drugflow-molstar 0.4.1 → 0.4.2

package/lib/drugflow-molstar-component-build-0.4.2.js

@@ -0,0 +1,2 @@
+/*! For license information please see drugflow-molstar-component-build-0.4.2.js.LICENSE.txt */
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package/lib/drugflow-molstar-component-build-0.4.2.js.LICENSE.txt

@@ -0,0 +1,24 @@
+/**
+ * @license
+ * Copyright (c) 2017 The Polymer Project Authors. All rights reserved.
+ * This code may only be used under the BSD style license found at
+ * http://polymer.github.io/LICENSE.txt
+ * The complete set of authors may be found at
+ * http://polymer.github.io/AUTHORS.txt
+ * The complete set of contributors may be found at
+ * http://polymer.github.io/CONTRIBUTORS.txt
+ * Code distributed by Google as part of the polymer project is also
+ * subject to an additional IP rights grant found at
+ * http://polymer.github.io/PATENTS.txt
+ */
+
+/**
+@license
+Copyright (c) 2019 The Polymer Project Authors. All rights reserved.
+This code may only be used under the BSD style license found at
+http://polymer.github.io/LICENSE.txt The complete set of authors may be found at
+http://polymer.github.io/AUTHORS.txt The complete set of contributors may be
+found at http://polymer.github.io/CONTRIBUTORS.txt Code distributed by Google as
+part of the polymer project is also subject to an additional IP rights grant
+found at http://polymer.github.io/PATENTS.txt
+*/

package/lib/index.js

@@ -2197,22 +2197,6 @@ class DrugflowMolstarPlugin {
             throw error;
         }
     }
-    /**
-     * 从原子名称中提取数字作为 atomId
-     * @param atomName - 原子名称，如 "O38", "NZ", "CA"
-     * @returns 提取的数字，如果没有数字则返回 null
-     * @private
-     */
-    extractAtomIdFromName(atomName) {
-        if (!atomName)
-            return null;
-        // 提取原子名称中的所有数字
-        const match = atomName.match(/\d+/);
-        if (match) {
-            return parseInt(match[0], 10);
-        }
-        return null;
-    }
     /**
      * 辅助方法：从 structure、unit、features 和 feature index 获取原子信息
      * @private
@@ -2256,8 +2240,15 @@ class DrugflowMolstarPlugin {
             const resId = structure_1.StructureProperties.residue.auth_seq_id(location);
             const resName = structure_1.StructureProperties.atom.label_comp_id(location);
             const atomName = structure_1.StructureProperties.atom.auth_atom_id(location);
-            // 从 atomName 中提取数字作为 atomId（如 "O38" -> 38）
-            const atomId = this.extractAtomIdFromName(atomName);
+            // 计算残基内部的原子序号（从0开始）
+            // 使用 model 的 residueAtomSegments 来获取残基的原子范围
+            const residueAtomSegments = unit.model.atomicHierarchy.residueAtomSegments;
+            // location.element 是全局元素ID，通过 residueAtomSegments.index 获取其残基索引
+            const residueIndex = residueAtomSegments.index[location.element];
+            // 获取该残基的起始元素ID
+            const residueStartElement = residueAtomSegments.offsets[residueIndex];
+            // 计算当前原子在残基中的位置（从0开始）
+            const atomId = location.element - residueStartElement;
             return {
                 chainId,
                 resId,

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "drugflow-molstar",
-  "version": "0.4.1",
+  "version": "0.4.2",
   "description": "Molstar implementation for DrugFlow",
   "main": "index.js",
   "scripts": {