icn3d 3.31.2 → 3.31.3
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 +252 -287
- package/icn3d.min.js +3 -3
- package/icn3d.module.js +252 -287
- package/package.json +1 -1
package/icn3d.js
CHANGED
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@@ -3577,20 +3577,20 @@ 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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@@ -3728,7 +3728,7 @@ 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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@@ -3738,9 +3738,9 @@ 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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@@ -3820,13 +3820,13 @@ 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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@@ -3969,13 +3969,13 @@ 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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@@ -4035,13 +4035,13 @@ 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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@@ -4079,7 +4079,7 @@ 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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@@ -4123,8 +4123,8 @@ 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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@@ -4348,13 +4348,13 @@ 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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}
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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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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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"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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"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 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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// var CIFTools;
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// (function (CIFTools) {
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// var Binary;
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(function (Binary) {
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6545
|
"use strict";
|
|
6546
6546
|
function checkVersions(min, current) {
|
|
@@ -6567,13 +6567,13 @@ var CIFTools;
|
|
|
6567
6567
|
}
|
|
6568
6568
|
Binary.parse = parse;
|
|
6569
6569
|
})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
|
|
6570
|
-
})(CIFTools || (CIFTools = {}));
|
|
6570
|
+
// })(CIFTools || (CIFTools = {}));
|
|
6571
6571
|
/*
|
|
6572
6572
|
* Copyright (c) 2016 - now David Sehnal, licensed under MIT License, See LICENSE file for more info.
|
|
6573
6573
|
*/
|
|
6574
|
-
var CIFTools;
|
|
6575
|
-
(function (CIFTools) {
|
|
6576
|
-
|
|
6574
|
+
// var CIFTools;
|
|
6575
|
+
// (function (CIFTools) {
|
|
6576
|
+
// var Binary;
|
|
6577
6577
|
(function (Binary) {
|
|
6578
6578
|
"use strict";
|
|
6579
6579
|
function encodeField(field, data, totalCount) {
|
|
@@ -6676,17 +6676,17 @@ var CIFTools;
|
|
|
6676
6676
|
}());
|
|
6677
6677
|
Binary.Writer = Writer;
|
|
6678
6678
|
})(Binary = CIFTools.Binary || (CIFTools.Binary = {}));
|
|
6679
|
-
})(CIFTools || (CIFTools = {}));
|
|
6680
|
-
|
|
6681
|
-
}
|
|
6682
|
-
if (typeof module === 'object' && typeof module.exports === 'object') {
|
|
6683
|
-
|
|
6684
|
-
} else if (typeof define === 'function' && define.amd) {
|
|
6685
|
-
|
|
6686
|
-
} else {
|
|
6687
|
-
|
|
6688
|
-
|
|
6689
|
-
}
|
|
6679
|
+
})(CIFTools || (CIFTools = {}));
|
|
6680
|
+
// return CIFTools;
|
|
6681
|
+
// }
|
|
6682
|
+
// if (typeof module === 'object' && typeof module.exports === 'object') {
|
|
6683
|
+
// module.exports = __CIFTools();
|
|
6684
|
+
// } else if (typeof define === 'function' && define.amd) {
|
|
6685
|
+
// define(['require'], function(require) { return __CIFTools(); })
|
|
6686
|
+
// } else {
|
|
6687
|
+
// var __target = !!window ? window : this;
|
|
6688
|
+
// __target.CIFTools = __CIFTools();
|
|
6689
|
+
// }
|
|
6690
6690
|
|
|
6691
6691
|
|
|
6692
6692
|
'use strict';
|
|
@@ -16925,7 +16925,6 @@ class Events {
|
|
|
16925
16925
|
thisClass.setLogCmd('load mmcif file ' + $("#" + me.pre + "mmciffile").val(), false);
|
|
16926
16926
|
ic.molTitle = "";
|
|
16927
16927
|
|
|
16928
|
-
/*
|
|
16929
16928
|
// let url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
16930
16929
|
// //ic.bCid = undefined;
|
|
16931
16930
|
|
|
@@ -16943,19 +16942,6 @@ class Events {
|
|
|
16943
16942
|
ic.InputfileType = 'mmcif';
|
|
16944
16943
|
// await ic.mmcifParserCls.loadMmcifData(data);
|
|
16945
16944
|
await ic.opmParserCls.loadOpmData(dataStr, undefined, undefined, 'mmcif', undefined, bText);
|
|
16946
|
-
*/
|
|
16947
|
-
|
|
16948
|
-
let url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
16949
|
-
|
|
16950
|
-
let dataObj = {'mmciffile': dataStr};
|
|
16951
|
-
let data = await me.getAjaxPostPromise(url, dataObj, true);
|
|
16952
|
-
|
|
16953
|
-
//ic.initUI();
|
|
16954
|
-
ic.init();
|
|
16955
|
-
ic.bInputfile = true;
|
|
16956
|
-
ic.InputfileData = (ic.InputfileData) ? ic.InputfileData + '\nENDMDL\n' + data : data;
|
|
16957
|
-
ic.InputfileType = 'mmcif';
|
|
16958
|
-
await ic.mmcifParserCls.loadMmcifData(data);
|
|
16959
16945
|
};
|
|
16960
16946
|
reader.readAsText(file);
|
|
16961
16947
|
}
|
|
@@ -54482,7 +54468,6 @@ class MmcifParser {
|
|
|
54482
54468
|
let url = "https://files.rcsb.org/download/" + mmcifid + ".cif";
|
|
54483
54469
|
let data = await me.getAjaxPromise(url, 'text', true);
|
|
54484
54470
|
|
|
54485
|
-
/*
|
|
54486
54471
|
// url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
54487
54472
|
// let dataObj = {'mmciffile': data};
|
|
54488
54473
|
// let data2 = await me.getAjaxPostPromise(url, dataObj, true);
|
|
@@ -54495,13 +54480,6 @@ class MmcifParser {
|
|
|
54495
54480
|
|
|
54496
54481
|
// await this.loadMmcifData(bcifJson, mmcifid);
|
|
54497
54482
|
await ic.opmParserCls.loadOpmData(data, mmcifid, undefined, 'mmcif', undefined, bText);
|
|
54498
|
-
*/
|
|
54499
|
-
|
|
54500
|
-
url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
54501
|
-
let dataObj = {'mmciffile': data};
|
|
54502
|
-
let data2 = await me.getAjaxPostPromise(url, dataObj, true);
|
|
54503
|
-
|
|
54504
|
-
await this.loadMmcifData(data2, mmcifid);
|
|
54505
54483
|
}
|
|
54506
54484
|
|
|
54507
54485
|
async downloadMmcifSymmetry(mmcifid, type) { let ic = this.icn3d, me = ic.icn3dui;
|
|
@@ -55196,8 +55174,6 @@ class BcifParser {
|
|
|
55196
55174
|
await ic.opmParserCls.loadOpmData(bcifArrayBuffer, bcifid, undefined, 'bcif', undefined, bText);
|
|
55197
55175
|
}
|
|
55198
55176
|
|
|
55199
|
-
// For text mmCIF file, CIFTools library does not support atom_site.getColumn("Cartn_x").data,
|
|
55200
|
-
// but just support atom_site.getColumn("Cartn_x").getFloat(i). So do not use "bText = true" for now.
|
|
55201
55177
|
getBcifJson(bcifData, bcifid, bText, bNoCoord) { let ic = this.icn3d, me = ic.icn3dui;
|
|
55202
55178
|
let text = "";
|
|
55203
55179
|
|
|
@@ -55260,25 +55236,25 @@ class BcifParser {
|
|
|
55260
55236
|
// Retrieve the table corresponding to the struct_conf category, which delineates mainly helix
|
|
55261
55237
|
let struct_conf = block.getCategory("_struct_conf");
|
|
55262
55238
|
|
|
55263
|
-
let conf_type_idArray = struct_conf.getColumn("conf_type_id")
|
|
55239
|
+
let conf_type_idArray = struct_conf.getColumn("conf_type_id");
|
|
55264
55240
|
|
|
55265
|
-
let chain1Array = struct_conf.getColumn("beg_auth_asym_id")
|
|
55266
|
-
let resi1Array = struct_conf.getColumn("beg_label_seq_id")
|
|
55241
|
+
let chain1Array = struct_conf.getColumn("beg_auth_asym_id");
|
|
55242
|
+
let resi1Array = struct_conf.getColumn("beg_label_seq_id");
|
|
55267
55243
|
|
|
55268
|
-
let chain2Array = struct_conf.getColumn("end_auth_asym_id")
|
|
55269
|
-
let resi2Array = struct_conf.getColumn("end_label_seq_id")
|
|
55244
|
+
let chain2Array = struct_conf.getColumn("end_auth_asym_id");
|
|
55245
|
+
let resi2Array = struct_conf.getColumn("end_label_seq_id");
|
|
55270
55246
|
|
|
55271
55247
|
// Iterate through every row in the struct_conf category table, where each row delineates an interatomic connection
|
|
55272
55248
|
let confSize = struct_conf.rowCount;
|
|
55273
55249
|
for (let i = 0; i < confSize; ++i) {
|
|
55274
|
-
let conf_type_id = conf_type_idArray
|
|
55250
|
+
let conf_type_id = conf_type_idArray.getString(i);
|
|
55275
55251
|
|
|
55276
|
-
let chain1 = chain1Array
|
|
55277
|
-
let resi1 = resi1Array
|
|
55252
|
+
let chain1 = chain1Array.getString(i);
|
|
55253
|
+
let resi1 = resi1Array.getString(i);
|
|
55278
55254
|
let id1 = chain1 + "_" + resi1;
|
|
55279
55255
|
|
|
55280
|
-
let chain2 = chain2Array
|
|
55281
|
-
let resi2 = resi2Array
|
|
55256
|
+
let chain2 = chain2Array.getString(i);
|
|
55257
|
+
let resi2 = resi2Array.getString(i);
|
|
55282
55258
|
let id2 = chain2 + "_" + resi2;
|
|
55283
55259
|
|
|
55284
55260
|
let ss;
|
|
@@ -55310,23 +55286,23 @@ class BcifParser {
|
|
|
55310
55286
|
// Retrieve the table corresponding to the struct_sheet_range category, which delineates mainly beta sheet
|
|
55311
55287
|
let struct_sheet_range = block.getCategory("_struct_sheet_range");
|
|
55312
55288
|
|
|
55313
|
-
let chain1Array = struct_sheet_range.getColumn("beg_auth_asym_id")
|
|
55314
|
-
let resi1Array = struct_sheet_range.getColumn("beg_label_seq_id")
|
|
55289
|
+
let chain1Array = struct_sheet_range.getColumn("beg_auth_asym_id");
|
|
55290
|
+
let resi1Array = struct_sheet_range.getColumn("beg_label_seq_id");
|
|
55315
55291
|
|
|
55316
|
-
let chain2Array = struct_sheet_range.getColumn("end_auth_asym_id")
|
|
55317
|
-
let resi2Array = struct_sheet_range.getColumn("end_label_seq_id")
|
|
55292
|
+
let chain2Array = struct_sheet_range.getColumn("end_auth_asym_id");
|
|
55293
|
+
let resi2Array = struct_sheet_range.getColumn("end_label_seq_id");
|
|
55318
55294
|
|
|
55319
55295
|
// Iterate through every row in the struct_sheet_range category table, where each row delineates an interatomic connection
|
|
55320
55296
|
let sheetSize = struct_sheet_range.rowCount;
|
|
55321
55297
|
for (let i = 0; i < sheetSize; ++i) {
|
|
55322
|
-
let chain1 = chain1Array
|
|
55323
|
-
let resi1 = resi1Array
|
|
55298
|
+
let chain1 = chain1Array.getString(i);
|
|
55299
|
+
let resi1 = resi1Array.getString(i);
|
|
55324
55300
|
let id1 = chain1 + "_" + resi1;
|
|
55325
55301
|
|
|
55326
55302
|
sSSBegin[id1] = 1;
|
|
55327
55303
|
|
|
55328
|
-
let chain2 = chain2Array
|
|
55329
|
-
let resi2 = resi2Array
|
|
55304
|
+
let chain2 = chain2Array.getString(i);
|
|
55305
|
+
let resi2 = resi2Array.getString(i);
|
|
55330
55306
|
let id2 = chain2 + "_" + resi2;
|
|
55331
55307
|
|
|
55332
55308
|
sSSEnd[id2] = 1;
|
|
@@ -55351,28 +55327,28 @@ class BcifParser {
|
|
|
55351
55327
|
// Retrieve the table corresponding to the struct_conn category, which delineates connections1
|
|
55352
55328
|
let struct_conn = block.getCategory("_struct_conn");
|
|
55353
55329
|
|
|
55354
|
-
let conn_type_idArray = struct_conn.getColumn("conn_type_id")
|
|
55330
|
+
let conn_type_idArray = struct_conn.getColumn("conn_type_id");
|
|
55355
55331
|
|
|
55356
|
-
let chain1Array = struct_conn.getColumn("ptnr1_auth_asym_id")
|
|
55357
|
-
let name1Array = struct_conn.getColumn("ptnr1_label_atom_id")
|
|
55358
|
-
let resi1Array = struct_conn.getColumn("ptnr1_label_seq_id")
|
|
55332
|
+
let chain1Array = struct_conn.getColumn("ptnr1_auth_asym_id");
|
|
55333
|
+
let name1Array = struct_conn.getColumn("ptnr1_label_atom_id");
|
|
55334
|
+
let resi1Array = struct_conn.getColumn("ptnr1_label_seq_id");
|
|
55359
55335
|
|
|
55360
|
-
let chain2Array = struct_conn.getColumn("ptnr2_auth_asym_id")
|
|
55361
|
-
let name2Array = struct_conn.getColumn("ptnr2_label_atom_id")
|
|
55362
|
-
let resi2Array = struct_conn.getColumn("ptnr2_label_seq_id")
|
|
55336
|
+
let chain2Array = struct_conn.getColumn("ptnr2_auth_asym_id");
|
|
55337
|
+
let name2Array = struct_conn.getColumn("ptnr2_label_atom_id");
|
|
55338
|
+
let resi2Array = struct_conn.getColumn("ptnr2_label_seq_id");
|
|
55363
55339
|
|
|
55364
55340
|
let connSize = struct_conn.rowCount;
|
|
55365
55341
|
for (let i = 0; i < connSize; ++i) {
|
|
55366
|
-
let conn_type_id = conn_type_idArray
|
|
55342
|
+
let conn_type_id = conn_type_idArray.getString(i);
|
|
55367
55343
|
|
|
55368
|
-
let chain1 = chain1Array
|
|
55369
|
-
let name1 = name1Array
|
|
55370
|
-
let resi1 = resi1Array
|
|
55344
|
+
let chain1 = chain1Array.getString(i);
|
|
55345
|
+
let name1 = name1Array.getString(i);
|
|
55346
|
+
let resi1 = resi1Array.getString(i);
|
|
55371
55347
|
let id1 = chain1 + "_" + resi1 + "_" + name1;
|
|
55372
55348
|
|
|
55373
|
-
let chain2 = chain2Array
|
|
55374
|
-
let name2 = name2Array
|
|
55375
|
-
let resi2 = resi2Array
|
|
55349
|
+
let chain2 = chain2Array.getString(i);
|
|
55350
|
+
let name2 = name2Array.getString(i);
|
|
55351
|
+
let resi2 = resi2Array.getString(i);
|
|
55376
55352
|
let id2 = chain2 + "_" + resi2 + "_" + name2;
|
|
55377
55353
|
|
|
55378
55354
|
// Verify that the linkage is covalent, as indicated by the conn_type_id attribute2
|
|
@@ -55413,40 +55389,40 @@ class BcifParser {
|
|
|
55413
55389
|
let atom_hetatmArray, resnArray, elemArray, nameArray, chainArray, resiArray, resiOriArray, altArray, bArray, xArray, yArray, zArray, autochainArray = [];
|
|
55414
55390
|
|
|
55415
55391
|
if(!bNoCoord) {
|
|
55416
|
-
atom_hetatmArray = atom_site.getColumn("group_PDB")
|
|
55417
|
-
resnArray = atom_site.getColumn("label_comp_id")
|
|
55418
|
-
elemArray = atom_site.getColumn("type_symbol")
|
|
55419
|
-
nameArray = atom_site.getColumn("label_atom_id")
|
|
55392
|
+
atom_hetatmArray = atom_site.getColumn("group_PDB");
|
|
55393
|
+
resnArray = atom_site.getColumn("label_comp_id");
|
|
55394
|
+
elemArray = atom_site.getColumn("type_symbol");
|
|
55395
|
+
nameArray = atom_site.getColumn("label_atom_id");
|
|
55420
55396
|
|
|
55421
|
-
chainArray = atom_site.getColumn("auth_asym_id")
|
|
55397
|
+
chainArray = atom_site.getColumn("auth_asym_id");
|
|
55422
55398
|
|
|
55423
|
-
resiArray = atom_site.getColumn("label_seq_id")
|
|
55424
|
-
resiOriArray = atom_site.getColumn("auth_seq_id")
|
|
55425
|
-
altArray = atom_site.getColumn("label_alt_id")
|
|
55399
|
+
resiArray = atom_site.getColumn("label_seq_id");
|
|
55400
|
+
resiOriArray = atom_site.getColumn("auth_seq_id");
|
|
55401
|
+
altArray = atom_site.getColumn("label_alt_id");
|
|
55426
55402
|
|
|
55427
|
-
bArray = atom_site.getColumn("B_iso_or_equiv")
|
|
55403
|
+
bArray = atom_site.getColumn("B_iso_or_equiv");
|
|
55428
55404
|
|
|
55429
|
-
xArray = atom_site.getColumn("Cartn_x")
|
|
55430
|
-
yArray = atom_site.getColumn("Cartn_y")
|
|
55431
|
-
zArray = atom_site.getColumn("Cartn_z")
|
|
55405
|
+
xArray = atom_site.getColumn("Cartn_x");
|
|
55406
|
+
yArray = atom_site.getColumn("Cartn_y");
|
|
55407
|
+
zArray = atom_site.getColumn("Cartn_z");
|
|
55432
55408
|
|
|
55433
|
-
autochainArray = atom_site.getColumn("label_asym_id")
|
|
55409
|
+
autochainArray = atom_site.getColumn("label_asym_id");
|
|
55434
55410
|
|
|
55435
55411
|
// get the bond info
|
|
55436
55412
|
let ligSeqHash = {}, prevAutochain = '';
|
|
55437
55413
|
for (let i = 0; i < atomSize; ++i) {
|
|
55438
|
-
let atom_hetatm = atom_hetatmArray
|
|
55439
|
-
let resn = resnArray
|
|
55440
|
-
let elem = elemArray
|
|
55441
|
-
let name = nameArray
|
|
55414
|
+
let atom_hetatm = atom_hetatmArray.getString(i);
|
|
55415
|
+
let resn = resnArray.getString(i);
|
|
55416
|
+
let elem = elemArray.getString(i);
|
|
55417
|
+
let name = nameArray.getString(i);
|
|
55442
55418
|
// use the chain name from author, and use seq id from standardized seq id
|
|
55443
55419
|
//let chain = atom_site.getColumn("label_asym_id").getString(i);
|
|
55444
|
-
let chain = chainArray
|
|
55445
|
-
let resi = resiArray
|
|
55446
|
-
let oriResi = resiOriArray
|
|
55447
|
-
let alt = altArray
|
|
55420
|
+
let chain = chainArray.getString(i);
|
|
55421
|
+
let resi = resiArray.getString(i);
|
|
55422
|
+
let oriResi = resiOriArray.getString(i);
|
|
55423
|
+
let alt = altArray.getString(i);
|
|
55448
55424
|
|
|
55449
|
-
let autochain = autochainArray
|
|
55425
|
+
let autochain = autochainArray.getString(i);
|
|
55450
55426
|
|
|
55451
55427
|
resi = oriResi;
|
|
55452
55428
|
|
|
@@ -55517,9 +55493,9 @@ class BcifParser {
|
|
|
55517
55493
|
}
|
|
55518
55494
|
}
|
|
55519
55495
|
|
|
55520
|
-
let x = xArray
|
|
55521
|
-
let y = yArray
|
|
55522
|
-
let z = zArray
|
|
55496
|
+
let x = xArray.getFloat(i);
|
|
55497
|
+
let y = yArray.getFloat(i);
|
|
55498
|
+
let z = zArray.getFloat(i);
|
|
55523
55499
|
|
|
55524
55500
|
let id = serial.toString();
|
|
55525
55501
|
|
|
@@ -55615,18 +55591,18 @@ class BcifParser {
|
|
|
55615
55591
|
}
|
|
55616
55592
|
|
|
55617
55593
|
for (let i = 0; i < atomSize; ++i) {
|
|
55618
|
-
let atom_hetatm = atom_hetatmArray
|
|
55619
|
-
let resn = resnArray
|
|
55620
|
-
let elem = elemArray
|
|
55621
|
-
let name = nameArray
|
|
55594
|
+
let atom_hetatm = atom_hetatmArray.getString(i);
|
|
55595
|
+
let resn = resnArray.getString(i);
|
|
55596
|
+
let elem = elemArray.getString(i);
|
|
55597
|
+
let name = nameArray.getString(i);
|
|
55622
55598
|
// use the chain name from author, and use seq id from standardized seq id
|
|
55623
55599
|
//let chain = atom_site.getColumn("label_asym_id").getString(i);
|
|
55624
|
-
let chain = chainArray
|
|
55625
|
-
let resi = resiArray
|
|
55626
|
-
let oriResi = resiOriArray
|
|
55627
|
-
let alt = altArray
|
|
55600
|
+
let chain = chainArray.getString(i);
|
|
55601
|
+
let resi = resiArray.getString(i);
|
|
55602
|
+
let oriResi = resiOriArray.getString(i);
|
|
55603
|
+
let alt = altArray.getString(i);
|
|
55628
55604
|
|
|
55629
|
-
let autochain = autochainArray
|
|
55605
|
+
let autochain = autochainArray.getString(i);
|
|
55630
55606
|
|
|
55631
55607
|
resi = oriResi;
|
|
55632
55608
|
|
|
@@ -55674,11 +55650,11 @@ class BcifParser {
|
|
|
55674
55650
|
// }
|
|
55675
55651
|
}
|
|
55676
55652
|
|
|
55677
|
-
let b = bArray
|
|
55653
|
+
let b = bArray.getString(i);
|
|
55678
55654
|
|
|
55679
|
-
let x = xArray
|
|
55680
|
-
let y = yArray
|
|
55681
|
-
let z = zArray
|
|
55655
|
+
let x = xArray.getFloat(i);
|
|
55656
|
+
let y = yArray.getFloat(i);
|
|
55657
|
+
let z = zArray.getFloat(i);
|
|
55682
55658
|
//int serial = parseInt(atom_site(i, "id"));
|
|
55683
55659
|
|
|
55684
55660
|
//let id = chain + "_" + resi + "_" + name;
|
|
@@ -55766,19 +55742,19 @@ class BcifParser {
|
|
|
55766
55742
|
if(block.getCategory("_pdbx_poly_seq_scheme")) {
|
|
55767
55743
|
let poly_seq_scheme = block.getCategory("_pdbx_poly_seq_scheme");
|
|
55768
55744
|
|
|
55769
|
-
let resiArray = poly_seq_scheme.getColumn("seq_id")
|
|
55770
|
-
let oriResiArray = poly_seq_scheme.getColumn("pdb_seq_num")
|
|
55771
|
-
let resnArray = poly_seq_scheme.getColumn("mon_id")
|
|
55772
|
-
let chainArray = poly_seq_scheme.getColumn("pdb_strand_id")
|
|
55745
|
+
let resiArray = poly_seq_scheme.getColumn("seq_id");
|
|
55746
|
+
let oriResiArray = poly_seq_scheme.getColumn("pdb_seq_num");
|
|
55747
|
+
let resnArray = poly_seq_scheme.getColumn("mon_id");
|
|
55748
|
+
let chainArray = poly_seq_scheme.getColumn("pdb_strand_id");
|
|
55773
55749
|
|
|
55774
55750
|
let seqSize = poly_seq_scheme.rowCount;
|
|
55775
55751
|
let prevChain = "";
|
|
55776
55752
|
let seq = "";
|
|
55777
55753
|
for (let i = 0; i < seqSize; ++i) {
|
|
55778
|
-
resiArray
|
|
55779
|
-
let oriResi = oriResiArray
|
|
55780
|
-
let resn = resnArray
|
|
55781
|
-
let chain = chainArray
|
|
55754
|
+
resiArray.getString(i);
|
|
55755
|
+
let oriResi = oriResiArray.getString(i);
|
|
55756
|
+
let resn = resnArray.getString(i);
|
|
55757
|
+
let chain = chainArray.getString(i);
|
|
55782
55758
|
|
|
55783
55759
|
if(chain != prevChain) {
|
|
55784
55760
|
if(i == 0) {
|
|
@@ -56207,19 +56183,16 @@ class OpmParser {
|
|
|
56207
56183
|
if(type === 'mmtf') {
|
|
56208
56184
|
await ic.bcifParserCls.parseBcifData(data, pdbid, bFull);
|
|
56209
56185
|
}
|
|
56210
|
-
else if(type === 'bcif') {
|
|
56211
|
-
await ic.bcifParserCls.parseBcifData(data, pdbid, bFull);
|
|
56212
|
-
}
|
|
56213
56186
|
else
|
|
56214
56187
|
*/
|
|
56215
56188
|
|
|
56216
56189
|
if(type === 'mmcif' || type === 'bcif') {
|
|
56217
|
-
if(type === 'mmcif') {
|
|
56218
|
-
|
|
56219
|
-
}
|
|
56220
|
-
else if(type === 'bcif') {
|
|
56190
|
+
// if(type === 'mmcif') {
|
|
56191
|
+
// ic.loadAtomDataCls.loadAtomDataIn(data, data.mmcif, 'mmcifid', undefined, undefined);
|
|
56192
|
+
// }
|
|
56193
|
+
// else if(type === 'bcif') {
|
|
56221
56194
|
ic.loadCIFCls.loadCIF(data, pdbid, bText);
|
|
56222
|
-
}
|
|
56195
|
+
// }
|
|
56223
56196
|
|
|
56224
56197
|
if(ic.emd !== undefined) {
|
|
56225
56198
|
$("#" + ic.pre + "mapWrapper1").hide();
|
|
@@ -56235,7 +56208,7 @@ class OpmParser {
|
|
|
56235
56208
|
if(Object.keys(ic.structures).length == 1) {
|
|
56236
56209
|
$("#" + ic.pre + "alternateWrapper").hide();
|
|
56237
56210
|
}
|
|
56238
|
-
|
|
56211
|
+
/*
|
|
56239
56212
|
// load assembly info
|
|
56240
56213
|
if(type === 'mmcif') {
|
|
56241
56214
|
let assembly =(data.assembly !== undefined) ? data.assembly : [];
|
|
@@ -56247,7 +56220,7 @@ class OpmParser {
|
|
|
56247
56220
|
}
|
|
56248
56221
|
}
|
|
56249
56222
|
}
|
|
56250
|
-
|
|
56223
|
+
*/
|
|
56251
56224
|
if(ic.biomtMatrices !== undefined && ic.biomtMatrices.length > 1) {
|
|
56252
56225
|
$("#" + ic.pre + "assemblyWrapper").show();
|
|
56253
56226
|
|
|
@@ -56369,7 +56342,6 @@ class PdbParser {
|
|
|
56369
56342
|
await this.loadPdbData(data, id, undefined, bAppend);
|
|
56370
56343
|
}
|
|
56371
56344
|
else if(type === 'mmcif') {
|
|
56372
|
-
/*
|
|
56373
56345
|
// let url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
56374
56346
|
// let dataObj = {'mmciffile': data};
|
|
56375
56347
|
// let data2 = await me.getAjaxPostPromise(url, dataObj, true);
|
|
@@ -56381,12 +56353,6 @@ class PdbParser {
|
|
|
56381
56353
|
|
|
56382
56354
|
// await ic.mmcifParserCls.loadMmcifData(bcifJson, undefined);
|
|
56383
56355
|
await ic.opmParserCls.loadOpmData(data, undefined, undefined, 'mmcif', undefined, bText);
|
|
56384
|
-
*/
|
|
56385
|
-
|
|
56386
|
-
let url = me.htmlCls.baseUrl + "mmcifparser/mmcifparser.cgi";
|
|
56387
|
-
let dataObj = {'mmciffile': data};
|
|
56388
|
-
let data2 = await me.getAjaxPostPromise(url, dataObj, true);
|
|
56389
|
-
await ic.mmcifParserCls.loadMmcifData(data2, undefined);
|
|
56390
56356
|
}
|
|
56391
56357
|
else if(type === 'mol2') {
|
|
56392
56358
|
await ic.mol2ParserCls.loadMol2Data(data);
|
|
@@ -62733,8 +62699,6 @@ class LoadCIF {
|
|
|
62733
62699
|
this.icn3d = icn3d;
|
|
62734
62700
|
}
|
|
62735
62701
|
|
|
62736
|
-
// For text mmCIF file, CIFTools library does not support atom_site.getColumn("Cartn_x").data,
|
|
62737
|
-
// but just support atom_site.getColumn("Cartn_x").getFloat(i). So do not use "bText = true" for now.
|
|
62738
62702
|
loadCIF(bcifData, bcifid, bText, bAppend) { let ic = this.icn3d, me = ic.icn3dui;
|
|
62739
62703
|
let hAtoms = {};
|
|
62740
62704
|
|
|
@@ -62841,22 +62805,22 @@ class LoadCIF {
|
|
|
62841
62805
|
// Retrieve the table corresponding to the struct_conf category, which delineates mainly helix
|
|
62842
62806
|
let struct_conf = block.getCategory("_struct_conf");
|
|
62843
62807
|
|
|
62844
|
-
let conf_type_idArray = struct_conf.getColumn("conf_type_id")
|
|
62808
|
+
let conf_type_idArray = struct_conf.getColumn("conf_type_id");
|
|
62845
62809
|
|
|
62846
|
-
let chain1Array = struct_conf.getColumn("beg_auth_asym_id")
|
|
62847
|
-
let resi1Array = struct_conf.getColumn("beg_label_seq_id")
|
|
62810
|
+
let chain1Array = struct_conf.getColumn("beg_auth_asym_id");
|
|
62811
|
+
let resi1Array = struct_conf.getColumn("beg_label_seq_id");
|
|
62848
62812
|
|
|
62849
|
-
struct_conf.getColumn("end_auth_asym_id")
|
|
62850
|
-
let resi2Array = struct_conf.getColumn("end_label_seq_id")
|
|
62813
|
+
struct_conf.getColumn("end_auth_asym_id");
|
|
62814
|
+
let resi2Array = struct_conf.getColumn("end_label_seq_id");
|
|
62851
62815
|
|
|
62852
62816
|
// Iterate through every row in the struct_conf category table, where each row delineates an interatomic connection
|
|
62853
62817
|
let confSize = struct_conf.rowCount;
|
|
62854
62818
|
for (let i = 0; i < confSize; ++i) {
|
|
62855
|
-
let conf_type_id = conf_type_idArray
|
|
62819
|
+
let conf_type_id = conf_type_idArray.getString(i);
|
|
62856
62820
|
|
|
62857
|
-
let startChain = chain1Array
|
|
62858
|
-
let startResi = parseInt(resi1Array
|
|
62859
|
-
let endResi = parseInt(resi2Array
|
|
62821
|
+
let startChain = chain1Array.getString(i);
|
|
62822
|
+
let startResi = parseInt(resi1Array.getString(i));
|
|
62823
|
+
let endResi = parseInt(resi2Array.getString(i));
|
|
62860
62824
|
|
|
62861
62825
|
if(conf_type_id.substr(0, 4) == "HELX") {
|
|
62862
62826
|
for(let j = parseInt(startResi); j <= parseInt(endResi); ++j) {
|
|
@@ -62885,18 +62849,18 @@ class LoadCIF {
|
|
|
62885
62849
|
// Retrieve the table corresponding to the struct_sheet_range category, which delineates mainly beta sheet
|
|
62886
62850
|
let struct_sheet_range = block.getCategory("_struct_sheet_range");
|
|
62887
62851
|
|
|
62888
|
-
let chain1Array = struct_sheet_range.getColumn("beg_auth_asym_id")
|
|
62889
|
-
let resi1Array = struct_sheet_range.getColumn("beg_label_seq_id")
|
|
62852
|
+
let chain1Array = struct_sheet_range.getColumn("beg_auth_asym_id");
|
|
62853
|
+
let resi1Array = struct_sheet_range.getColumn("beg_label_seq_id");
|
|
62890
62854
|
|
|
62891
|
-
struct_sheet_range.getColumn("end_auth_asym_id")
|
|
62892
|
-
let resi2Array = struct_sheet_range.getColumn("end_label_seq_id")
|
|
62855
|
+
struct_sheet_range.getColumn("end_auth_asym_id");
|
|
62856
|
+
let resi2Array = struct_sheet_range.getColumn("end_label_seq_id");
|
|
62893
62857
|
|
|
62894
62858
|
// Iterate through every row in the struct_sheet_range category table, where each row delineates an interatomic connection
|
|
62895
62859
|
let sheetSize = struct_sheet_range.rowCount;
|
|
62896
62860
|
for (let i = 0; i < sheetSize; ++i) {
|
|
62897
|
-
let startChain = chain1Array
|
|
62898
|
-
let startResi = parseInt(resi1Array
|
|
62899
|
-
let endResi = parseInt(resi2Array
|
|
62861
|
+
let startChain = chain1Array.getString(i);
|
|
62862
|
+
let startResi = parseInt(resi1Array.getString(i));
|
|
62863
|
+
let endResi = parseInt(resi2Array.getString(i));
|
|
62900
62864
|
|
|
62901
62865
|
for(let j = startResi; j <= endResi; ++j) {
|
|
62902
62866
|
let resid = structure + "_" + startChain + "_" + j;
|
|
@@ -62916,28 +62880,28 @@ class LoadCIF {
|
|
|
62916
62880
|
// Retrieve the table corresponding to the struct_conn category, which delineates connections1
|
|
62917
62881
|
let struct_conn = block.getCategory("_struct_conn");
|
|
62918
62882
|
|
|
62919
|
-
let conn_type_idArray = struct_conn.getColumn("conn_type_id")
|
|
62883
|
+
let conn_type_idArray = struct_conn.getColumn("conn_type_id");
|
|
62920
62884
|
|
|
62921
|
-
let chain1Array = struct_conn.getColumn("ptnr1_auth_asym_id")
|
|
62922
|
-
let name1Array = struct_conn.getColumn("ptnr1_label_atom_id")
|
|
62923
|
-
let resi1Array = struct_conn.getColumn("ptnr1_label_seq_id")
|
|
62885
|
+
let chain1Array = struct_conn.getColumn("ptnr1_auth_asym_id");
|
|
62886
|
+
let name1Array = struct_conn.getColumn("ptnr1_label_atom_id");
|
|
62887
|
+
let resi1Array = struct_conn.getColumn("ptnr1_label_seq_id");
|
|
62924
62888
|
|
|
62925
|
-
let chain2Array = struct_conn.getColumn("ptnr2_auth_asym_id")
|
|
62926
|
-
let name2Array = struct_conn.getColumn("ptnr2_label_atom_id")
|
|
62927
|
-
let resi2Array = struct_conn.getColumn("ptnr2_label_seq_id")
|
|
62889
|
+
let chain2Array = struct_conn.getColumn("ptnr2_auth_asym_id");
|
|
62890
|
+
let name2Array = struct_conn.getColumn("ptnr2_label_atom_id");
|
|
62891
|
+
let resi2Array = struct_conn.getColumn("ptnr2_label_seq_id");
|
|
62928
62892
|
|
|
62929
62893
|
let connSize = struct_conn.rowCount;
|
|
62930
62894
|
for (let i = 0; i < connSize; ++i) {
|
|
62931
|
-
let conn_type_id = conn_type_idArray
|
|
62895
|
+
let conn_type_id = conn_type_idArray.getString(i);
|
|
62932
62896
|
|
|
62933
|
-
let chain1 = chain1Array
|
|
62934
|
-
name1Array
|
|
62935
|
-
let resi1 = resi1Array
|
|
62897
|
+
let chain1 = chain1Array.getString(i);
|
|
62898
|
+
name1Array.getString(i);
|
|
62899
|
+
let resi1 = resi1Array.getString(i);
|
|
62936
62900
|
let id1 = structure + '_' + chain1 + "_" + resi1;
|
|
62937
62901
|
|
|
62938
|
-
let chain2 = chain2Array
|
|
62939
|
-
name2Array
|
|
62940
|
-
let resi2 = resi2Array
|
|
62902
|
+
let chain2 = chain2Array.getString(i);
|
|
62903
|
+
name2Array.getString(i);
|
|
62904
|
+
let resi2 = resi2Array.getString(i);
|
|
62941
62905
|
let id2 = structure + '_' + chain2 + "_" + resi2;
|
|
62942
62906
|
|
|
62943
62907
|
// Verify that the linkage is covalent, as indicated by the conn_type_id attribute2
|
|
@@ -62969,31 +62933,31 @@ class LoadCIF {
|
|
|
62969
62933
|
// Retrieve the table corresponding to the struct_oper_list category, which delineates assembly
|
|
62970
62934
|
let struct_oper_list = block.getCategory("_pdbx_struct_oper_list");
|
|
62971
62935
|
|
|
62972
|
-
let struct_oper_idArray = struct_oper_list.getColumn("id")
|
|
62973
|
-
let m11Array = struct_oper_list.getColumn("matrix[1][1]")
|
|
62974
|
-
let m12Array = struct_oper_list.getColumn("matrix[1][2]")
|
|
62975
|
-
let m13Array = struct_oper_list.getColumn("matrix[1][3]")
|
|
62976
|
-
let m14Array = struct_oper_list.getColumn("vector[1]")
|
|
62936
|
+
let struct_oper_idArray = struct_oper_list.getColumn("id");
|
|
62937
|
+
let m11Array = struct_oper_list.getColumn("matrix[1][1]");
|
|
62938
|
+
let m12Array = struct_oper_list.getColumn("matrix[1][2]");
|
|
62939
|
+
let m13Array = struct_oper_list.getColumn("matrix[1][3]");
|
|
62940
|
+
let m14Array = struct_oper_list.getColumn("vector[1]");
|
|
62977
62941
|
|
|
62978
|
-
let m21Array = struct_oper_list.getColumn("matrix[2][1]")
|
|
62979
|
-
let m22Array = struct_oper_list.getColumn("matrix[2][2]")
|
|
62980
|
-
let m23Array = struct_oper_list.getColumn("matrix[2][3]")
|
|
62981
|
-
let m24Array = struct_oper_list.getColumn("vector[2]")
|
|
62942
|
+
let m21Array = struct_oper_list.getColumn("matrix[2][1]");
|
|
62943
|
+
let m22Array = struct_oper_list.getColumn("matrix[2][2]");
|
|
62944
|
+
let m23Array = struct_oper_list.getColumn("matrix[2][3]");
|
|
62945
|
+
let m24Array = struct_oper_list.getColumn("vector[2]");
|
|
62982
62946
|
|
|
62983
|
-
let m31Array = struct_oper_list.getColumn("matrix[3][1]")
|
|
62984
|
-
let m32Array = struct_oper_list.getColumn("matrix[3][2]")
|
|
62985
|
-
let m33Array = struct_oper_list.getColumn("matrix[3][3]")
|
|
62986
|
-
let m34Array = struct_oper_list.getColumn("vector[3]")
|
|
62947
|
+
let m31Array = struct_oper_list.getColumn("matrix[3][1]");
|
|
62948
|
+
let m32Array = struct_oper_list.getColumn("matrix[3][2]");
|
|
62949
|
+
let m33Array = struct_oper_list.getColumn("matrix[3][3]");
|
|
62950
|
+
let m34Array = struct_oper_list.getColumn("vector[3]");
|
|
62987
62951
|
|
|
62988
62952
|
let assemblySize = struct_oper_list.rowCount;
|
|
62989
62953
|
for (let i = 0; i < assemblySize; ++i) {
|
|
62990
|
-
let struct_oper_id = struct_oper_idArray
|
|
62954
|
+
let struct_oper_id = struct_oper_idArray.getString(i);
|
|
62991
62955
|
if(struct_oper_id == "X0") continue;
|
|
62992
62956
|
|
|
62993
62957
|
if (ic.biomtMatrices[i] == undefined) ic.biomtMatrices[i] = new THREE.Matrix4().identity();
|
|
62994
|
-
ic.biomtMatrices[i].set(m11Array
|
|
62995
|
-
m21Array
|
|
62996
|
-
m31Array
|
|
62958
|
+
ic.biomtMatrices[i].set(m11Array.getString(i), m12Array.getString(i), m13Array.getString(i), m14Array.getString(i),
|
|
62959
|
+
m21Array.getString(i), m22Array.getString(i), m23Array.getString(i), m24Array.getString(i),
|
|
62960
|
+
m31Array.getString(i), m32Array.getString(i), m33Array.getString(i), m34Array.getString(i),
|
|
62997
62961
|
0, 0, 0, 1);
|
|
62998
62962
|
}
|
|
62999
62963
|
|
|
@@ -63036,41 +63000,42 @@ class LoadCIF {
|
|
|
63036
63000
|
ic.opts['nucleotides'] = 'o3 trace'; //nucleotide cartoon, o3 trace, schematic, lines, stick,
|
|
63037
63001
|
}
|
|
63038
63002
|
|
|
63039
|
-
let atom_hetatmArray = atom_site.getColumn("group_PDB")
|
|
63040
|
-
let resnArray = atom_site.getColumn("label_comp_id")
|
|
63041
|
-
let elemArray = atom_site.getColumn("type_symbol")
|
|
63042
|
-
let nameArray = atom_site.getColumn("label_atom_id")
|
|
63043
|
-
|
|
63044
|
-
let chainArray = atom_site.getColumn("auth_asym_id")
|
|
63045
|
-
|
|
63046
|
-
let resiArray = atom_site.getColumn("label_seq_id")
|
|
63047
|
-
let resiOriArray = atom_site.getColumn("auth_seq_id")
|
|
63048
|
-
let altArray = atom_site.getColumn("label_alt_id")
|
|
63049
|
-
|
|
63050
|
-
let bArray = atom_site.getColumn("B_iso_or_equiv")
|
|
63051
|
-
|
|
63052
|
-
let xArray = atom_site.getColumn("Cartn_x")
|
|
63053
|
-
let yArray = atom_site.getColumn("Cartn_y")
|
|
63054
|
-
let zArray = atom_site.getColumn("Cartn_z")
|
|
63055
|
-
|
|
63056
|
-
let autochainArray = atom_site.getColumn("label_asym_id")
|
|
63003
|
+
let atom_hetatmArray = atom_site.getColumn("group_PDB");
|
|
63004
|
+
let resnArray = atom_site.getColumn("label_comp_id");
|
|
63005
|
+
let elemArray = atom_site.getColumn("type_symbol");
|
|
63006
|
+
let nameArray = atom_site.getColumn("label_atom_id");
|
|
63007
|
+
|
|
63008
|
+
let chainArray = atom_site.getColumn("auth_asym_id");
|
|
63009
|
+
|
|
63010
|
+
let resiArray = atom_site.getColumn("label_seq_id");
|
|
63011
|
+
let resiOriArray = atom_site.getColumn("auth_seq_id");
|
|
63012
|
+
let altArray = atom_site.getColumn("label_alt_id");
|
|
63013
|
+
|
|
63014
|
+
let bArray = atom_site.getColumn("B_iso_or_equiv");
|
|
63015
|
+
|
|
63016
|
+
let xArray = atom_site.getColumn("Cartn_x");
|
|
63017
|
+
let yArray = atom_site.getColumn("Cartn_y");
|
|
63018
|
+
let zArray = atom_site.getColumn("Cartn_z");
|
|
63019
|
+
|
|
63020
|
+
let autochainArray = atom_site.getColumn("label_asym_id");
|
|
63057
63021
|
|
|
63058
63022
|
// get the bond info
|
|
63059
63023
|
let ligSeqHash = {}, prevAutochain = '';
|
|
63060
63024
|
let prevResn;
|
|
63061
63025
|
let sChain = {};
|
|
63062
63026
|
for (let i = 0; i < atomSize; ++i) {
|
|
63063
|
-
let atom_hetatm = atom_hetatmArray
|
|
63064
|
-
let resn = resnArray
|
|
63065
|
-
let elem = elemArray
|
|
63066
|
-
let atom = nameArray
|
|
63067
|
-
let chain = chainArray
|
|
63068
|
-
let resi = resiArray
|
|
63069
|
-
let oriResi = resiOriArray
|
|
63070
|
-
let alt = altArray
|
|
63071
|
-
let bFactor = bArray
|
|
63072
|
-
|
|
63073
|
-
let autochain = autochainArray
|
|
63027
|
+
let atom_hetatm = atom_hetatmArray.getString(i);
|
|
63028
|
+
let resn = resnArray.getString(i);
|
|
63029
|
+
let elem = elemArray.getString(i);
|
|
63030
|
+
let atom = nameArray.getString(i);
|
|
63031
|
+
let chain = chainArray.getString(i);
|
|
63032
|
+
let resi = resiArray.getString(i);
|
|
63033
|
+
let oriResi = resiOriArray.getString(i);
|
|
63034
|
+
let alt = altArray.getString(i);
|
|
63035
|
+
let bFactor = bArray.getString(i);
|
|
63036
|
+
|
|
63037
|
+
let autochain = autochainArray.getString(i);
|
|
63038
|
+
|
|
63074
63039
|
|
|
63075
63040
|
resi = oriResi;
|
|
63076
63041
|
|
|
@@ -63173,9 +63138,9 @@ class LoadCIF {
|
|
|
63173
63138
|
|
|
63174
63139
|
//let chain_resi = chain + "_" + resi;
|
|
63175
63140
|
|
|
63176
|
-
let x = xArray
|
|
63177
|
-
let y = yArray
|
|
63178
|
-
let z = zArray
|
|
63141
|
+
let x = xArray.getFloat(i);
|
|
63142
|
+
let y = yArray.getFloat(i);
|
|
63143
|
+
let z = zArray.getFloat(i);
|
|
63179
63144
|
let coord = new THREE.Vector3(x, y, z);
|
|
63180
63145
|
|
|
63181
63146
|
let atomDetails = {
|
|
@@ -63335,19 +63300,19 @@ class LoadCIF {
|
|
|
63335
63300
|
if(block.getCategory("_pdbx_poly_seq_scheme")) {
|
|
63336
63301
|
let poly_seq_scheme = block.getCategory("_pdbx_poly_seq_scheme");
|
|
63337
63302
|
|
|
63338
|
-
let resiArray = poly_seq_scheme.getColumn("seq_id")
|
|
63339
|
-
let oriResiArray = poly_seq_scheme.getColumn("pdb_seq_num")
|
|
63340
|
-
let resnArray = poly_seq_scheme.getColumn("mon_id")
|
|
63341
|
-
let chainArray = poly_seq_scheme.getColumn("pdb_strand_id")
|
|
63303
|
+
let resiArray = poly_seq_scheme.getColumn("seq_id");
|
|
63304
|
+
let oriResiArray = poly_seq_scheme.getColumn("pdb_seq_num");
|
|
63305
|
+
let resnArray = poly_seq_scheme.getColumn("mon_id");
|
|
63306
|
+
let chainArray = poly_seq_scheme.getColumn("pdb_strand_id");
|
|
63342
63307
|
|
|
63343
63308
|
let seqSize = poly_seq_scheme.rowCount;
|
|
63344
63309
|
let prevChain = "";
|
|
63345
63310
|
let seqArray = [];
|
|
63346
63311
|
for (let i = 0; i < seqSize; ++i) {
|
|
63347
|
-
resiArray
|
|
63348
|
-
let oriResi = oriResiArray
|
|
63349
|
-
let resn = resnArray
|
|
63350
|
-
let chain = chainArray
|
|
63312
|
+
resiArray.getString(i);
|
|
63313
|
+
let oriResi = oriResiArray.getString(i);
|
|
63314
|
+
let resn = resnArray.getString(i);
|
|
63315
|
+
let chain = chainArray.getString(i);
|
|
63351
63316
|
|
|
63352
63317
|
if(chain != prevChain && i > 0) {
|
|
63353
63318
|
mChainSeq[prevChain] = seqArray;
|
|
@@ -80293,7 +80258,7 @@ class iCn3DUI {
|
|
|
80293
80258
|
//even when multiple iCn3D viewers are shown together.
|
|
80294
80259
|
this.pre = this.cfg.divid + "_";
|
|
80295
80260
|
|
|
80296
|
-
this.REVISION = '3.31.
|
|
80261
|
+
this.REVISION = '3.31.1';
|
|
80297
80262
|
|
|
80298
80263
|
// In nodejs, iCn3D defines "window = {navigator: {}}"
|
|
80299
80264
|
this.bNode = (Object.keys(window).length < 2) ? true : false;
|