MoleditPy-linux 1.15.1__py3-none-any.whl → 1.16.1__py3-none-any.whl

moleditpy_linux/modules/user_template_dialog.py

@@ -0,0 +1,621 @@
+from PyQt6.QtWidgets import (
+    QDialog, QVBoxLayout, QLabel, QWidget, QGridLayout, QScrollArea,
+    QHBoxLayout, QPushButton, QGraphicsScene, QInputDialog, QMessageBox
+)
+from PyQt6.QtGui import QPainter, QFont, QColor, QPen, QBrush
+from PyQt6.QtCore import Qt, QPointF, QRectF, QTimer, QDateTime, QLineF
+from .template_preview_view import TemplatePreviewView
+try:
+    from .constants import VERSION, CPK_COLORS
+except Exception:
+    from modules.constants import VERSION, CPK_COLORS
+import os
+import json
+
+class UserTemplateDialog(QDialog):
+    """ユーザーテンプレート管理ダイアログ"""
+    
+    def __init__(self, main_window, parent=None):
+        super().__init__(parent)
+        self.main_window = main_window
+        self.user_templates = []
+        self.selected_template = None
+        self.init_ui()
+        self.load_user_templates()
+    
+    def init_ui(self):
+        self.setWindowTitle("User Templates")
+        self.setModal(False)  # モードレスに変更
+        self.resize(800, 600)
+        
+        # ウィンドウを右上に配置
+        if self.parent():
+            parent_geometry = self.parent().geometry()
+            x = parent_geometry.right() - self.width() - 20
+            y = parent_geometry.top() + 50
+            self.move(x, y)
+        
+        layout = QVBoxLayout(self)
+        
+        # Instructions
+        instruction_label = QLabel("Create and manage your custom molecular templates. Click a template to use it in the editor.")
+        instruction_label.setWordWrap(True)
+        layout.addWidget(instruction_label)
+        
+        # Template grid
+        self.template_widget = QWidget()
+        self.template_layout = QGridLayout(self.template_widget)
+        self.template_layout.setSpacing(10)
+        
+        scroll_area = QScrollArea()
+        scroll_area.setWidget(self.template_widget)
+        scroll_area.setWidgetResizable(True)
+        scroll_area.setMinimumHeight(400)
+        layout.addWidget(scroll_area)
+        
+        # Buttons
+        button_layout = QHBoxLayout()
+        
+        self.save_current_button = QPushButton("Save Current 2D as Template")
+        self.save_current_button.clicked.connect(self.save_current_as_template)
+        button_layout.addWidget(self.save_current_button)
+        
+        button_layout.addStretch()
+        
+        self.delete_button = QPushButton("Delete Selected")
+        self.delete_button.clicked.connect(self.delete_selected_template)
+        self.delete_button.setEnabled(False)
+        button_layout.addWidget(self.delete_button)
+        
+        close_button = QPushButton("Close")
+        close_button.clicked.connect(self.accept)
+        button_layout.addWidget(close_button)
+        
+        layout.addLayout(button_layout)
+    
+    def resizeEvent(self, event):
+        """ダイアログリサイズ時にテンプレートプレビューを再フィット"""
+        super().resizeEvent(event)
+        # Delay the refit to ensure proper widget sizing
+        QTimer.singleShot(100, self.refit_all_previews)
+    
+    def refit_all_previews(self):
+        """すべてのテンプレートプレビューを再フィット"""
+        try:
+            for i in range(self.template_layout.count()):
+                item = self.template_layout.itemAt(i)
+                if item and item.widget():
+                    widget = item.widget()
+                    # Find the TemplatePreviewView within this widget
+                    for child in widget.findChildren(TemplatePreviewView):
+                        if hasattr(child, 'redraw_with_current_size'):
+                            # Use redraw for better scaling adaptation
+                            child.redraw_with_current_size()
+                        elif hasattr(child, 'refit_view'):
+                            child.refit_view()
+        except Exception as e:
+            print(f"Warning: Failed to refit template previews: {e}")
+    
+    def showEvent(self, event):
+        """ダイアログ表示時にプレビューを適切にフィット"""
+        super().showEvent(event)
+        # Ensure all previews are properly fitted when dialog becomes visible
+        QTimer.singleShot(300, self.refit_all_previews)
+    
+    def get_template_directory(self):
+        """テンプレートディレクトリのパスを取得"""
+        template_dir = os.path.join(self.main_window.settings_dir, 'user-templates')
+        if not os.path.exists(template_dir):
+            os.makedirs(template_dir)
+        return template_dir
+    
+    def load_user_templates(self):
+        """ユーザーテンプレートを読み込み"""
+        template_dir = self.get_template_directory()
+        self.user_templates.clear()
+        
+        try:
+            for filename in os.listdir(template_dir):
+                if filename.endswith('.pmetmplt'):
+                    filepath = os.path.join(template_dir, filename)
+                    template_data = self.load_template_file(filepath)
+                    if template_data:
+                        template_data['filename'] = filename
+                        template_data['filepath'] = filepath
+                        self.user_templates.append(template_data)
+        except Exception as e:
+            print(f"Error loading user templates: {e}")
+        
+        self.update_template_grid()
+    
+    def load_template_file(self, filepath):
+        """テンプレートファイルを読み込み"""
+        try:
+            with open(filepath, 'r', encoding='utf-8') as f:
+                return json.load(f)
+        except Exception as e:
+            print(f"Error loading template file {filepath}: {e}")
+            return None
+    
+    def save_template_file(self, filepath, template_data):
+        """テンプレートファイルを保存"""
+        try:
+            with open(filepath, 'w', encoding='utf-8') as f:
+                json.dump(template_data, f, indent=2, ensure_ascii=False)
+            return True
+        except Exception as e:
+            print(f"Error saving template file {filepath}: {e}")
+            return False
+    
+    def update_template_grid(self):
+        """テンプレートグリッドを更新"""
+        # Clear existing widgets
+        for i in reversed(range(self.template_layout.count())):
+            self.template_layout.itemAt(i).widget().setParent(None)
+        
+        # Add template previews (left-to-right, top-to-bottom ordering)
+        cols = 4
+        for i, template in enumerate(self.user_templates):
+            row = i // cols
+            col = i % cols  # Left-to-right ordering
+            
+            preview_widget = self.create_template_preview(template)
+            self.template_layout.addWidget(preview_widget, row, col)
+        
+        # Ensure all previews are properly fitted after grid update
+        QTimer.singleShot(200, self.refit_all_previews)
+    
+    def create_template_preview(self, template_data):
+        """テンプレートプレビューウィジェットを作成"""
+        widget = QWidget()
+        widget.setFixedSize(180, 200)
+        widget.setStyleSheet("""
+            QWidget {
+                border: 2px solid #ccc;
+                border-radius: 8px;
+                background-color: white;
+            }
+            QWidget:hover {
+                border-color: #007acc;
+                background-color: #f0f8ff;
+            }
+        """)
+        
+        layout = QVBoxLayout(widget)
+        
+        # Preview graphics - use custom view class for better resize handling
+        preview_scene = QGraphicsScene()
+        preview_view = TemplatePreviewView(preview_scene)
+        preview_view.setFixedSize(160, 140)
+        preview_view.setRenderHint(QPainter.RenderHint.Antialiasing)
+        preview_view.setHorizontalScrollBarPolicy(Qt.ScrollBarPolicy.ScrollBarAlwaysOff)
+        preview_view.setVerticalScrollBarPolicy(Qt.ScrollBarPolicy.ScrollBarAlwaysOff)
+        
+        # Set template data for dynamic redrawing
+        preview_view.set_template_data(template_data, self)
+        
+        # Draw template structure with view size for proper scaling
+        view_size = (preview_view.width(), preview_view.height())
+        self.draw_template_preview(preview_scene, template_data, view_size)
+        
+        # Improved fitting approach with better error handling
+        bounding_rect = preview_scene.itemsBoundingRect()
+        if not bounding_rect.isEmpty() and bounding_rect.width() > 0 and bounding_rect.height() > 0:
+            # Calculate appropriate padding based on content size
+            content_size = max(bounding_rect.width(), bounding_rect.height())
+            padding = max(20, content_size * 0.2)  # At least 20 units or 20% of content
+            
+            padded_rect = bounding_rect.adjusted(-padding, -padding, padding, padding)
+            preview_scene.setSceneRect(padded_rect)
+            
+            # Store original scene rect for proper fitting on resize
+            preview_view.original_scene_rect = padded_rect
+            
+            # Use QTimer to ensure fitInView happens after widget is fully initialized
+            QTimer.singleShot(0, lambda: self.fit_preview_view_safely(preview_view, padded_rect))
+        else:
+            # Default view for empty or invalid content
+            default_rect = QRectF(-50, -50, 100, 100)
+            preview_scene.setSceneRect(default_rect)
+            preview_view.original_scene_rect = default_rect
+            QTimer.singleShot(0, lambda: self.fit_preview_view_safely(preview_view, default_rect))
+        
+        layout.addWidget(preview_view)
+        
+        # Template name
+        name = template_data.get('name', 'Unnamed Template')
+        name_label = QLabel(name)
+        name_label.setAlignment(Qt.AlignmentFlag.AlignCenter)
+        name_label.setWordWrap(True)
+        layout.addWidget(name_label)
+        
+        # Mouse events
+        widget.mousePressEvent = lambda event: self.select_template(template_data, widget)
+        widget.mouseDoubleClickEvent = lambda event: self.use_template(template_data)
+        
+        return widget
+    
+    def fit_preview_view_safely(self, view, rect):
+        """プレビュービューを安全にフィット"""
+        try:
+            if view and not rect.isEmpty():
+                view.fitInView(rect, Qt.AspectRatioMode.KeepAspectRatio)
+        except Exception as e:
+            print(f"Warning: Failed to fit preview view: {e}")
+    
+    def draw_template_preview(self, scene, template_data, view_size=None):
+        """テンプレートプレビューを描画 - fitInView縮小率に基づく動的スケーリング"""
+        atoms = template_data.get('atoms', [])
+        bonds = template_data.get('bonds', [])
+        
+        if not atoms:
+            # Add placeholder text when no atoms
+            text = scene.addText("No structure", QFont('Arial', 12))
+            text.setDefaultTextColor(QColor('gray'))
+            return
+        
+        # Calculate molecular dimensions
+        positions = [QPointF(atom['x'], atom['y']) for atom in atoms]
+        min_x = min(pos.x() for pos in positions)
+        max_x = max(pos.x() for pos in positions)
+        min_y = min(pos.y() for pos in positions)
+        max_y = max(pos.y() for pos in positions)
+        
+        mol_width = max_x - min_x
+        mol_height = max_y - min_y
+        mol_size = max(mol_width, mol_height)
+        
+        # Calculate fit scale factor (how much fitInView will shrink the content)
+        if view_size is None:
+            view_size = (160, 140)  # Default preview view size
+        
+        view_width, view_height = view_size
+        
+        if mol_size > 0 and mol_width > 0 and mol_height > 0:
+            # Calculate the padding that will be added
+            padding = max(20, mol_size * 0.2)
+            padded_width = mol_width + 2 * padding
+            padded_height = mol_height + 2 * padding
+            
+            # Calculate how much fitInView will scale down the content
+            # fitInView fits the padded rectangle into the view while maintaining aspect ratio
+            fit_scale_x = view_width / padded_width
+            fit_scale_y = view_height / padded_height
+            fit_scale = min(fit_scale_x, fit_scale_y)  # fitInView uses the smaller scale
+            
+            # Compensate for the fit scaling to maintain visual thickness
+            # When fit_scale is small (content heavily shrunk), we need thicker lines/fonts
+            if fit_scale > 0:
+                scale_factor = max(0.4, min(4.0, 1.0 / fit_scale))
+            else:
+                scale_factor = 4.0
+            
+            # Debug info (can be removed in production)
+            # print(f"Mol size: {mol_size:.1f}, Fit scale: {fit_scale:.3f}, Scale factor: {scale_factor:.2f}")
+        else:
+            scale_factor = 1.0
+        
+        # Base sizes that look good at 1:1 scale
+        base_bond_width = 1.8
+        base_font_size = 11
+        base_ellipse_width = 18
+        base_ellipse_height = 14
+        base_double_bond_offset = 3.5
+        base_triple_bond_offset = 2.5
+        
+        # Apply inverse fit scaling to maintain visual consistency
+        bond_width = max(1.0, min(8.0, base_bond_width * scale_factor))
+        font_size = max(8, min(24, int(base_font_size * scale_factor)))
+        ellipse_width = max(10, min(40, base_ellipse_width * scale_factor))
+        ellipse_height = max(8, min(30, base_ellipse_height * scale_factor))
+        double_bond_offset = max(2.0, min(10.0, base_double_bond_offset * scale_factor))
+        triple_bond_offset = max(1.5, min(8.0, base_triple_bond_offset * scale_factor))
+        
+        # Create atom ID to index mapping for bond drawing
+        atom_id_to_index = {}
+        for i, atom in enumerate(atoms):
+            atom_id = atom.get('id', i)  # Use id if available, otherwise use index
+            atom_id_to_index[atom_id] = i
+        
+        # Draw bonds first using original coordinates with dynamic sizing
+        for bond in bonds:
+            atom1_id, atom2_id = bond['atom1'], bond['atom2']
+            
+            # Get atom indices from IDs
+            atom1_idx = atom_id_to_index.get(atom1_id)
+            atom2_idx = atom_id_to_index.get(atom2_id)
+            
+            if atom1_idx is not None and atom2_idx is not None and atom1_idx < len(atoms) and atom2_idx < len(atoms):
+                pos1 = QPointF(atoms[atom1_idx]['x'], atoms[atom1_idx]['y'])
+                pos2 = QPointF(atoms[atom2_idx]['x'], atoms[atom2_idx]['y'])
+                
+                # Draw bonds with proper order - dynamic thickness
+                bond_order = bond.get('order', 1)
+                pen = QPen(QColor('black'), bond_width)
+                
+                if bond_order == 2:
+                    # Double bond - draw two parallel lines
+                    line = QLineF(pos1, pos2)
+                    if line.length() > 0:
+                        normal = line.normalVector()
+                        normal.setLength(double_bond_offset)
+                        
+                        line1 = QLineF(pos1 + normal.p2() - normal.p1(), pos2 + normal.p2() - normal.p1())
+                        line2 = QLineF(pos1 - normal.p2() + normal.p1(), pos2 - normal.p2() + normal.p1())
+                        
+                        scene.addLine(line1, pen)
+                        scene.addLine(line2, pen)
+                    else:
+                        scene.addLine(line, pen)
+                elif bond_order == 3:
+                    # Triple bond - draw three parallel lines
+                    line = QLineF(pos1, pos2)
+                    if line.length() > 0:
+                        normal = line.normalVector()
+                        normal.setLength(triple_bond_offset)
+                        
+                        # Center line
+                        scene.addLine(line, pen)
+                        # Side lines
+                        line1 = QLineF(pos1 + normal.p2() - normal.p1(), pos2 + normal.p2() - normal.p1())
+                        line2 = QLineF(pos1 - normal.p2() + normal.p1(), pos2 - normal.p2() + normal.p1())
+                        
+                        scene.addLine(line1, pen)
+                        scene.addLine(line2, pen)
+                    else:
+                        scene.addLine(line, pen)
+                else:
+                    # Single bond
+                    scene.addLine(QLineF(pos1, pos2), pen)
+        
+        # Draw only non-carbon atom labels with dynamic sizing
+        for i, atom in enumerate(atoms):
+            try:
+                pos = QPointF(atom['x'], atom['y'])
+                symbol = atom.get('symbol', 'C')
+                
+                # Draw atoms - white ellipse background to hide bonds, then CPK colored text
+                if symbol != 'C':
+                    # All non-carbon atoms including hydrogen: white background ellipse + CPK colored text
+                    color = CPK_COLORS.get(symbol, CPK_COLORS.get('DEFAULT', QColor('#FF1493')))
+                    
+                    # Add white background ellipse to hide bonds - dynamic size
+                    pen = QPen(Qt.GlobalColor.white, 0)  # No border
+                    brush = QBrush(Qt.GlobalColor.white)
+                    ellipse_x = pos.x() - ellipse_width/2
+                    ellipse_y = pos.y() - ellipse_height/2
+                    ellipse = scene.addEllipse(ellipse_x, ellipse_y, ellipse_width, ellipse_height, pen, brush)
+                    
+                    # Add CPK colored text label on top - dynamic font size
+                    font = QFont("Arial", font_size, QFont.Weight.Bold)
+                    text = scene.addText(symbol, font)
+                    text.setDefaultTextColor(color)  # CPK colored text
+                    text_rect = text.boundingRect()
+                    text.setPos(pos.x() - text_rect.width()/2, pos.y() - text_rect.height()/2)
+                    
+            except Exception:
+                continue
+    
+    def select_template(self, template_data, widget):
+        """テンプレートを選択してテンプレートモードに切り替え"""
+        # Clear previous selection styling
+        for i in range(self.template_layout.count()):
+            item = self.template_layout.itemAt(i)
+            if item and item.widget():
+                item.widget().setStyleSheet("""
+                    QWidget {
+                        border: 2px solid #ccc;
+                        border-radius: 8px;
+                        background-color: white;
+                    }
+                    QWidget:hover {
+                        border-color: #007acc;
+                        background-color: #f0f8ff;
+                    }
+                """)
+        
+        # Highlight selected widget - only border, no background change
+        widget.setStyleSheet("""
+            QWidget {
+                border: 3px solid #007acc;
+                border-radius: 8px;
+                background-color: white;
+            }
+        """)
+        
+        self.selected_template = template_data
+        self.delete_button.setEnabled(True)
+
+        # Automatically switch to template mode when template is selected
+        template_name = template_data.get('name', 'user_template')
+        mode_name = f"template_user_{template_name}"
+
+        # Store template data for the scene to use
+        try:
+            self.main_window.scene.user_template_data = template_data
+        except Exception:
+            # Best-effort: ignore if scene or attribute missing
+            pass
+
+        # Force the main window into the template mode.
+        # Clear or uncheck any existing mode actions if present to avoid staying in another mode.
+        try:
+            # Uncheck all mode actions first (if a dict of QAction exists)
+            if hasattr(self.main_window, 'mode_actions') and isinstance(self.main_window.mode_actions, dict):
+                for act in self.main_window.mode_actions.values():
+                    try:
+                        act.setChecked(False)
+                    except Exception:
+                        continue
+
+            # If main_window has a set_mode method, call it. Otherwise, try to set a mode attribute.
+            if hasattr(self.main_window, 'set_mode') and callable(self.main_window.set_mode):
+                self.main_window.set_mode(mode_name)
+            else:
+                # Fallback: set an attribute and try to update UI
+                setattr(self.main_window, 'mode', mode_name)
+
+            # Update UI
+            try:
+                self.main_window.statusBar().showMessage(f"Template mode: {template_name}")
+            except Exception:
+                # ignore status bar failures
+                pass
+
+            # If there is a matching QAction in mode_actions, check it
+            try:
+                if hasattr(self.main_window, 'mode_actions') and f"template_user_{template_name}" in self.main_window.mode_actions:
+                    self.main_window.mode_actions[f"template_user_{template_name}"].setChecked(True)
+            except Exception:
+                pass
+        except Exception as e:
+            print(f"Warning: Failed to switch main window to template mode: {e}")
+    
+    def use_template(self, template_data):
+        """テンプレートを使用（エディタに適用）"""
+        try:
+            # Switch to template mode
+            template_name = template_data.get('name', 'user_template')
+            mode_name = f"template_user_{template_name}"
+            
+            # Store template data for the scene to use
+            try:
+                self.main_window.scene.user_template_data = template_data
+            except Exception:
+                pass
+
+            # Force the main window into the template mode (same approach as select_template)
+            try:
+                if hasattr(self.main_window, 'mode_actions') and isinstance(self.main_window.mode_actions, dict):
+                    for act in self.main_window.mode_actions.values():
+                        try:
+                            act.setChecked(False)
+                        except Exception:
+                            continue
+
+                if hasattr(self.main_window, 'set_mode') and callable(self.main_window.set_mode):
+                    self.main_window.set_mode(mode_name)
+                else:
+                    setattr(self.main_window, 'mode', mode_name)
+
+                try:
+                    self.main_window.statusBar().showMessage(f"Template mode: {template_name}")
+                except Exception:
+                    pass
+
+                # Mark selected and keep dialog open
+                self.selected_template = template_data
+            except Exception as e:
+                print(f"Warning: Failed to switch main window to template mode: {e}")
+
+            # Don't close dialog - keep it open for easy template switching
+            # self.accept()
+            
+        except Exception as e:
+            QMessageBox.critical(self, "Error", f"Failed to apply template: {str(e)}")
+    
+    def save_current_as_template(self):
+        """現在の2D構造をテンプレートとして保存"""
+        if not self.main_window.data.atoms:
+            QMessageBox.warning(self, "Warning", "No structure to save as template.")
+            return
+        
+        # Get template name
+        name, ok = QInputDialog.getText(self, "Save Template", "Enter template name:")
+        if not ok or not name.strip():
+            return
+        
+        name = name.strip()
+        
+        try:
+            # Convert current structure to template format
+            template_data = self.convert_structure_to_template(name)
+            
+            # Save to file
+            filename = f"{name.replace(' ', '_')}.pmetmplt"
+            filepath = os.path.join(self.get_template_directory(), filename)
+            
+            if os.path.exists(filepath):
+                reply = QMessageBox.question(
+                    self, "Overwrite Template",
+                    f"Template '{name}' already exists. Overwrite?",
+                    QMessageBox.StandardButton.Yes | QMessageBox.StandardButton.No
+                )
+                if reply != QMessageBox.StandardButton.Yes:
+                    return
+            
+            if self.save_template_file(filepath, template_data):
+                # Mark main window as saved
+                self.main_window.has_unsaved_changes = False
+                self.main_window.update_window_title()
+                
+                QMessageBox.information(self, "Success", f"Template '{name}' saved successfully.")
+                self.load_user_templates()  # Refresh the display
+            else:
+                QMessageBox.critical(self, "Error", "Failed to save template.")
+                
+        except Exception as e:
+            QMessageBox.critical(self, "Error", f"Failed to save template: {str(e)}")
+    
+    def convert_structure_to_template(self, name):
+        """現在の構造をテンプレート形式に変換"""
+        atoms_data = []
+        bonds_data = []
+        
+        # Convert atoms
+        for atom_id, atom_info in self.main_window.data.atoms.items():
+            pos = atom_info['pos']
+            atoms_data.append({
+                'id': atom_id,
+                'symbol': atom_info['symbol'],
+                'x': pos.x(),
+                'y': pos.y(),
+                'charge': atom_info.get('charge', 0),
+                'radical': atom_info.get('radical', 0)
+            })
+        
+        # Convert bonds
+        for (atom1_id, atom2_id), bond_info in self.main_window.data.bonds.items():
+            bonds_data.append({
+                'atom1': atom1_id,
+                'atom2': atom2_id,
+                'order': bond_info['order'],
+                'stereo': bond_info.get('stereo', 0)
+            })
+        
+        # Create template data
+        template_data = {
+            'format': "PME Template",
+            'version': "1.0",
+            'application': "MoleditPy",
+            'application_version': VERSION,
+            'name': name,
+            'created': str(QDateTime.currentDateTime().toString()),
+            'atoms': atoms_data,
+            'bonds': bonds_data
+        }
+
+        return template_data
+    
+    def delete_selected_template(self):
+        """選択されたテンプレートを削除"""
+        if not self.selected_template:
+            return
+        
+        name = self.selected_template.get('name', 'Unknown')
+        reply = QMessageBox.question(
+            self, "Delete Template",
+            f"Are you sure you want to delete template '{name}'?",
+            QMessageBox.StandardButton.Yes | QMessageBox.StandardButton.No
+        )
+        
+        if reply == QMessageBox.StandardButton.Yes:
+            try:
+                filepath = self.selected_template['filepath']
+                os.remove(filepath)
+                QMessageBox.information(self, "Success", f"Template '{name}' deleted successfully.")
+                self.load_user_templates()  # Refresh the display
+                self.selected_template = None
+                self.delete_button.setEnabled(False)
+            except Exception as e:
+                QMessageBox.critical(self, "Error", f"Failed to delete template: {str(e)}")