MoleditPy 4.2.0__tar.gz → 4.2.1__tar.gz

{moleditpy-4.2.0 → moleditpy-4.2.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 4.2.0
+Version: 4.2.1
 Summary: A cross-platform, simple, and intuitive molecular structure editor built in Python. It allows 2D molecular drawing and 3D structure visualization. It supports exporting structure files for input to DFT calculation software.
 Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
 License:                     GNU GENERAL PUBLIC LICENSE

{moleditpy-4.2.0 → moleditpy-4.2.1}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
 [project]
 name = "MoleditPy"
 
-version = "4.2.0"
+version = "4.2.1"
 
 license = {file = "LICENSE"}
 

{moleditpy-4.2.0 → moleditpy-4.2.1}/src/MoleditPy.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 4.2.0
+Version: 4.2.1
 Summary: A cross-platform, simple, and intuitive molecular structure editor built in Python. It allows 2D molecular drawing and 3D structure visualization. It supports exporting structure files for input to DFT calculation software.
 Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
 License:                     GNU GENERAL PUBLIC LICENSE

{moleditpy-4.2.0 → moleditpy-4.2.1}/src/moleditpy/plugins/plugin_manager.py

@@ -485,12 +485,18 @@ class PluginManager:
         self, plugin_name: str, method_name: str, callback: Callable
     ) -> None:
         """Register a named 3D optimization method provided by a plugin."""
-        # Key by upper-case method name for consistency
-        self.optimization_methods[method_name.upper()] = {
+        method_key = method_name.upper()
+        self.optimization_methods[method_key] = {
             "plugin": plugin_name,
             "callback": callback,
             "label": method_name,
         }
+        if hasattr(self.main_window, "init_manager") and hasattr(
+            self.main_window.init_manager, "add_optimization_method"
+        ):
+            self.main_window.init_manager.add_optimization_method(
+                method_name, method_key
+            )
 
     def register_file_opener(
         self, plugin_name: str, extension: str, callback: Callable, priority: int = 0

{moleditpy-4.2.0 → moleditpy-4.2.1}/src/moleditpy/ui/compute_logic.py

@@ -178,20 +178,10 @@ class ComputeManager:
             return
 
         menu = QMenu(self.host)
-        opt_list = [
-            ("MMFF94s (RDKit)", "MMFF_RDKIT"),
-            ("MMFF94 (RDKit)", "MMFF94_RDKIT"),
-            ("UFF (RDKit)", "UFF_RDKIT"),
-            ("MMFF94s (Open Babel)", "MMFF94s_OBABEL"),
-            ("MMFF94 (Open Babel)", "MMFF94_OBABEL"),
-            ("UFF (Open Babel)", "UFF_OBABEL"),
-            ("GAFF (Open Babel)", "GAFF_OBABEL"),
-            ("Ghemical (Open Babel)", "GHEMICAL_OBABEL"),
-        ]
-        for label, key in opt_list:
+        for key, source_action in self.host.init_manager.opt3d_actions.items():
+            label = source_action.text().replace("&", "")
             a = QAction(label, self.host)
-            if key in self.host.init_manager.opt3d_actions:
-                a.setEnabled(self.host.init_manager.opt3d_actions[key].isEnabled())
+            a.setEnabled(source_action.isEnabled())
             a.triggered.connect(
                 lambda checked=False, k=key: self._trigger_optimize_with_temp_method(k)
             )

{moleditpy-4.2.0 → moleditpy-4.2.1}/src/moleditpy/ui/main_window_init.py

@@ -1648,7 +1648,7 @@ class MainInitManager:
             self.conv_actions[saved_conv].setChecked(True)
         self.settings["3d_conversion_mode"] = saved_conv
 
-        optimization_menu = settings_menu.addMenu("3D Optimization Settings")
+        self.optimization_menu = settings_menu.addMenu("3D Optimization Settings")
         opt_methods = [
             ("MMFF94s (RDKit)", "MMFF_RDKIT"),
             ("MMFF94 (RDKit)", "MMFF94_RDKIT"),
@@ -1660,8 +1660,8 @@ class MainInitManager:
             ("Ghemical (Open Babel)", "GHEMICAL_OBABEL"),
         ]
         self.opt3d_method_labels = {key.upper(): label for (label, key) in opt_methods}
-        opt_group = QActionGroup(self.host)
-        opt_group.setExclusive(True)
+        self.opt_group = QActionGroup(self.host)
+        self.opt_group.setExclusive(True)
         self.opt3d_actions = {}
         for label, key in opt_methods:
             action = QAction(label, self.host)
@@ -1672,11 +1672,11 @@ class MainInitManager:
                 lambda checked,
                 m=key: self.host.compute_manager.set_optimization_method(m)
             )
-            optimization_menu.addAction(action)
-            opt_group.addAction(action)
+            self.optimization_menu.addAction(action)
+            self.opt_group.addAction(action)
             self.opt3d_actions[key] = action
 
-        optimization_menu.addSeparator()
+        self.opt3d_separator = self.optimization_menu.addSeparator()
         self.host.intermolecular_rdkit_action = QAction(
             "Consider Intermolecular Interaction for RDKit", self.host
         )
@@ -1687,7 +1687,7 @@ class MainInitManager:
         self.host.intermolecular_rdkit_action.triggered.connect(
             self.host.compute_manager.toggle_intermolecular_interaction_rdkit
         )
-        optimization_menu.addAction(self.host.intermolecular_rdkit_action)
+        self.optimization_menu.addAction(self.host.intermolecular_rdkit_action)
 
         saved_opt = (self.settings.get("optimization_method") or "MMFF_RDKIT").upper()
         if (
@@ -1705,6 +1705,24 @@ class MainInitManager:
         reset_settings_action.triggered.connect(self.reset_all_settings_menu)
         settings_menu.addAction(reset_settings_action)
 
+    def add_optimization_method(self, label: str, key: str) -> None:
+        """Dynamically add an optimization method to the menu."""
+        key_upper = key.upper()
+        if key_upper in self.opt3d_actions:
+            return
+
+        self.opt3d_method_labels[key_upper] = label
+        action = QAction(label, self.host)
+        action.setCheckable(True)
+        action.triggered.connect(
+            lambda checked,
+            m=key_upper: self.host.compute_manager.set_optimization_method(m)
+        )
+
+        self.optimization_menu.insertAction(self.opt3d_separator, action)
+        self.opt_group.addAction(action)
+        self.opt3d_actions[key_upper] = action
+
     def _init_help_menu(self, menu_bar: Any) -> None:
         """Initialize the Help menu."""
         help_menu = menu_bar.addMenu("&Help")

{moleditpy-4.2.0 → moleditpy-4.2.1}/src/moleditpy/ui/plugin_menu_manager.py

@@ -81,6 +81,7 @@ class PluginMenuManager:
         self.integrate_plugin_export_actions()
         self.integrate_plugin_file_openers()
         self.integrate_plugin_analysis_tools()
+        self.integrate_plugin_optimization_methods()
 
     def rebuild_plugin_menus(self) -> None:
         """Fully rebuild all plugin-managed UI after an install/uninstall.
@@ -120,6 +121,7 @@ class PluginMenuManager:
             (self.integrate_plugin_file_openers, "file openers"),
             (self.integrate_plugin_analysis_tools, "analysis tools"),
             (self.update_style_menu_with_plugins, "style menu"),
+            (self.integrate_plugin_optimization_methods, "optimization methods"),
         ]:
             try:
                 method()
@@ -366,6 +368,16 @@ class PluginMenuManager:
                 a.setData(PLUGIN_ACTION_TAG)
                 menu.addAction(a)
 
+    def integrate_plugin_optimization_methods(self) -> None:
+        """Inject plugin optimization methods into the 3D Optimization Settings menu."""
+        if not hasattr(self._im.host.plugin_manager, "optimization_methods"):
+            return
+
+        for key, entry in self._im.host.plugin_manager.optimization_methods.items():
+            self._im.add_optimization_method(entry["label"], key)
+            if key in self._im.opt3d_actions:
+                self._im.opt3d_actions[key].setData("plugin_managed")
+
     def integrate_plugin_file_openers(self) -> None:
         """Inject plugin file-opener entries into the File > Import menu."""
         if not self._im.host.plugin_manager.file_openers: