MoleditPy 2.4.0__py3-none-any.whl → 2.4.2__py3-none-any.whl

moleditpy/modules/constants.py

@@ -16,7 +16,7 @@ from PyQt6.QtGui import QFont, QColor
 from rdkit import Chem
 
 #Version
-VERSION = '2.4.0'
+VERSION = '2.4.2'
 
 ATOM_RADIUS = 18
 BOND_OFFSET = 3.5

moleditpy/modules/main_window.py

@@ -500,6 +500,10 @@ class MainWindow(QMainWindow):
         # --- MOVED TO main_window_export.py ---
         return self.main_window_export.export_2d_png()
 
+    def export_2d_svg(self):
+        # --- MOVED TO main_window_export.py ---
+        return self.main_window_export.export_2d_svg()
+
     def export_3d_png(self):
         # --- MOVED TO main_window_export.py ---
         return self.main_window_export.export_3d_png()
@@ -528,6 +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

@@ -618,18 +618,15 @@ class MainWindowEditActions(object):
             self.rotate_molecule_2d(angle)
 
     def rotate_molecule_2d(self, angle_degrees):
-        """2D分子を指定角度回転させる（選択範囲があればそれのみ、なければ全体）"""
+        """2D分子を指定角度回転させる（選択範囲があればそれのみ）"""
         try:
             # Determine target atoms
             selected_items = self.scene.selectedItems()
             target_atoms = [item for item in selected_items if isinstance(item, AtomItem)]
             
-            # If no selection, rotate everything
+            # If no selection, do not rotate
             if not target_atoms:
-                target_atoms = [data['item'] for data in self.data.atoms.values() if data.get('item') and not sip_isdeleted_safe(data['item'])]
-            
-            if not target_atoms:
-                self.statusBar().showMessage("No atoms to rotate.")
+                self.statusBar().showMessage("No atoms selected to rotate.")
                 return
 
             # Calculate Center
@@ -663,6 +660,8 @@ 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_export.py

@@ -37,9 +37,11 @@ from PyQt6.QtGui import (
     QBrush, QColor, QPainter, QImage
 )
 
+from PyQt6.QtSvg import QSvgGenerator
+
 
 from PyQt6.QtCore import (
-    Qt, QRectF
+    Qt, QRectF, QSize
 )
 
 import pyvista as pv
@@ -753,6 +755,118 @@ class MainWindowExport(object):
 
 
 
+    def export_2d_svg(self):
+        """2D drawingをSVGとしてエクスポート"""
+        if not self.data.atoms:
+            self.statusBar().showMessage("Nothing to export.")
+            return
+
+        # default filename
+        default_name = "untitled-2d"
+        try:
+            if self.current_file_path:
+                base = os.path.basename(self.current_file_path)
+                name = os.path.splitext(base)[0]
+                default_name = f"{name}-2d"
+        except Exception:
+            default_name = "untitled-2d"
+
+        # prefer same directory
+        default_path = default_name
+        try:
+            if self.current_file_path:
+                default_path = os.path.join(os.path.dirname(self.current_file_path), default_name)
+        except Exception:
+            default_path = default_name
+
+        filePath, _ = QFileDialog.getSaveFileName(self, "Export 2D as SVG", default_path, "SVG Files (*.svg)")
+        if not filePath:
+            return
+
+        if not (filePath.lower().endswith(".svg")):
+            filePath += ".svg"
+
+        # Ask about transparency
+        reply = QMessageBox.question(self, 'Choose Background',
+                                     'Do you want a transparent background?\n(Choose "No" to use the current background color)',
+                                     QMessageBox.StandardButton.Yes | QMessageBox.StandardButton.No | QMessageBox.StandardButton.Cancel,
+                                     QMessageBox.StandardButton.Yes)
+
+        if reply == QMessageBox.StandardButton.Cancel:
+            self.statusBar().showMessage("Export cancelled.", 2000)
+            return
+
+        is_transparent = (reply == QMessageBox.StandardButton.Yes)
+
+        try:
+            # 1. Hide non-molecular items if needed (optional, keeping consistent with PNG export)
+            items_to_restore = {}
+            original_background = self.scene.backgroundBrush()
+            
+            all_items = list(self.scene.items())
+            for item in all_items:
+                is_mol_part = isinstance(item, (AtomItem, BondItem))
+                if not (is_mol_part and item.isVisible()):
+                    # Keep measurement items visible if they are part of the scene? 
+                    # For now, let's stick to hiding everything that isn't atom/bond,
+                    # similar to png export logic, or we can decide to export everything visible.
+                    # The PNG export hides non-atom/bond items. Let's follow that for consistency.
+                    items_to_restore[item] = item.isVisible()
+                    item.hide()
+
+            # 2. Calculate bounds
+            molecule_bounds = QRectF()
+            for item in self.scene.items():
+                if isinstance(item, (AtomItem, BondItem)) and item.isVisible():
+                    molecule_bounds = molecule_bounds.united(item.sceneBoundingRect())
+
+            if molecule_bounds.isEmpty() or not molecule_bounds.isValid():
+                self.statusBar().showMessage("Error: Could not determine molecule bounds for export.")
+                # Restore
+                for item, was_visible in items_to_restore.items():
+                    item.setVisible(was_visible)
+                return
+
+            if is_transparent:
+                self.scene.setBackgroundBrush(QBrush(Qt.BrushStyle.NoBrush))
+            
+            # Margin
+            rect_to_render = molecule_bounds.adjusted(-20, -20, 20, 20)
+            
+            width = int(rect_to_render.width())
+            height = int(rect_to_render.height())
+
+            # 3. Setup QSvgGenerator
+            generator = QSvgGenerator()
+            generator.setFileName(filePath)
+            generator.setSize(QSize(width, height))
+            generator.setViewBox(rect_to_render)
+            generator.setTitle("MoleditPy Molecule")
+            
+            # 4. Render
+            painter = QPainter()
+            painter.begin(generator)
+            try:
+                self.scene.render(painter, rect_to_render, rect_to_render)
+            finally:
+                painter.end()
+
+            self.statusBar().showMessage(f"2D view exported to {filePath}")
+
+        except Exception as e:
+            self.statusBar().showMessage(f"An unexpected error occurred during SVG export: {e}")
+
+        finally:
+            # Restore
+            for item, was_visible in items_to_restore.items():
+                item.setVisible(was_visible)
+            if 'original_background' in locals():
+                self.scene.setBackgroundBrush(original_background)
+            if self.view_2d:
+                self.view_2d.viewport().update()
+
+
+
     def export_3d_png(self):
         if not self.current_mol:
             self.statusBar().showMessage("No 3D molecule to export.", 2000)

moleditpy/modules/main_window_main_init.py

@@ -920,6 +920,10 @@ class MainWindowMainInit(object):
         export_2d_png_action = QAction("PNG Image...", self)
         export_2d_png_action.triggered.connect(self.export_2d_png)
         export_2d_menu.addAction(export_2d_png_action)
+
+        export_2d_svg_action = QAction("SVG Image...", self)
+        export_2d_svg_action.triggered.connect(self.export_2d_svg)
+        export_2d_menu.addAction(export_2d_svg_action)
         
         # 3D エクスポート
         export_3d_menu = export_menu.addMenu("3D Formats")
@@ -1597,6 +1601,15 @@ class MainWindowMainInit(object):
                 except Exception:
                     pass
                 # Update 2D scene styling to reflect default CPK colors
+                try:
+                    # Reset 2D background specifically
+                    if hasattr(self, 'scene') and self.scene:
+                        bg_c = self.settings.get('background_color_2d', '#FFFFFF')
+                        self.scene.setBackgroundBrush(QBrush(QColor(bg_c)))
+                    
+                    self.update_cpk_colors_from_settings()
+                except Exception:
+                    pass
                 try:
                     if hasattr(self, 'scene') and self.scene:
                         for it in list(self.scene.items()):

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-2.4.0.dist-info → moleditpy-2.4.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 2.4.0
+Version: 2.4.2
 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-2.4.0.dist-info → moleditpy-2.4.2.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=hrpODQcypcLqXV8--0NiGgWRyWgEKcS6ju3Q-2RBY1w,4702
+moleditpy/modules/constants.py,sha256=0jpJ6XvyBlso4hWUR9UqslTG-g8maR7_yipw9e9HoRk,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=s5O-9B2MDrRg1OrXtq7rVtnqaQ9arWItGZ4Wgbn87SQ,36504
+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_export.py,sha256=YVrcFaY9xffFJ6eEH6Omh8Zif8KIs6_VDW_EAzN97AA,38218
-moleditpy/modules/main_window_main_init.py,sha256=Qkpb2AvMADmQmdZ1190ufQ3OWwvcQTwu440riyBn9vg,94148
+moleditpy/modules/main_window_edit_actions.py,sha256=9CLyhfxLWG-zrqJXw_J5fwKzd3U3M5vKmQsy5qTFSJ8,68889
+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_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-2.4.0.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-moleditpy-2.4.0.dist-info/METADATA,sha256=yzgQyEPi642KrEMUGtKGerD1OOw-BLlLVe044KCz5l0,60629
-moleditpy-2.4.0.dist-info/WHEEL,sha256=qELbo2s1Yzl39ZmrAibXA2jjPLUYfnVhUNTlyF1rq0Y,92
-moleditpy-2.4.0.dist-info/entry_points.txt,sha256=yH1h9JjALhok1foXT3-hYrC4ufoZt8b7oiBcsdnGNNM,54
-moleditpy-2.4.0.dist-info/top_level.txt,sha256=ARICrS4ihlPXqywlKl6o-oJa3Qz3gZRWu_VZsQ3_c44,10
-moleditpy-2.4.0.dist-info/RECORD,,
+moleditpy-2.4.2.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+moleditpy-2.4.2.dist-info/METADATA,sha256=5CnCyD09YUOEIhCrK9sIRZNsbP2iqsPP4K9RWwZezYM,60629
+moleditpy-2.4.2.dist-info/WHEEL,sha256=qELbo2s1Yzl39ZmrAibXA2jjPLUYfnVhUNTlyF1rq0Y,92
+moleditpy-2.4.2.dist-info/entry_points.txt,sha256=yH1h9JjALhok1foXT3-hYrC4ufoZt8b7oiBcsdnGNNM,54
+moleditpy-2.4.2.dist-info/top_level.txt,sha256=ARICrS4ihlPXqywlKl6o-oJa3Qz3gZRWu_VZsQ3_c44,10
+moleditpy-2.4.2.dist-info/RECORD,,