MoleditPy 2.4.1__py3-none-any.whl → 2.4.3__py3-none-any.whl

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/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/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/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/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():

{moleditpy-2.4.1.dist-info → moleditpy-2.4.3.dist-info}/METADATA

@@ -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.dist-info → moleditpy-2.4.3.dist-info}/RECORD

@@ -12,20 +12,20 @@ moleditpy/modules/bond_item.py,sha256=hOwga7DcxZf8zxwZr8F7viTNgEi_9wftKFgSpROUJs
 moleditpy/modules/bond_length_dialog.py,sha256=6bFPGssnqlgINuqpxLv-OhjMH3_hspnaH8QtorAyu2M,14782
 moleditpy/modules/calculation_worker.py,sha256=KiGQY7i-QCQofEoE0r65KoQgpEGFcbhmxWv6egfkUdc,42324
 moleditpy/modules/color_settings_dialog.py,sha256=Ow44BhCOLo0AFb6klO001k6B4drOgKX9DeNBQhZLp5o,15474
-moleditpy/modules/constants.py,sha256=_KThEyBuzjfnKMFRCmrcHetn0kEWmXmVyiLT2bFsrQ0,4702
+moleditpy/modules/constants.py,sha256=JnedcxOEw20rOrJh2Qb2t1CbYdcnkBwiHdhV1RtfNPY,4702
 moleditpy/modules/constrained_optimization_dialog.py,sha256=REsk4ePsqNmAGPMTS_jckeM7jexrU3krwun8sKqKUCs,30062
 moleditpy/modules/custom_interactor_style.py,sha256=LDNODMJoNHGe1AUSrvqv6PdeJm-hpPmSpWINppnJLt0,38942
 moleditpy/modules/custom_qt_interactor.py,sha256=vCZsDfRO-FtphD5cTP7Ps-5rpHZMIGloaoe6EaKzrsw,4139
 moleditpy/modules/dialog3_d_picking_mixin.py,sha256=z4udbkiX9PYmIGazPXsbftkk_oRRwZhcvlCqbyJzr24,6493
 moleditpy/modules/dihedral_dialog.py,sha256=bOTDO6-b74vEDn_z6OyuBr5cRz3RnRj83PiaEBUyWJA,18002
-moleditpy/modules/main_window.py,sha256=bYioEvqRVZVfLSJeV_Sw0TyA0rVWR4unQ0C5OgaDN2s,36642
+moleditpy/modules/main_window.py,sha256=w52L0F7V3b0BiNhQImbulZ9N8cRKolYy06szfoMOIcg,36830
 moleditpy/modules/main_window_app_state.py,sha256=8YDcGNCSpLTO1NGL9tEvNkXpUcS7JW-uK7TdUGvEqnk,35189
 moleditpy/modules/main_window_compute.py,sha256=ipIkhH_DONXDnPzh7xeym9X-Yfx8EhsvXYOdyxsAj4c,53347
 moleditpy/modules/main_window_dialog_manager.py,sha256=QR96LqHAPSOShXbc9cK-Ffq8a16JrXAoMKB0pHjESrQ,20072
 moleditpy/modules/main_window_edit_3d.py,sha256=CUArB5wcsgq1C7LygAEC6URlbnn4RhRYDa5n-Y-etWI,19731
-moleditpy/modules/main_window_edit_actions.py,sha256=jjMBwCzwflEHHvf_zh_RBcup9ceR_H4dDEvdRrb6wno,69009
+moleditpy/modules/main_window_edit_actions.py,sha256=drVXRFpSOhILYfApcSro9zssnDw-a8F7wNcfQ3xQukw,69412
 moleditpy/modules/main_window_export.py,sha256=_Vd7MeP_xaLWDYDm3-ZIZiPuAXhP-AvrQbi7Yx3Jy3c,43020
-moleditpy/modules/main_window_main_init.py,sha256=t-um1lHvXo_tPXSkjx5Y0mjZlrKUhZbmb529e-7ffNU,94781
+moleditpy/modules/main_window_main_init.py,sha256=tqXkyyE7TSkq-On7LZ7RMoZAoq9pzFcHWBsqrVV-1WY,94849
 moleditpy/modules/main_window_molecular_parsers.py,sha256=KR6vzuqc3nutOcorpYr0QOyX3MFBcxTwDhZX96VgJ9Q,48291
 moleditpy/modules/main_window_project_io.py,sha256=TWwtuKDuvgcvPZ9IGmW8r1EJJOrgxrIJRnxe_f4C1oM,17149
 moleditpy/modules/main_window_string_importers.py,sha256=v47wOd4RtjKYcF-aLP-mogGGdYTpTEo3dDyAu79_5MM,10782
@@ -34,7 +34,7 @@ moleditpy/modules/main_window_view_3d.py,sha256=CxZxyJHl2isF7KtyVWSI9f8LVbvdZM5H
 moleditpy/modules/main_window_view_loaders.py,sha256=gklTMo27QnyJ8Gd0ampPdbm9d0Gi-oHWkIqQuGADHmI,14352
 moleditpy/modules/mirror_dialog.py,sha256=c3v4qY6R4FAljzk4EPaDjL9ZdZMjLQSFLqDMXz2fBUk,4696
 moleditpy/modules/molecular_data.py,sha256=8gE9ByYg3kSBfb1zANsyad_BVBTm6WOLF7NsZIYuG2E,13250
-moleditpy/modules/molecule_scene.py,sha256=khdt7h9Mk_D1cMbYeHGtq7P9aFXo0xG-hcShU_H2Y-Q,95911
+moleditpy/modules/molecule_scene.py,sha256=7NijkUjelz7ZrGxZxaPPGMrMFRB8kw_eLQ0gXqge9BY,96429
 moleditpy/modules/move_group_dialog.py,sha256=Fyuy3Uq1KsFsk9qR96r_FxPbAM_-zSfW2dsMQGv7btc,27276
 moleditpy/modules/periodic_table_dialog.py,sha256=ItEZUts1XCietz9paY-spvbzxh6SXak3GnikwqkHZCw,4006
 moleditpy/modules/planarize_dialog.py,sha256=eaqI1MpF35e-VUMpJATt-EtGG5FhcSUlbAenUaFGabY,8593
@@ -51,9 +51,9 @@ moleditpy/modules/assets/file_icon.ico,sha256=yyVj084A7HuMNbV073cE_Ag3Ne405qgOP3
 moleditpy/modules/assets/icon.icns,sha256=wD5R6-Vw7K662tVKhu2E1ImN0oUuyAP4youesEQsn9c,139863
 moleditpy/modules/assets/icon.ico,sha256=RfgFcx7-dHY_2STdsOQCQziY5SNhDr3gPnjO6jzEDPI,147975
 moleditpy/modules/assets/icon.png,sha256=kCFN1WacYIdy0GN6SFEbNA00ef39pCczBnFdkkBI8Bs,147110
-moleditpy-2.4.1.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-moleditpy-2.4.1.dist-info/METADATA,sha256=Au-0u49T92vgtUFeMp_45D-KulYajiHuKYL0K0LsScw,60629
-moleditpy-2.4.1.dist-info/WHEEL,sha256=qELbo2s1Yzl39ZmrAibXA2jjPLUYfnVhUNTlyF1rq0Y,92
-moleditpy-2.4.1.dist-info/entry_points.txt,sha256=yH1h9JjALhok1foXT3-hYrC4ufoZt8b7oiBcsdnGNNM,54
-moleditpy-2.4.1.dist-info/top_level.txt,sha256=ARICrS4ihlPXqywlKl6o-oJa3Qz3gZRWu_VZsQ3_c44,10
-moleditpy-2.4.1.dist-info/RECORD,,
+moleditpy-2.4.3.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+moleditpy-2.4.3.dist-info/METADATA,sha256=lrVpgjjImgRqAVoYXEE-dB1fkgkytqXl3uqI_5gMaGY,60629
+moleditpy-2.4.3.dist-info/WHEEL,sha256=qELbo2s1Yzl39ZmrAibXA2jjPLUYfnVhUNTlyF1rq0Y,92
+moleditpy-2.4.3.dist-info/entry_points.txt,sha256=yH1h9JjALhok1foXT3-hYrC4ufoZt8b7oiBcsdnGNNM,54
+moleditpy-2.4.3.dist-info/top_level.txt,sha256=ARICrS4ihlPXqywlKl6o-oJa3Qz3gZRWu_VZsQ3_c44,10
+moleditpy-2.4.3.dist-info/RECORD,,