MoleditPy 2.4.2__tar.gz → 2.4.4__tar.gz

{moleditpy-2.4.2 → moleditpy-2.4.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 2.4.2
+Version: 2.4.4
 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-2.4.2 → moleditpy-2.4.4}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
 [project]
 name = "MoleditPy"
 
-version = "2.4.2"
+version = "2.4.4"
 
 license = {file = "LICENSE"}
 

{moleditpy-2.4.2 → moleditpy-2.4.4}/src/MoleditPy.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 2.4.2
+Version: 2.4.4
 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-2.4.2 → moleditpy-2.4.4}/src/moleditpy/modules/bond_item.py

@@ -217,12 +217,19 @@ class BondItem(QGraphicsItem):
                 pen.setCapStyle(cap_style)
                 painter.setPen(pen)
                 
-            else:
-                painter.setPen(self.pen)
+                # Wedge/Dash Specific Settings
+                wedge_width_half = settings.get('bond_wedge_width_2d', 6.0)
+                num_dashes = int(settings.get('bond_dash_count_2d', 8))
+
+            # Use bond color for fill
+            painter.setBrush(QBrush(bond_color))
         except Exception:
+            # Fallback
             painter.setPen(self.pen)
-            
-        painter.setBrush(QBrush(Qt.GlobalColor.black))
+            painter.setBrush(QBrush(Qt.GlobalColor.black))
+            # Default fallback width for wedge
+            wedge_width_half = 6.0
+            num_dashes = 8
 
         # --- 立体化学 (Wedge/Dash) の描画 ---
         if self.order == 1 and self.stereo in [1, 2]:
@@ -232,7 +239,7 @@ class BondItem(QGraphicsItem):
             p2 = line.p2() - vec.p2() * 5
 
             if self.stereo == 1: # Wedge (くさび形)
-                offset = QPointF(normal.dx(), normal.dy()) * 6.0
+                offset = QPointF(normal.dx(), normal.dy()) * wedge_width_half
                 poly = QPolygonF([p1, p2 + offset, p2 - offset])
                 painter.drawPolygon(poly)
             
@@ -243,11 +250,11 @@ class BondItem(QGraphicsItem):
                     pen.setWidthF(2.5) 
                     painter.setPen(pen)
                 
-                num_dashes = 8
+                # Use configured number of dashes (default 8)
                 for i in range(num_dashes + 1):
                     t = i / num_dashes
                     start_pt = p1 * (1 - t) + p2 * t
-                    width = 12.0 * t
+                    width = (wedge_width_half * 2.0) * t
                     offset = QPointF(normal.dx(), normal.dy()) * width / 2.0
                     painter.drawLine(start_pt - offset, start_pt + offset)
                 painter.restore()

{moleditpy-2.4.2 → moleditpy-2.4.4}/src/moleditpy/modules/constants.py

@@ -16,7 +16,7 @@ from PyQt6.QtGui import QFont, QColor
 from rdkit import Chem
 
 #Version
-VERSION = '2.4.2'
+VERSION = '2.4.4'
 
 ATOM_RADIUS = 18
 BOND_OFFSET = 3.5

{moleditpy-2.4.2 → moleditpy-2.4.4}/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)
@@ -612,21 +612,29 @@ 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):
-        """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）"""
+        """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）"""
         try:
             # Determine target atoms
             selected_items = self.scene.selectedItems()
             target_atoms = [item for item in selected_items if isinstance(item, AtomItem)]
             
-            # If no selection, do not rotate
+            # If no selection, rotate everything
+            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 selected to rotate.")
+                self.statusBar().showMessage("No atoms to rotate.")
                 return
 
             # Calculate Center

{moleditpy-2.4.2 → moleditpy-2.4.4}/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-2.4.2 → moleditpy-2.4.4}/src/moleditpy/modules/settings_dialog.py

@@ -27,7 +27,7 @@ class SettingsDialog(QDialog):
     def __init__(self, current_settings, parent=None):
         super().__init__(parent)
         self.setWindowTitle("Settings")
-        self.setMinimumSize(700, 800)
+        self.setMinimumSize(650, 750)
         
         # 親ウィンドウの参照を保存（Apply機能のため）
         self.parent_window = parent
@@ -99,6 +99,8 @@ class SettingsDialog(QDialog):
             'bond_color_2d': '#222222', # Almost black
             'atom_use_bond_color_2d': False,
             'bond_cap_style_2d': 'Round',
+            'bond_wedge_width_2d': 6.0,
+            'bond_dash_count_2d': 8,
         }
         
         # --- 選択された色を管理する専用のインスタンス変数 ---
@@ -244,6 +246,26 @@ class SettingsDialog(QDialog):
         self.bond_cap_style_2d_combo.addItems(['Round', 'Flat', 'Square'])
         form_layout.addRow("Bond Cap Style:", self.bond_cap_style_2d_combo)
 
+        # Wedge Bond Width
+        self.bond_wedge_width_2d_slider = QSlider(Qt.Orientation.Horizontal)
+        self.bond_wedge_width_2d_slider.setRange(10, 300) # 1.0 - 30.0
+        self.bond_wedge_width_2d_label = QLabel("6.0")
+        self.bond_wedge_width_2d_slider.valueChanged.connect(lambda v: self.bond_wedge_width_2d_label.setText(f"{v/10:.1f}"))
+        bww_layout = QHBoxLayout()
+        bww_layout.addWidget(self.bond_wedge_width_2d_slider)
+        bww_layout.addWidget(self.bond_wedge_width_2d_label)
+        form_layout.addRow("Wedge Bond Width:", bww_layout)
+
+        # Dash Count
+        self.bond_dash_count_2d_slider = QSlider(Qt.Orientation.Horizontal)
+        self.bond_dash_count_2d_slider.setRange(3, 20)
+        self.bond_dash_count_2d_label = QLabel("8")
+        self.bond_dash_count_2d_slider.valueChanged.connect(lambda v: self.bond_dash_count_2d_label.setText(str(v)))
+        bdc_layout = QHBoxLayout()
+        bdc_layout.addWidget(self.bond_dash_count_2d_slider)
+        bdc_layout.addWidget(self.bond_dash_count_2d_label)
+        form_layout.addRow("Dash Count:", bdc_layout)
+
 
         line2 = QFrame()
         line2.setFrameShape(QFrame.Shape.HLine)
@@ -791,7 +813,10 @@ class SettingsDialog(QDialog):
                 'background_color_2d': self.default_settings['background_color_2d'],
                 'bond_color_2d': self.default_settings['bond_color_2d'],
                 'atom_use_bond_color_2d': self.default_settings['atom_use_bond_color_2d'],
-                'bond_cap_style_2d': self.default_settings['bond_cap_style_2d']
+                'atom_use_bond_color_2d': self.default_settings['atom_use_bond_color_2d'],
+                'bond_cap_style_2d': self.default_settings['bond_cap_style_2d'],
+                'bond_wedge_width_2d': self.default_settings['bond_wedge_width_2d'],
+                'bond_dash_count_2d': self.default_settings['bond_dash_count_2d']
             },
             "3D Scene": {
                 'background_color': self.default_settings['background_color'],
@@ -1228,7 +1253,11 @@ class SettingsDialog(QDialog):
             'background_color_2d': self.current_bg_color_2d,
             'bond_color_2d': self.current_bond_color_2d,
             'atom_use_bond_color_2d': self.atom_use_bond_color_2d_checkbox.isChecked(),
+            'bond_color_2d': self.current_bond_color_2d,
+            'atom_use_bond_color_2d': self.atom_use_bond_color_2d_checkbox.isChecked(),
             'bond_cap_style_2d': self.bond_cap_style_2d_combo.currentText(),
+            'bond_wedge_width_2d': self.bond_wedge_width_2d_slider.value() / 10.0,
+            'bond_dash_count_2d': self.bond_dash_count_2d_slider.value(),
         }
 
     def pick_bs_bond_color(self):
@@ -1499,5 +1528,13 @@ class SettingsDialog(QDialog):
         index = self.bond_cap_style_2d_combo.findText(cap_style)
         if index >= 0:
             self.bond_cap_style_2d_combo.setCurrentIndex(index)
+
+        bww_2d = settings_dict.get('bond_wedge_width_2d', self.default_settings['bond_wedge_width_2d'])
+        self.bond_wedge_width_2d_slider.setValue(int(bww_2d * 10))
+        self.bond_wedge_width_2d_label.setText(f"{bww_2d:.1f}")
+
+        self.bond_dash_count_2d_slider.setValue(settings_dict.get('bond_dash_count_2d', self.default_settings['bond_dash_count_2d']))
+        self.bond_dash_count_2d_label.setText(str(self.bond_dash_count_2d_slider.value()))
+
         self.current_bond_color_2d = settings_dict.get('bond_color_2d', self.default_settings['bond_color_2d'])
         self.update_2d_color_buttons()