MoleditPy 2.4.1__tar.gz → 2.4.3__tar.gz

{moleditpy-2.4.1 → moleditpy-2.4.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 2.4.1
+Version: 2.4.3
 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-2.4.1 → moleditpy-2.4.3}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
 [project]
 name = "MoleditPy"
 
-version = "2.4.1"
+version = "2.4.3"
 
 license = {file = "LICENSE"}
 

{moleditpy-2.4.1 → moleditpy-2.4.3}/src/MoleditPy.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 2.4.1
+Version: 2.4.3
 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-2.4.1 → moleditpy-2.4.3}/src/moleditpy/modules/constants.py

@@ -16,7 +16,7 @@ from PyQt6.QtGui import QFont, QColor
 from rdkit import Chem
 
 #Version
-VERSION = '2.4.1'
+VERSION = '2.4.3'
 
 ATOM_RADIUS = 18
 BOND_OFFSET = 3.5

{moleditpy-2.4.1 → moleditpy-2.4.3}/src/moleditpy/modules/main_window.py

@@ -532,6 +532,10 @@ class MainWindow(QMainWindow):
         # --- MOVED TO main_window_edit_actions.py ---
         return self.main_window_edit_actions.open_rotate_2d_dialog()
 
+    def rotate_molecule_2d(self, angle_degrees):
+        # --- MOVED TO main_window_edit_actions.py ---
+        return self.main_window_edit_actions.rotate_molecule_2d(angle_degrees)
+
     def draw_molecule_3d(self, mol):
         # --- MOVED TO main_window_view_3d.py ---
         return self.main_window_view_3d.draw_molecule_3d(mol)

{moleditpy-2.4.1 → moleditpy-2.4.3}/src/moleditpy/modules/main_window_edit_actions.py

@@ -47,7 +47,7 @@ from PyQt6.QtCore import (
 )
 
 class Rotate2DDialog(QDialog):
-    def __init__(self, parent=None):
+    def __init__(self, parent=None, initial_angle=0):
         super().__init__(parent)
         self.setWindowTitle("Rotate 2D")
         self.setFixedWidth(300)
@@ -59,14 +59,14 @@ class Rotate2DDialog(QDialog):
         input_layout.addWidget(QLabel("Angle (degrees):"))
         self.angle_spin = QSpinBox()
         self.angle_spin.setRange(-360, 360)
-        self.angle_spin.setValue(45)
+        self.angle_spin.setValue(initial_angle)
         input_layout.addWidget(self.angle_spin)
         layout.addLayout(input_layout)
         
         # Slider
         self.slider = QSlider(Qt.Orientation.Horizontal)
         self.slider.setRange(-180, 180)
-        self.slider.setValue(45)
+        self.slider.setValue(initial_angle)
         self.slider.setTickPosition(QSlider.TickPosition.TicksBelow)
         self.slider.setTickInterval(15)
         layout.addWidget(self.slider)
@@ -612,9 +612,14 @@ class MainWindowEditActions(object):
 
     def open_rotate_2d_dialog(self):
         """2D回転ダイアログを開く"""
-        dialog = Rotate2DDialog(self)
+        # Initialize last_rotation_angle if not present
+        if not hasattr(self, 'last_rotation_angle'):
+            self.last_rotation_angle = 0
+        
+        dialog = Rotate2DDialog(self, initial_angle=self.last_rotation_angle)
         if dialog.exec() == QDialog.DialogCode.Accepted:
             angle = dialog.get_angle()
+            self.last_rotation_angle = angle  # Remember for next time
             self.rotate_molecule_2d(angle)
 
     def rotate_molecule_2d(self, angle_degrees):
@@ -663,6 +668,8 @@ class MainWindowEditActions(object):
             self.push_undo_state()
             self.statusBar().showMessage(f"Rotated {len(target_atoms)} atoms by {angle_degrees} degrees.")
             self.scene.update()
+            # Force full redraw as requested
+            self.scene.update_all_items()
             
         except Exception as e:
             print(f"Error rotating molecule: {e}")

{moleditpy-2.4.1 → moleditpy-2.4.3}/src/moleditpy/modules/main_window_main_init.py

@@ -992,6 +992,7 @@ class MainWindowMainInit(object):
         edit_menu.addSeparator()
 
         rotate_2d_action = QAction("Rotate 2D...", self)
+        rotate_2d_action.setShortcut(QKeySequence("Ctrl+R"))
         rotate_2d_action.triggered.connect(self.open_rotate_2d_dialog)
         edit_menu.addAction(rotate_2d_action)
 
@@ -1054,7 +1055,7 @@ class MainWindowMainInit(object):
 
         reset_3d_view_action = QAction("Reset 3D View", self)
         reset_3d_view_action.triggered.connect(lambda: self.plotter.reset_camera() if hasattr(self, 'plotter') else None)
-        reset_3d_view_action.setShortcut(QKeySequence("Ctrl+R"))
+        reset_3d_view_action.setShortcut(QKeySequence("Ctrl+Shift+R"))
         view_menu.addAction(reset_3d_view_action)
         
         view_menu.addSeparator()

{moleditpy-2.4.1 → moleditpy-2.4.3}/src/moleditpy/modules/molecule_scene.py

@@ -116,6 +116,20 @@ class MoleculeScene(QGraphicsScene):
         self.reinitialize_items()
 
     
+    def update_connected_bonds(self, atoms):
+        """指定された原子リストに接続する全ての結合の位置を更新する"""
+        bonds_to_update = set()
+        for atom in atoms:
+            if hasattr(atom, 'bonds'):
+                bonds_to_update.update(atom.bonds)
+        
+        for bond in bonds_to_update:
+            try:
+                if not sip_isdeleted_safe(bond):
+                    bond.update_position()
+            except Exception:
+                continue
+
     def update_all_items(self):
         """全てのアイテムを強制的に再描画する"""
         for item in self.items():