|
56099
56077
|
|
|
56100
|
-
// For text mmCIF file, CIFTools library does not support atom_site.getColumn("Cartn_x").data,
|
|
56101
|
-
// but just support atom_site.getColumn("Cartn_x").getFloat(i). So do not use "bText = true" for now.
|
|
56102
56078
|
getBcifJson(bcifData, bcifid, bText, bNoCoord) { let ic = this.icn3d, me = ic.icn3dui;
|
|
56103
56079
|
let text = "";
|
|
56104
56080
|
|
|
@@ -56161,25 +56137,25 @@ class BcifParser {
|
|
|
56161
56137
|
// Retrieve the table corresponding to the struct_conf category, which delineates mainly helix
|
|
56162
56138
|
let struct_conf = block.getCategory("_struct_conf");
|
|
56163
56139
|
|
|
56164
|
-
let conf_type_idArray = struct_conf.getColumn("conf_type_id")
|
|
56140
|
+
let conf_type_idArray = struct_conf.getColumn("conf_type_id");
|
|
56165
56141
|
|
|
56166
|
-
let chain1Array = struct_conf.getColumn("beg_auth_asym_id")
|
|
56167
|
-
let resi1Array = struct_conf.getColumn("beg_label_seq_id")
|
|
56142
|
+
let chain1Array = struct_conf.getColumn("beg_auth_asym_id");
|
|
56143
|
+
let resi1Array = struct_conf.getColumn("beg_label_seq_id");
|
|
56168
56144
|
|
|
56169
|
-
let chain2Array = struct_conf.getColumn("end_auth_asym_id")
|
|
56170
|
-
let resi2Array = struct_conf.getColumn("end_label_seq_id")
|
|
56145
|
+
let chain2Array = struct_conf.getColumn("end_auth_asym_id");
|
|
56146
|
+
let resi2Array = struct_conf.getColumn("end_label_seq_id");
|
|
56171
56147
|
|
|
56172
56148
|
// Iterate through every row in the struct_conf category table, where each row delineates an interatomic connection
|
|
56173
56149
|
let confSize = struct_conf.rowCount;
|
|
56174
56150
|
for (let i = 0; i < confSize; ++i) {
|
|
56175
|
-
let conf_type_id = conf_type_idArray
|
|
56151
|
+
let conf_type_id = conf_type_idArray.getString(i);
|
|
56176
56152
|
|
|
56177
|
-
let chain1 = chain1Array
|
|
56178
|
-
let resi1 = resi1Array
|
|
56153
|
+
let chain1 = chain1Array.getString(i);
|
|
56154
|
+
let resi1 = resi1Array.getString(i);
|
|
56179
56155
|
let id1 = chain1 + "_" + resi1;
|
|
56180
56156
|
|
|
56181
|
-
let chain2 = chain2Array
|
|
56182
|
-
let resi2 = resi2Array
|
|
56157
|
+
let chain2 = chain2Array.getString(i);
|
|
56158
|
+
let resi2 = resi2Array.getString(i);
|
|
56183
56159
|
let id2 = chain2 + "_" + resi2;
|
|
56184
56160
|
|
|
56185
56161
|
let ss;
|
|
@@ -56211,23 +56187,23 @@ class BcifParser {
|
|
|
56211
56187
|
// Retrieve the table corresponding to the struct_sheet_range category, which delineates mainly beta sheet
|
|
56212
56188
|
let struct_sheet_range = block.getCategory("_struct_sheet_range");
|
|
56213
56189
|
|
|
56214
|
-
let chain1Array = struct_sheet_range.getColumn("beg_auth_asym_id")
|
|
56215
|
-
let resi1Array = struct_sheet_range.getColumn("beg_label_seq_id")
|
|
56190
|
+
let chain1Array = struct_sheet_range.getColumn("beg_auth_asym_id");
|
|
56191
|
+
let resi1Array = struct_sheet_range.getColumn("beg_label_seq_id");
|
|
56216
56192
|
|
|
56217
|
-
let chain2Array = struct_sheet_range.getColumn("end_auth_asym_id")
|
|
56218
|
-
let resi2Array = struct_sheet_range.getColumn("end_label_seq_id")
|
|
56193
|
+
let chain2Array = struct_sheet_range.getColumn("end_auth_asym_id");
|
|
56194
|
+
let resi2Array = struct_sheet_range.getColumn("end_label_seq_id");
|
|
56219
56195
|
|
|
56220
56196
|
// Iterate through every row in the struct_sheet_range category table, where each row delineates an interatomic connection
|
|
56221
56197
|
let sheetSize = struct_sheet_range.rowCount;
|
|
56222
56198
|
for (let i = 0; i < sheetSize; ++i) {
|
|
56223
|
-
let chain1 = chain1Array
|
|
56224
|
-
let resi1 = resi1Array
|
|
56199
|
+
let chain1 = chain1Array.getString(i);
|
|
56200
|
+
let resi1 = resi1Array.getString(i);
|
|
56225
56201
|
let id1 = chain1 + "_" + resi1;
|
|
56226
56202
|
|
|
56227
56203
|
sSSBegin[id1] = 1;
|
|
56228
56204
|
|
|
56229
|
-
let chain2 = chain2Array
|
|
56230
|
-
let resi2 = resi2Array
|
|
56205
|
+
let chain2 = chain2Array.getString(i);
|
|
56206
|
+
let resi2 = resi2Array.getString(i);
|
|
56231
56207
|
let id2 = chain2 + "_" + resi2;
|
|
56232
56208
|
|
|
56233
56209
|
sSSEnd[id2] = 1;
|
|
@@ -56252,28 +56228,28 @@ class BcifParser {
|
|
|
56252
56228
|
// Retrieve the table corresponding to the struct_conn category, which delineates connections1
|
|
56253
56229
|
let struct_conn = block.getCategory("_struct_conn");
|
|
56254
56230
|
|
|
56255
|
-
let conn_type_idArray = struct_conn.getColumn("conn_type_id")
|
|
56231
|
+
let conn_type_idArray = struct_conn.getColumn("conn_type_id");
|
|
56256
56232
|
|
|
56257
|
-
let chain1Array = struct_conn.getColumn("ptnr1_auth_asym_id")
|
|
56258
|
-
let name1Array = struct_conn.getColumn("ptnr1_label_atom_id")
|
|
56259
|
-
let resi1Array = struct_conn.getColumn("ptnr1_label_seq_id")
|
|
56233
|
+
let chain1Array = struct_conn.getColumn("ptnr1_auth_asym_id");
|
|
56234
|
+
let name1Array = struct_conn.getColumn("ptnr1_label_atom_id");
|
|
56235
|
+
let resi1Array = struct_conn.getColumn("ptnr1_label_seq_id");
|
|
56260
56236
|
|
|
56261
|
-
let chain2Array = struct_conn.getColumn("ptnr2_auth_asym_id")
|
|
56262
|
-
let name2Array = struct_conn.getColumn("ptnr2_label_atom_id")
|
|
56263
|
-
let resi2Array = struct_conn.getColumn("ptnr2_label_seq_id")
|
|
56237
|
+
let chain2Array = struct_conn.getColumn("ptnr2_auth_asym_id");
|
|
56238
|
+
let name2Array = struct_conn.getColumn("ptnr2_label_atom_id");
|
|
56239
|
+
let resi2Array = struct_conn.getColumn("ptnr2_label_seq_id");
|
|
56264
56240
|
|
|
56265
56241
|
let connSize = struct_conn.rowCount;
|
|
56266
56242
|
for (let i = 0; i < connSize; ++i) {
|
|
56267
|
-
let conn_type_id = conn_type_idArray
|
|
56243
|
+
let conn_type_id = conn_type_idArray.getString(i);
|
|
56268
56244
|
|
|
56269
|
-
let chain1 = chain1Array
|
|
56270
|
-
let name1 = name1Array
|
|
56271
|
-
let resi1 = resi1Array
|
|
56245
|
+
let chain1 = chain1Array.getString(i);
|
|
56246
|
+
let name1 = name1Array.getString(i);
|
|
56247
|
+
let resi1 = resi1Array.getString(i);
|
|
56272
56248
|
let id1 = chain1 + "_" + resi1 + "_" + name1;
|
|
56273
56249
|
|
|
56274
|
-
let chain2 = chain2Array
|
|
56275
|
-
let name2 = name2Array
|
|
56276
|
-
let resi2 = resi2Array
|
|
56250
|
+
let chain2 = chain2Array.getString(i);
|
|
56251
|
+
let name2 = name2Array.getString(i);
|
|
56252
|
+
let resi2 = resi2Array.getString(i);
|
|
56277
56253
|
let id2 = chain2 + "_" + resi2 + "_" + name2;
|
|
56278
56254
|
|
|
56279
56255
|
// Verify that the linkage is covalent, as indicated by the conn_type_id attribute2
|
|
@@ -56314,40 +56290,40 @@ class BcifParser {
|
|
|
56314
56290
|
let atom_hetatmArray, resnArray, elemArray, nameArray, chainArray, resiArray, resiOriArray, altArray, bArray, xArray, yArray, zArray, autochainArray = [];
|
|
56315
56291
|
|
|
56316
56292
|
if(!bNoCoord) {
|
|
56317
|
-
atom_hetatmArray = atom_site.getColumn("group_PDB")
|
|
56318
|
-
resnArray = atom_site.getColumn("label_comp_id")
|
|
56319
|
-
elemArray = atom_site.getColumn("type_symbol")
|
|
56320
|
-
nameArray = atom_site.getColumn("label_atom_id")
|
|
56293
|
+
atom_hetatmArray = atom_site.getColumn("group_PDB");
|
|
56294
|
+
resnArray = atom_site.getColumn("label_comp_id");
|
|
56295
|
+
elemArray = atom_site.getColumn("type_symbol");
|
|
56296
|
+
nameArray = atom_site.getColumn("label_atom_id");
|
|
56321
56297
|
|
|
56322
|
-
chainArray = atom_site.getColumn("auth_asym_id")
|
|
56298
|
+
chainArray = atom_site.getColumn("auth_asym_id");
|
|
56323
56299
|
|
|
56324
|
-
resiArray = atom_site.getColumn("label_seq_id")
|
|
56325
|
-
resiOriArray = atom_site.getColumn("auth_seq_id")
|
|
56326
|
-
altArray = atom_site.getColumn("label_alt_id")
|
|
56300
|
+
resiArray = atom_site.getColumn("label_seq_id");
|
|
56301
|
+
resiOriArray = atom_site.getColumn("auth_seq_id");
|
|
56302
|
+
altArray = atom_site.getColumn("label_alt_id");
|
|
56327
56303
|
|
|
56328
|
-
bArray = atom_site.getColumn("B_iso_or_equiv")
|
|
56304
|
+
bArray = atom_site.getColumn("B_iso_or_equiv");
|
|
56329
56305
|
|
|
56330
|
-
xArray = atom_site.getColumn("Cartn_x")
|
|
56331
|
-
yArray = atom_site.getColumn("Cartn_y")
|
|
56332
|
-
zArray = atom_site.getColumn("Cartn_z")
|
|
56306
|
+
xArray = atom_site.getColumn("Cartn_x");
|
|
56307
|
+
yArray = atom_site.getColumn("Cartn_y");
|
|
56308
|
+
zArray = atom_site.getColumn("Cartn_z");
|
|
56333
56309
|
|
|
56334
|
-
autochainArray = atom_site.getColumn("label_asym_id")
|
|
56310
|
+
autochainArray = atom_site.getColumn("label_asym_id");
|
|
56335
56311
|
|
|
56336
56312
|
// get the bond info
|
|
56337
56313
|
let ligSeqHash = {}, prevAutochain = '';
|
|
56338
56314
|
for (let i = 0; i < atomSize; ++i) {
|
|
56339
|
-
let atom_hetatm = atom_hetatmArray
|
|
56340
|
-
let resn = resnArray
|
|
56341
|
-
let elem = elemArray
|
|
56342
|
-
let name = nameArray
|
|
56315
|
+
let atom_hetatm = atom_hetatmArray.getString(i);
|
|
56316
|
+
let resn = resnArray.getString(i);
|
|
56317
|
+
let elem = elemArray.getString(i);
|
|
56318
|
+
let name = nameArray.getString(i);
|
|
56343
56319
|
// use the chain name from author, and use seq id from standardized seq id
|
|
56344
56320
|
//let chain = atom_site.getColumn("label_asym_id").getString(i);
|
|
56345
|
-
let chain = chainArray
|
|
56346
|
-
let resi = resiArray
|
|
56347
|
-
let oriResi = resiOriArray
|
|
56348
|
-
let alt = altArray
|
|
56321
|
+
let chain = chainArray.getString(i);
|
|
56322
|
+
let resi = resiArray.getString(i);
|
|
56323
|
+
let oriResi = resiOriArray.getString(i);
|
|
56324
|
+
let alt = altArray.getString(i);
|
|
56349
56325
|
|
|
56350
|
-
let autochain = autochainArray
|
|
56326
|
+
let autochain = autochainArray.getString(i);
|
|
56351
56327
|
|
|
56352
56328
|
resi = oriResi;
|
|
56353
56329
|
|
|
@@ -56418,9 +56394,9 @@ class BcifParser {
|
|
|
56418
56394
|
}
|
|
56419
56395
|
}
|
|
56420
56396
|
|
|
56421
|
-
let x = xArray
|
|
56422
|
-
let y = yArray
|
|
56423
|
-
let z = zArray
|
|
56397
|
+
let x = xArray.getFloat(i);
|
|
56398
|
+
let y = yArray.getFloat(i);
|
|
56399
|
+
let z = zArray.getFloat(i);
|
|
56424
56400
|
|
|
56425
56401
|
let id = serial.toString();
|
|
56426
56402
|
|
|
@@ -56516,18 +56492,18 @@ class BcifParser {
|
|
|
56516
56492
|
}
|
|
56517
56493
|
|
|
56518
56494
|
for (let i = 0; i < atomSize; ++i) {
|
|
56519
|
-
let atom_hetatm = atom_hetatmArray
|
|
56520
|
-
let resn = resnArray
|
|
56521
|
-
let elem = elemArray
|
|
56522
|
-
let name = nameArray
|
|
56495
|
+
let atom_hetatm = atom_hetatmArray.getString(i);
|
|
56496
|
+
let resn = resnArray.getString(i);
|
|
56497
|
+
let elem = elemArray.getString(i);
|
|
56498
|
+
let name = nameArray.getString(i);
|
|
56523
56499
|
// use the chain name from author, and use seq id from standardized seq id
|
|
56524
56500
|
//let chain = atom_site.getColumn("label_asym_id").getString(i);
|
|
56525
|
-
let chain = chainArray
|
|
56526
|
-
let resi = resiArray
|
|
56527
|
-
let oriResi = resiOriArray
|
|
56528
|
-
let alt = altArray
|
|
56501
|
+
let chain = chainArray.getString(i);
|
|
56502
|
+
let resi = resiArray.getString(i);
|
|
56503
|
+
let oriResi = resiOriArray.getString(i);
|
|
56504
|
+
let alt = altArray.getString(i);
|
|
56529
56505
|
|
|
56530
|
-
let autochain = autochainArray
|
|
56506
|
+
let autochain = autochainArray.getString(i);
|
|
56531
56507
|
|
|
56532
56508
|
resi = oriResi;
|
|
56533
56509
|
|
|
@@ -56575,11 +56551,11 @@ class BcifParser {
|
|
|
56575
56551
|
// }
|
|
56576
56552
|
}
|
|
56577
56553
|
|
|
56578
|
-
let b = bArray
|
|
56554
|
+
let b = bArray.getString(i);
|
|
56579
56555
|
|
|
56580
|
-
let x = xArray
|
|
56581
|
-
let y = yArray
|
|
56582
|
-
let z = zArray
|
|
56556
|
+
let x = xArray.getFloat(i);
|
|
56557
|
+
let y = yArray.getFloat(i);
|
|
56558
|
+
let z = zArray.getFloat(i);
|
|
56583
56559
|
//int serial = parseInt(atom_site(i, "id"));
|
|
56584
56560
|
|
|
56585
56561
|
//let id = chain + "_" + resi + "_" + name;
|
|
@@ -56667,19 +56643,19 @@ class BcifParser {
|
|
|
56667
56643
|
if(block.getCategory("_pdbx_poly_seq_scheme")) {
|
|
56668
56644
|
let poly_seq_scheme = block.getCategory("_pdbx_poly_seq_scheme");
|
|
56669
56645
|
|
|
56670
|
-
let resiArray = poly_seq_scheme.getColumn("seq_id")
|
|
56671
|
-
let oriResiArray = poly_seq_scheme.getColumn("pdb_seq_num")
|
|
56672
|
-
let resnArray = poly_seq_scheme.getColumn("mon_id")
|
|
56673
|
-
let chainArray = poly_seq_scheme.getColumn("pdb_strand_id")
|
|
56646
|
+
let resiArray = poly_seq_scheme.getColumn("seq_id");
|
|
56647
|
+
let oriResiArray = poly_seq_scheme.getColumn("pdb_seq_num");
|
|
56648
|
+
let resnArray = poly_seq_scheme.getColumn("mon_id");
|
|
56649
|
+
let chainArray = poly_seq_scheme.getColumn("pdb_strand_id");
|
|
56674
56650
|
|
|
56675
56651
|
let seqSize = poly_seq_scheme.rowCount;
|
|
56676
56652
|
let prevChain = "";
|
|
56677
56653
|
let seq = "";
|
|
56678
56654
|
for (let i = 0; i < seqSize; ++i) {
|
|
56679
|
-
resiArray
|
|
56680
|
-
let oriResi = oriResiArray
|
|
56681
|
-
let resn = resnArray
|
|
56682
|
-
let chain = chainArray
|
|
56655
|
+
resiArray.getString(i);
|
|
56656
|
+
let oriResi = oriResiArray.getString(i);
|
|
56657
|
+
let resn = resnArray.getString(i);
|
|
56658
|
+
let chain = chainArray.getString(i);
|
|
56683
56659
|
|
|
56684
56660
|
if(chain != prevChain) {
|
|
56685
56661
|
if(i == 0) {
|
|
@@ -57108,19 +57084,16 @@ class OpmParser {
|
|
|
57108
57084
|
if(type === 'mmtf') {
|
|
57109
57085
|
await ic.bcifParserCls.parseBcifData(data, pdbid, bFull);
|
|
57110
57086
|
}
|
|
57111
|
-
else if(type === 'bcif') {
|
|
57112
|
-
await ic.bcifParserCls.parseBcifData(data, pdbid, bFull);
|
|
57113
|
-
}
|
|
57114
57087
|
else
|
|
57115
57088
|
*/
|
|
57116
57089
|
|
|
57117
57090
|
if(type === 'mmcif' || type === 'bcif') {
|
|
57118
|
-
if(type === 'mmcif') {
|
|
57119
|
-
|
|
57120
|
-
}
|
|
57121
|
-
else if(type === 'bcif') {
|
|
57091
|
+
// if(type === 'mmcif') {
|
|
57092
|
+
// ic.loadAtomDataCls.loadAtomDataIn(data, data.mmcif, 'mmcifid', undefined, undefined);
|
|
57093
|
+
// }
|
|
57094
|
+
// else if(type === 'bcif') {
|
|
57122
57095
|
ic.loadCIFCls.loadCIF(data, pdbid, bText);
|
|
57123
|
-
}
|
|
57096
|
+
// }
|
|
57124
57097
|
|
|
57125
57098
|
if(ic.emd !== undefined) {
|
|
57126
57099
|
$("#" + ic.pre + "mapWrapper1").hide();
|
|
@@ -57136,7 +57109,7 @@ class OpmParser {
|
|
|
57136
57109
|
if(Object.keys(ic.structures).length == 1) {
|
|
57137
57110
|
$("#" + ic.pre + "alternateWrapper").hide();
|
|
57138
57111
|
}
|
|
57139
|
-
|
|
57112
|
+
/*
|
|
57140
57113
|
// load assembly info
|
|
57141
57114
|
if(type === 'mmcif') {
|
|
57142
57115
|
let assembly =(data.assembly !== undefined) ? data.assembly : [];
|
|
@@ -57148,7 +57121,7 @@ class OpmParser {
|
|
|
57148
57121
|
}
|
|
57149
57122
|
}
|
|
57150
57123
|
}
|
|
57151
|
-
|
|
57124
|
+
*/
|
|
57152
57125
|
if(ic.biomtMatrices !== undefined && ic.biomtMatrices.length > 1) {
|
|
57153
57126
|
$("#" + ic.pre + "assemblyWrapper").show();
|
|
57154
57127
|
|
|
@@ -57270,7 +57243,6 @@ class PdbParser {
|
|
|
57270
57243
|
await this.loadPdbData(data, id, undefined, bAppend);
|
|
57271
57244
|
}
|
|
57272
57245
|
else if(type === 'mmcif') {
|
|
57273
|
-
/*
|
|
57274
57246
|
// let url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
57275
57247
|
// let dataObj = {'mmciffile': data};
|
|
57276
57248
|
// let data2 = await me.getAjaxPostPromise(url, dataObj, true);
|
|
@@ -57282,12 +57254,6 @@ class PdbParser {
|
|
|
57282
57254
|
|
|
57283
57255
|
// await ic.mmcifParserCls.loadMmcifData(bcifJson, undefined);
|
|
57284
57256
|
await ic.opmParserCls.loadOpmData(data, undefined, undefined, 'mmcif', undefined, bText);
|
|
57285
|
-
*/
|
|
57286
|
-
|
|
57287
|
-
let url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
57288
|
-
let dataObj = {'mmciffile': data};
|
|
57289
|
-
let data2 = await me.getAjaxPostPromise(url, dataObj, true);
|
|
57290
|
-
await ic.mmcifParserCls.loadMmcifData(data2, undefined);
|
|
57291
57257
|
}
|
|
57292
57258
|
else if(type === 'mol2') {
|
|
57293
57259
|
await ic.mol2ParserCls.loadMol2Data(data);
|
|
@@ -63634,8 +63600,6 @@ class LoadCIF {
|
|
|
63634
63600
|
this.icn3d = icn3d;
|
|
63635
63601
|
}
|
|
63636
63602
|
|
|
63637
|
-
// For text mmCIF file, CIFTools library does not support atom_site.getColumn("Cartn_x").data,
|
|
63638
|
-
// but just support atom_site.getColumn("Cartn_x").getFloat(i). So do not use "bText = true" for now.
|
|
63639
63603
|
loadCIF(bcifData, bcifid, bText, bAppend) { let ic = this.icn3d, me = ic.icn3dui;
|
|
63640
63604
|
let hAtoms = {};
|
|
63641
63605
|
|
|
@@ -63742,22 +63706,22 @@ class LoadCIF {
|
|
|
63742
63706
|
// Retrieve the table corresponding to the struct_conf category, which delineates mainly helix
|
|
63743
63707
|
let struct_conf = block.getCategory("_struct_conf");
|
|
63744
63708
|
|
|
63745
|
-
let conf_type_idArray = struct_conf.getColumn("conf_type_id")
|
|
63709
|
+
let conf_type_idArray = struct_conf.getColumn("conf_type_id");
|
|
63746
63710
|
|
|
63747
|
-
let chain1Array = struct_conf.getColumn("beg_auth_asym_id")
|
|
63748
|
-
let resi1Array = struct_conf.getColumn("beg_label_seq_id")
|
|
63711
|
+
let chain1Array = struct_conf.getColumn("beg_auth_asym_id");
|
|
63712
|
+
let resi1Array = struct_conf.getColumn("beg_label_seq_id");
|
|
63749
63713
|
|
|
63750
|
-
struct_conf.getColumn("end_auth_asym_id")
|
|
63751
|
-
let resi2Array = struct_conf.getColumn("end_label_seq_id")
|
|
63714
|
+
struct_conf.getColumn("end_auth_asym_id");
|
|
63715
|
+
let resi2Array = struct_conf.getColumn("end_label_seq_id");
|
|
63752
63716
|
|
|
63753
63717
|
// Iterate through every row in the struct_conf category table, where each row delineates an interatomic connection
|
|
63754
63718
|
let confSize = struct_conf.rowCount;
|
|
63755
63719
|
for (let i = 0; i < confSize; ++i) {
|
|
63756
|
-
let conf_type_id = conf_type_idArray
|
|
63720
|
+
let conf_type_id = conf_type_idArray.getString(i);
|
|
63757
63721
|
|
|
63758
|
-
let startChain = chain1Array
|
|
63759
|
-
let startResi = parseInt(resi1Array
|
|
63760
|
-
let endResi = parseInt(resi2Array
|
|
63722
|
+
let startChain = chain1Array.getString(i);
|
|
63723
|
+
let startResi = parseInt(resi1Array.getString(i));
|
|
63724
|
+
let endResi = parseInt(resi2Array.getString(i));
|
|
63761
63725
|
|
|
63762
63726
|
if(conf_type_id.substr(0, 4) == "HELX") {
|
|
63763
63727
|
for(let j = parseInt(startResi); j <= parseInt(endResi); ++j) {
|
|
@@ -63786,18 +63750,18 @@ class LoadCIF {
|
|
|
63786
63750
|
// Retrieve the table corresponding to the struct_sheet_range category, which delineates mainly beta sheet
|
|
63787
63751
|
let struct_sheet_range = block.getCategory("_struct_sheet_range");
|
|
63788
63752
|
|
|
63789
|
-
let chain1Array = struct_sheet_range.getColumn("beg_auth_asym_id")
|
|
63790
|
-
let resi1Array = struct_sheet_range.getColumn("beg_label_seq_id")
|
|
63753
|
+
let chain1Array = struct_sheet_range.getColumn("beg_auth_asym_id");
|
|
63754
|
+
let resi1Array = struct_sheet_range.getColumn("beg_label_seq_id");
|
|
63791
63755
|
|
|
63792
|
-
struct_sheet_range.getColumn("end_auth_asym_id")
|
|
63793
|
-
let resi2Array = struct_sheet_range.getColumn("end_label_seq_id")
|
|
63756
|
+
struct_sheet_range.getColumn("end_auth_asym_id");
|
|
63757
|
+
let resi2Array = struct_sheet_range.getColumn("end_label_seq_id");
|
|
63794
63758
|
|
|
63795
63759
|
// Iterate through every row in the struct_sheet_range category table, where each row delineates an interatomic connection
|
|
63796
63760
|
let sheetSize = struct_sheet_range.rowCount;
|
|
63797
63761
|
for (let i = 0; i < sheetSize; ++i) {
|
|
63798
|
-
let startChain = chain1Array
|
|
63799
|
-
let startResi = parseInt(resi1Array
|
|
63800
|
-
let endResi = parseInt(resi2Array
|
|
63762
|
+
let startChain = chain1Array.getString(i);
|
|
63763
|
+
let startResi = parseInt(resi1Array.getString(i));
|
|
63764
|
+
let endResi = parseInt(resi2Array.getString(i));
|
|
63801
63765
|
|
|
63802
63766
|
for(let j = startResi; j <= endResi; ++j) {
|
|
63803
63767
|
let resid = structure + "_" + startChain + "_" + j;
|
|
@@ -63817,28 +63781,28 @@ class LoadCIF {
|
|
|
63817
63781
|
// Retrieve the table corresponding to the struct_conn category, which delineates connections1
|
|
63818
63782
|
let struct_conn = block.getCategory("_struct_conn");
|
|
63819
63783
|
|
|
63820
|
-
let conn_type_idArray = struct_conn.getColumn("conn_type_id")
|
|
63784
|
+
let conn_type_idArray = struct_conn.getColumn("conn_type_id");
|
|
63821
63785
|
|
|
63822
|
-
let chain1Array = struct_conn.getColumn("ptnr1_auth_asym_id")
|
|
63823
|
-
let name1Array = struct_conn.getColumn("ptnr1_label_atom_id")
|
|
63824
|
-
let resi1Array = struct_conn.getColumn("ptnr1_label_seq_id")
|
|
63786
|
+
let chain1Array = struct_conn.getColumn("ptnr1_auth_asym_id");
|
|
63787
|
+
let name1Array = struct_conn.getColumn("ptnr1_label_atom_id");
|
|
63788
|
+
let resi1Array = struct_conn.getColumn("ptnr1_label_seq_id");
|
|
63825
63789
|
|
|
63826
|
-
let chain2Array = struct_conn.getColumn("ptnr2_auth_asym_id")
|
|
63827
|
-
let name2Array = struct_conn.getColumn("ptnr2_label_atom_id")
|
|
63828
|
-
let resi2Array = struct_conn.getColumn("ptnr2_label_seq_id")
|
|
63790
|
+
let chain2Array = struct_conn.getColumn("ptnr2_auth_asym_id");
|
|
63791
|
+
let name2Array = struct_conn.getColumn("ptnr2_label_atom_id");
|
|
63792
|
+
let resi2Array = struct_conn.getColumn("ptnr2_label_seq_id");
|
|
63829
63793
|
|
|
63830
63794
|
let connSize = struct_conn.rowCount;
|
|
63831
63795
|
for (let i = 0; i < connSize; ++i) {
|
|
63832
|
-
let conn_type_id = conn_type_idArray
|
|
63796
|
+
let conn_type_id = conn_type_idArray.getString(i);
|
|
63833
63797
|
|
|
63834
|
-
let chain1 = chain1Array
|
|
63835
|
-
name1Array
|
|
63836
|
-
let resi1 = resi1Array
|
|
63798
|
+
let chain1 = chain1Array.getString(i);
|
|
63799
|
+
name1Array.getString(i);
|
|
63800
|
+
let resi1 = resi1Array.getString(i);
|
|
63837
63801
|
let id1 = structure + '_' + chain1 + "_" + resi1;
|
|
63838
63802
|
|
|
63839
|
-
let chain2 = chain2Array
|
|
63840
|
-
name2Array
|
|
63841
|
-
let resi2 = resi2Array
|
|
63803
|
+
let chain2 = chain2Array.getString(i);
|
|
63804
|
+
name2Array.getString(i);
|
|
63805
|
+
let resi2 = resi2Array.getString(i);
|
|
63842
63806
|
let id2 = structure + '_' + chain2 + "_" + resi2;
|
|
63843
63807
|
|
|
63844
63808
|
// Verify that the linkage is covalent, as indicated by the conn_type_id attribute2
|
|
@@ -63870,31 +63834,31 @@ class LoadCIF {
|
|
|
63870
63834
|
// Retrieve the table corresponding to the struct_oper_list category, which delineates assembly
|
|
63871
63835
|
let struct_oper_list = block.getCategory("_pdbx_struct_oper_list");
|
|
63872
63836
|
|
|
63873
|
-
let struct_oper_idArray = struct_oper_list.getColumn("id")
|
|
63874
|
-
let m11Array = struct_oper_list.getColumn("matrix[1][1]")
|
|
63875
|
-
let m12Array = struct_oper_list.getColumn("matrix[1][2]")
|
|
63876
|
-
let m13Array = struct_oper_list.getColumn("matrix[1][3]")
|
|
63877
|
-
let m14Array = struct_oper_list.getColumn("vector[1]")
|
|
63837
|
+
let struct_oper_idArray = struct_oper_list.getColumn("id");
|
|
63838
|
+
let m11Array = struct_oper_list.getColumn("matrix[1][1]");
|
|
63839
|
+
let m12Array = struct_oper_list.getColumn("matrix[1][2]");
|
|
63840
|
+
let m13Array = struct_oper_list.getColumn("matrix[1][3]");
|
|
63841
|
+
let m14Array = struct_oper_list.getColumn("vector[1]");
|
|
63878
63842
|
|
|
63879
|
-
let m21Array = struct_oper_list.getColumn("matrix[2][1]")
|
|
63880
|
-
let m22Array = struct_oper_list.getColumn("matrix[2][2]")
|
|
63881
|
-
let m23Array = struct_oper_list.getColumn("matrix[2][3]")
|
|
63882
|
-
let m24Array = struct_oper_list.getColumn("vector[2]")
|
|
63843
|
+
let m21Array = struct_oper_list.getColumn("matrix[2][1]");
|
|
63844
|
+
let m22Array = struct_oper_list.getColumn("matrix[2][2]");
|
|
63845
|
+
let m23Array = struct_oper_list.getColumn("matrix[2][3]");
|
|
63846
|
+
let m24Array = struct_oper_list.getColumn("vector[2]");
|
|
63883
63847
|
|
|
63884
|
-
let m31Array = struct_oper_list.getColumn("matrix[3][1]")
|
|
63885
|
-
let m32Array = struct_oper_list.getColumn("matrix[3][2]")
|
|
63886
|
-
let m33Array = struct_oper_list.getColumn("matrix[3][3]")
|
|
63887
|
-
let m34Array = struct_oper_list.getColumn("vector[3]")
|
|
63848
|
+
let m31Array = struct_oper_list.getColumn("matrix[3][1]");
|
|
63849
|
+
let m32Array = struct_oper_list.getColumn("matrix[3][2]");
|
|
63850
|
+
let m33Array = struct_oper_list.getColumn("matrix[3][3]");
|
|
63851
|
+
let m34Array = struct_oper_list.getColumn("vector[3]");
|
|
63888
63852
|
|
|
63889
63853
|
let assemblySize = struct_oper_list.rowCount;
|
|
63890
63854
|
for (let i = 0; i < assemblySize; ++i) {
|
|
63891
|
-
let struct_oper_id = struct_oper_idArray
|
|
63855
|
+
let struct_oper_id = struct_oper_idArray.getString(i);
|
|
63892
63856
|
if(struct_oper_id == "X0") continue;
|
|
63893
63857
|
|
|
63894
63858
|
if (ic.biomtMatrices[i] == undefined) ic.biomtMatrices[i] = new THREE.Matrix4().identity();
|
|
63895
|
-
ic.biomtMatrices[i].set(m11Array
|
|
63896
|
-
m21Array
|
|
63897
|
-
m31Array
|
|
63859
|
+
ic.biomtMatrices[i].set(m11Array.getString(i), m12Array.getString(i), m13Array.getString(i), m14Array.getString(i),
|
|
63860
|
+
m21Array.getString(i), m22Array.getString(i), m23Array.getString(i), m24Array.getString(i),
|
|
63861
|
+
m31Array.getString(i), m32Array.getString(i), m33Array.getString(i), m34Array.getString(i),
|
|
63898
63862
|
0, 0, 0, 1);
|
|
63899
63863
|
}
|
|
63900
63864
|
|
|
@@ -63937,41 +63901,42 @@ class LoadCIF {
|
|
|
63937
63901
|
ic.opts['nucleotides'] = 'o3 trace'; //nucleotide cartoon, o3 trace, schematic, lines, stick,
|
|
63938
63902
|
}
|
|
63939
63903
|
|
|
63940
|
-
let atom_hetatmArray = atom_site.getColumn("group_PDB")
|
|
63941
|
-
let resnArray = atom_site.getColumn("label_comp_id")
|
|
63942
|
-
let elemArray = atom_site.getColumn("type_symbol")
|
|
63943
|
-
let nameArray = atom_site.getColumn("label_atom_id")
|
|
63944
|
-
|
|
63945
|
-
let chainArray = atom_site.getColumn("auth_asym_id")
|
|
63946
|
-
|
|
63947
|
-
let resiArray = atom_site.getColumn("label_seq_id")
|
|
63948
|
-
let resiOriArray = atom_site.getColumn("auth_seq_id")
|
|
63949
|
-
let altArray = atom_site.getColumn("label_alt_id")
|
|
63950
|
-
|
|
63951
|
-
let bArray = atom_site.getColumn("B_iso_or_equiv")
|
|
63952
|
-
|
|
63953
|
-
let xArray = atom_site.getColumn("Cartn_x")
|
|
63954
|
-
let yArray = atom_site.getColumn("Cartn_y")
|
|
63955
|
-
let zArray = atom_site.getColumn("Cartn_z")
|
|
63956
|
-
|
|
63957
|
-
let autochainArray = atom_site.getColumn("label_asym_id")
|
|
63904
|
+
let atom_hetatmArray = atom_site.getColumn("group_PDB");
|
|
63905
|
+
let resnArray = atom_site.getColumn("label_comp_id");
|
|
63906
|
+
let elemArray = atom_site.getColumn("type_symbol");
|
|
63907
|
+
let nameArray = atom_site.getColumn("label_atom_id");
|
|
63908
|
+
|
|
63909
|
+
let chainArray = atom_site.getColumn("auth_asym_id");
|
|
63910
|
+
|
|
63911
|
+
let resiArray = atom_site.getColumn("label_seq_id");
|
|
63912
|
+
let resiOriArray = atom_site.getColumn("auth_seq_id");
|
|
63913
|
+
let altArray = atom_site.getColumn("label_alt_id");
|
|
63914
|
+
|
|
63915
|
+
let bArray = atom_site.getColumn("B_iso_or_equiv");
|
|
63916
|
+
|
|
63917
|
+
let xArray = atom_site.getColumn("Cartn_x");
|
|
63918
|
+
let yArray = atom_site.getColumn("Cartn_y");
|
|
63919
|
+
let zArray = atom_site.getColumn("Cartn_z");
|
|
63920
|
+
|
|
63921
|
+
let autochainArray = atom_site.getColumn("label_asym_id");
|
|
63958
63922
|
|
|
63959
63923
|
// get the bond info
|
|
63960
63924
|
let ligSeqHash = {}, prevAutochain = '';
|
|
63961
63925
|
let prevResn;
|
|
63962
63926
|
let sChain = {};
|
|
63963
63927
|
for (let i = 0; i < atomSize; ++i) {
|
|
63964
|
-
let atom_hetatm = atom_hetatmArray
|
|
63965
|
-
let resn = resnArray
|
|
63966
|
-
let elem = elemArray
|
|
63967
|
-
let atom = nameArray
|
|
63968
|
-
let chain = chainArray
|
|
63969
|
-
let resi = resiArray
|
|
63970
|
-
let oriResi = resiOriArray
|
|
63971
|
-
let alt = altArray
|
|
63972
|
-
let bFactor = bArray
|
|
63973
|
-
|
|
63974
|
-
let autochain = autochainArray
|
|
63928
|
+
let atom_hetatm = atom_hetatmArray.getString(i);
|
|
63929
|
+
let resn = resnArray.getString(i);
|
|
63930
|
+
let elem = elemArray.getString(i);
|
|
63931
|
+
let atom = nameArray.getString(i);
|
|
63932
|
+
let chain = chainArray.getString(i);
|
|
63933
|
+
let resi = resiArray.getString(i);
|
|
63934
|
+
let oriResi = resiOriArray.getString(i);
|
|
63935
|
+
let alt = altArray.getString(i);
|
|
63936
|
+
let bFactor = bArray.getString(i);
|
|
63937
|
+
|
|
63938
|
+
let autochain = autochainArray.getString(i);
|
|
63939
|
+
|
|
63975
63940
|
|
|
63976
63941
|
resi = oriResi;
|
|
63977
63942
|
|
|
@@ -64074,9 +64039,9 @@ class LoadCIF {
|
|
|
64074
64039
|
|
|
64075
64040
|
//let chain_resi = chain + "_" + resi;
|
|
64076
64041
|
|
|
64077
|
-
let x = xArray
|
|
64078
|
-
let y = yArray
|
|
64079
|
-
let z = zArray
|
|
64042
|
+
let x = xArray.getFloat(i);
|
|
64043
|
+
let y = yArray.getFloat(i);
|
|
64044
|
+
let z = zArray.getFloat(i);
|
|
64080
64045
|
let coord = new THREE.Vector3(x, y, z);
|
|
64081
64046
|
|
|
64082
64047
|
let atomDetails = {
|
|
@@ -64236,19 +64201,19 @@ class LoadCIF {
|
|
|
64236
64201
|
if(block.getCategory("_pdbx_poly_seq_scheme")) {
|
|
64237
64202
|
let poly_seq_scheme = block.getCategory("_pdbx_poly_seq_scheme");
|
|
64238
64203
|
|
|
64239
|
-
let resiArray = poly_seq_scheme.getColumn("seq_id")
|
|
64240
|
-
let oriResiArray = poly_seq_scheme.getColumn("pdb_seq_num")
|
|
64241
|
-
let resnArray = poly_seq_scheme.getColumn("mon_id")
|
|
64242
|
-
let chainArray = poly_seq_scheme.getColumn("pdb_strand_id")
|
|
64204
|
+
let resiArray = poly_seq_scheme.getColumn("seq_id");
|
|
64205
|
+
let oriResiArray = poly_seq_scheme.getColumn("pdb_seq_num");
|
|
64206
|
+
let resnArray = poly_seq_scheme.getColumn("mon_id");
|
|
64207
|
+
let chainArray = poly_seq_scheme.getColumn("pdb_strand_id");
|
|
64243
64208
|
|
|
64244
64209
|
let seqSize = poly_seq_scheme.rowCount;
|
|
64245
64210
|
let prevChain = "";
|
|
64246
64211
|
let seqArray = [];
|
|
64247
64212
|
for (let i = 0; i < seqSize; ++i) {
|
|
64248
|
-
resiArray
|
|
64249
|
-
let oriResi = oriResiArray
|
|
64250
|
-
let resn = resnArray
|
|
64251
|
-
let chain = chainArray
|
|
64213
|
+
resiArray.getString(i);
|
|
64214
|
+
let oriResi = oriResiArray.getString(i);
|
|
64215
|
+
let resn = resnArray.getString(i);
|
|
64216
|
+
let chain = chainArray.getString(i);
|
|
64252
64217
|
|
|
64253
64218
|
if(chain != prevChain && i > 0) {
|
|
64254
64219
|
mChainSeq[prevChain] = seqArray;
|
|
@@ -71830,7 +71795,7 @@ class Dssp {
|
|
|
71830
71795
|
delete ic.domainid2refpdbname[domainid];
|
|
71831
71796
|
delete ic.domainid2score[domainid];
|
|
71832
71797
|
}
|
|
71833
|
-
|
|
71798
|
+
continue;
|
|
71834
71799
|
}
|
|
71835
71800
|
// }
|
|
71836
71801
|
|
|
@@ -72051,10 +72016,12 @@ class Dssp {
|
|
|
72051
72016
|
|
|
72052
72017
|
if(refpdbname) {
|
|
72053
72018
|
let message = "The reference PDB for domain " + domainid + " is " + refpdbname + ". The TM-score is " + score + ". The sequence identity is " + seqid + ". The number of aligned residues is " + nresAlign + ".";
|
|
72019
|
+
|
|
72054
72020
|
if(!me.bNode) {
|
|
72055
72021
|
console.log(message);
|
|
72056
72022
|
me.htmlCls.clickMenuCls.setLogCmd(message, false, true);
|
|
72057
72023
|
}
|
|
72024
|
+
|
|
72058
72025
|
// ic.refPdbList.push(message);
|
|
72059
72026
|
ic.domainid2info[domainid] = {'refpdbname': refpdbname, 'score': score, 'seqid': seqid, 'nresAlign': nresAlign};
|
|
72060
72027
|
}
|
|
@@ -72258,7 +72225,7 @@ class Dssp {
|
|
|
72258
72225
|
// loops may have numbers such as 1310, 1410
|
|
72259
72226
|
|
|
72260
72227
|
let strand;
|
|
72261
|
-
|
|
72228
|
+
/*
|
|
72262
72229
|
if(refnum < 1000) strand = undefined;
|
|
72263
72230
|
else if(refnum >= 1200 && refnum < 1290) strand = "A---";
|
|
72264
72231
|
else if(refnum >= 1320 && refnum < 1390) strand = "A--";
|
|
@@ -72281,6 +72248,34 @@ class Dssp {
|
|
|
72281
72248
|
else if(refnum >= 9720 && refnum < 9790) strand = "G++";
|
|
72282
72249
|
else if(refnum > 9900) strand = undefined;
|
|
72283
72250
|
else strand = " ";
|
|
72251
|
+
*/
|
|
72252
|
+
|
|
72253
|
+
// cover all ranges
|
|
72254
|
+
if(refnum < 1000) strand = undefined;
|
|
72255
|
+
else if(refnum >= 1200 && refnum < 1320) strand = "A---";
|
|
72256
|
+
else if(refnum >= 1320 && refnum < 1420) strand = "A--";
|
|
72257
|
+
else if(refnum >= 1420 && refnum < 1520) strand = "A-";
|
|
72258
|
+
else if(refnum >= 1520 && refnum < 1620) strand = "A";
|
|
72259
|
+
else if(refnum >= 1620 && refnum < 1720) strand = "A+";
|
|
72260
|
+
else if(refnum >= 1720 && refnum < 1820) strand = "A++";
|
|
72261
|
+
else if(refnum >= 1820 && refnum < 2000) strand = "A'";
|
|
72262
|
+
else if(refnum >= 2000 && refnum < 3000) strand = "B";
|
|
72263
|
+
else if(refnum >= 3000 && refnum < 3420) strand = "C--";
|
|
72264
|
+
else if(refnum >= 3420 && refnum < 3520) strand = "C-";
|
|
72265
|
+
else if(refnum >= 3520 && refnum < 4000) strand = "C";
|
|
72266
|
+
else if(refnum >= 4000 && refnum < 5000) strand = "C'";
|
|
72267
|
+
else if(refnum >= 5000 && refnum < 6000) strand = "C''";
|
|
72268
|
+
else if(refnum >= 6000 && refnum < 7000) strand = "D";
|
|
72269
|
+
else if(refnum >= 7000 && refnum < 7620) strand = "E";
|
|
72270
|
+
else if(refnum >= 7620 && refnum < 8000) strand = "E+";
|
|
72271
|
+
else if(refnum >= 8000 && refnum < 9000) strand = "F";
|
|
72272
|
+
else if(refnum >= 9000 && refnum < 9620) strand = "G";
|
|
72273
|
+
else if(refnum >= 9620 && refnum < 9720) strand = "G+";
|
|
72274
|
+
else if(refnum >= 9720 && refnum < 9820) strand = "G++";
|
|
72275
|
+
else if(refnum >= 9820 && refnum < 9900) strand = "G+++";
|
|
72276
|
+
else if(refnum > 9900) strand = undefined;
|
|
72277
|
+
else strand = " ";
|
|
72278
|
+
|
|
72284
72279
|
if(prevStrand) strand = prevStrand;
|
|
72285
72280
|
|
|
72286
72281
|
return strand
|
|
@@ -72602,7 +72597,7 @@ class Dssp {
|
|
|
72602
72597
|
refnum3c = (refnum - parseInt(refnum/1000) * 1000).toString();
|
|
72603
72598
|
refnum2c = (refnum - parseInt(refnum/100) * 100).toString();
|
|
72604
72599
|
|
|
72605
|
-
// for extended strands, since A is 1550 and A+ is 1650, then the AA+ loop will be 1591, 1592, ...
|
|
72600
|
+
// for extended strands, since A is 1550 and A+ is 1650, then the AA+ loop will be 1591, 1592, ... 1618, 1619, etc
|
|
72606
72601
|
bSecThird9 = refnum3c.substr(0,1) == '9' || refnum2c.substr(0,1) == '9' || refnum2c.substr(0,1) == '0' || refnum2c.substr(0,1) == '1';
|
|
72607
72602
|
if(bSecThird9) ic.residIgLoop[residueid] = 1;
|
|
72608
72603
|
|
|
@@ -72748,6 +72743,7 @@ class Dssp {
|
|
|
72748
72743
|
let domainid = ic.resid2domainid[currResid];
|
|
72749
72744
|
if(currAtom.ssbegin) { // find the start of the sheet
|
|
72750
72745
|
// update the following: startResi,startRefnum,endResi,endRefnum,loopResCnt,resCntBfAnchor,resCntAtAnchor
|
|
72746
|
+
let oriStartRefnum = strandArray[i].startRefnum;
|
|
72751
72747
|
strandArray[i].startResi = currResi;
|
|
72752
72748
|
strandArray[i].startRefnum -= j;
|
|
72753
72749
|
strandArray[i].loopResCnt -= j;
|
|
@@ -72760,6 +72756,8 @@ class Dssp {
|
|
|
72760
72756
|
currResi = ic.ParserUtilsCls.getResi(chnid, currPos);
|
|
72761
72757
|
let currResid = chnid + '_' + currResi;
|
|
72762
72758
|
delete ic.residIgLoop[currResid];
|
|
72759
|
+
ic.resid2refnum[currResid] = strandArray[i].strand + (oriStartRefnum - k).toString();
|
|
72760
|
+
|
|
72763
72761
|
ic.resid2domainid[currResid] = domainid;
|
|
72764
72762
|
ic.resid2refnum_ori[currResid] = 1; // a hash to check which residues were assigned
|
|
72765
72763
|
}
|
|
@@ -72780,6 +72778,7 @@ class Dssp {
|
|
|
72780
72778
|
let domainid = ic.resid2domainid[currResid];
|
|
72781
72779
|
if(currAtom.ssend) { // find the end of the sheet
|
|
72782
72780
|
// update the following: startResi,startRefnum,endResi,endRefnum,loopResCnt,resCntBfAnchor,resCntAtAnchor
|
|
72781
|
+
let oriEndRefnum = strandArray[i].endRefnum;
|
|
72783
72782
|
strandArray[i].endResi = currResi;
|
|
72784
72783
|
strandArray[i].endRefnum += j;
|
|
72785
72784
|
if(i < il - 1) {
|
|
@@ -72794,6 +72793,8 @@ class Dssp {
|
|
|
72794
72793
|
currResi = ic.ParserUtilsCls.getResi(chnid, currPos);
|
|
72795
72794
|
let currResid = chnid + '_' + currResi;
|
|
72796
72795
|
delete ic.residIgLoop[currResid];
|
|
72796
|
+
ic.resid2refnum[currResid] = strandArray[i].strand + (oriEndRefnum + k).toString();
|
|
72797
|
+
|
|
72797
72798
|
ic.resid2domainid[currResid] = domainid;
|
|
72798
72799
|
ic.resid2refnum_ori[currResid] = 1; // a hash to check which residues were assigned
|
|
72799
72800
|
}
|
|
@@ -81194,7 +81195,7 @@ class iCn3DUI {
|
|
|
81194
81195
|
//even when multiple iCn3D viewers are shown together.
|
|
81195
81196
|
this.pre = this.cfg.divid + "_";
|
|
81196
81197
|
|
|
81197
|
-
this.REVISION = '3.31.
|
|
81198
|
+
this.REVISION = '3.31.1';
|
|
81198
81199
|
|
|
81199
81200
|
// In nodejs, iCn3D defines "window = {navigator: {}}"
|
|
81200
81201
|
this.bNode = (Object.keys(window).length < 2) ? true : false;
|