MoleditPy 1.15.1__py3-none-any.whl → 1.16.0a1__py3-none-any.whl

moleditpy/modules/main_window_ui_manager.py

@@ -0,0 +1,567 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+
+"""
+main_window_ui_manager.py
+MainWindow (main_window.py) から分離されたモジュール
+機能クラス: MainWindowUiManager
+"""
+
+
+import vtk
+
+
+# RDKit imports (explicit to satisfy flake8 and used features)
+try:
+    pass
+except Exception:
+    pass
+
+# PyQt6 Modules
+from PyQt6.QtWidgets import (
+    QApplication, QMainWindow, QGraphicsView, QDialog, QMessageBox
+)
+
+
+
+from PyQt6.QtCore import (
+    Qt, QEvent, 
+    QTimer
+)
+
+
+# Use centralized Open Babel availability from package-level __init__
+# Use per-package modules availability (local __init__).
+try:
+    from . import OBABEL_AVAILABLE
+except Exception:
+    from modules import OBABEL_AVAILABLE
+# Only import pybel on demand — `moleditpy` itself doesn't expose `pybel`.
+if OBABEL_AVAILABLE:
+    try:
+        from openbabel import pybel
+    except Exception:
+        # If import fails here, disable OBABEL locally; avoid raising
+        pybel = None
+        OBABEL_AVAILABLE = False
+        print("Warning: openbabel.pybel not available. Open Babel fallback and OBabel-based options will be disabled.")
+else:
+    pybel = None
+    
+# Optional SIP helper: on some PyQt6 builds sip.isdeleted is available and
+# allows safely detecting C++ wrapper objects that have been deleted. Import
+# it once at module import time and expose a small, robust wrapper so callers
+# can avoid re-importing sip repeatedly and so we centralize exception
+# handling (this reduces crash risk during teardown and deletion operations).
+try:
+    import sip as _sip  # type: ignore
+    _sip_isdeleted = getattr(_sip, 'isdeleted', None)
+except Exception:
+    _sip = None
+    _sip_isdeleted = None
+
+try:
+    # package relative imports (preferred when running as `python -m moleditpy`)
+    from .custom_interactor_style import CustomInteractorStyle
+except Exception:
+    # Fallback to absolute imports for script-style execution
+    from modules.custom_interactor_style import CustomInteractorStyle
+
+
+# --- クラス定義 ---
+class MainWindowUiManager(object):
+    """ main_window.py から分離された機能クラス """
+
+    def __init__(self, main_window):
+        """ クラスの初期化 """
+        self.mw = main_window
+
+
+    def update_status_bar(self, message):
+        """ワーカースレッドからのメッセージでステータスバーを更新するスロット"""
+        self.statusBar().showMessage(message)
+
+
+
+    def set_mode(self, mode_str):
+        prev_mode = getattr(self.scene, 'mode', None)
+        self.scene.mode = mode_str
+        self.view_2d.setMouseTracking(True)
+        # テンプレートモードから離れる場合はゴーストを消す
+        if prev_mode and prev_mode.startswith('template') and not mode_str.startswith('template'):
+            self.scene.clear_template_preview()
+        elif not mode_str.startswith('template'):
+            self.scene.template_preview.hide()
+
+        # カーソル形状の設定
+        if mode_str == 'select':
+            self.view_2d.setCursor(Qt.CursorShape.ArrowCursor)
+        elif mode_str.startswith(('atom', 'bond', 'template')):
+            self.view_2d.setCursor(Qt.CursorShape.CrossCursor)
+        elif mode_str.startswith(('charge', 'radical')):
+            self.view_2d.setCursor(Qt.CursorShape.CrossCursor)
+        else:
+            self.view_2d.setCursor(Qt.CursorShape.ArrowCursor)
+
+        if mode_str.startswith('atom'): 
+            self.scene.current_atom_symbol = mode_str.split('_')[1]
+            self.statusBar().showMessage(f"Mode: Draw Atom ({self.scene.current_atom_symbol})")
+            self.view_2d.setDragMode(QGraphicsView.DragMode.NoDrag)
+            self.view_2d.setMouseTracking(True) 
+            self.scene.bond_order = 1
+            self.scene.bond_stereo = 0
+        elif mode_str.startswith('bond'):
+            self.scene.current_atom_symbol = 'C'
+            parts = mode_str.split('_')
+            self.scene.bond_order = int(parts[1])
+            self.scene.bond_stereo = int(parts[2]) if len(parts) > 2 else 0
+            stereo_text = {0: "", 1: " (Wedge)", 2: " (Dash)"}.get(self.scene.bond_stereo, "")
+            self.statusBar().showMessage(f"Mode: Draw Bond (Order: {self.scene.bond_order}{stereo_text})")
+            self.view_2d.setDragMode(QGraphicsView.DragMode.NoDrag)
+            self.view_2d.setMouseTracking(True)
+        elif mode_str.startswith('template'):
+            if mode_str.startswith('template_user'):
+                # User template mode
+                template_name = mode_str.replace('template_user_', '')
+                self.statusBar().showMessage(f"Mode: User Template ({template_name})")
+            else:
+                # Built-in template mode
+                self.statusBar().showMessage(f"Mode: {mode_str.split('_')[1].capitalize()} Template")
+            self.view_2d.setDragMode(QGraphicsView.DragMode.NoDrag)
+        elif mode_str == 'charge_plus':
+            self.statusBar().showMessage("Mode: Increase Charge (Click on Atom)")
+            self.view_2d.setDragMode(QGraphicsView.DragMode.NoDrag)
+        elif mode_str == 'charge_minus':
+            self.statusBar().showMessage("Mode: Decrease Charge (Click on Atom)")
+            self.view_2d.setDragMode(QGraphicsView.DragMode.NoDrag)
+        elif mode_str == 'radical':
+            self.statusBar().showMessage("Mode: Toggle Radical (Click on Atom)")
+            self.view_2d.setDragMode(QGraphicsView.DragMode.NoDrag)
+
+        else: # Select mode
+            self.statusBar().showMessage("Mode: Select")
+            self.view_2d.setDragMode(QGraphicsView.DragMode.RubberBandDrag)
+            self.scene.bond_order = 1
+            self.scene.bond_stereo = 0
+
+
+
+    def set_mode_and_update_toolbar(self, mode_str):
+        self.set_mode(mode_str)
+        # QAction→QToolButtonのマッピングを取得
+        toolbar = getattr(self, 'toolbar', None)
+        action_to_button = {}
+        if toolbar:
+            for key, action in self.mode_actions.items():
+                btn = toolbar.widgetForAction(action)
+                if btn:
+                    action_to_button[action] = btn
+
+        # すべてのモードボタンの選択解除＆色リセット
+        for key, action in self.mode_actions.items():
+            action.setChecked(False)
+            btn = action_to_button.get(action)
+            if btn:
+                btn.setStyleSheet("")
+
+        # テンプレート系（User含む）は全て同じスタイル適用
+        if mode_str in self.mode_actions:
+            action = self.mode_actions[mode_str]
+            action.setChecked(True)
+            btn = action_to_button.get(action)
+            if btn:
+                # テンプレート系は青、それ以外はクリア
+                if mode_str.startswith('template'):
+                    btn.setStyleSheet("background-color: #2196F3; color: white;")
+                else:
+                    btn.setStyleSheet("")
+
+
+
+    def activate_select_mode(self):
+        self.set_mode('select')
+        if 'select' in self.mode_actions:
+            self.mode_actions['select'].setChecked(True)
+
+
+
+
+    def eventFilter(self, obj, event):
+        if obj is self.plotter and event.type() == QEvent.Type.MouseButtonPress:
+            self.view_2d.setFocus()
+        return super().eventFilter(obj, event)
+
+
+
+    def closeEvent(self, event):
+        # Persist settings on exit only when explicitly modified (deferred save)
+        try:
+            if getattr(self, 'settings_dirty', False) or self.settings != self.initial_settings:
+                self.save_settings()
+                self.settings_dirty = False
+        except Exception:
+            pass
+        
+        # 未保存の変更がある場合の処理
+        if self.has_unsaved_changes:
+            reply = QMessageBox.question(
+                self, "Unsaved Changes",
+                "You have unsaved changes. Do you want to save them?",
+                QMessageBox.StandardButton.Yes | QMessageBox.StandardButton.No | QMessageBox.StandardButton.Cancel,
+                QMessageBox.StandardButton.Yes
+            )
+            
+            if reply == QMessageBox.StandardButton.Yes:
+                # 保存処理
+                self.save_project()
+                
+                # 保存がキャンセルされた場合は終了もキャンセル
+                if self.has_unsaved_changes:
+                    event.ignore()
+                    return
+                    
+            elif reply == QMessageBox.StandardButton.Cancel:
+                event.ignore()
+                return
+            # No の場合はそのまま終了処理へ
+        
+        # 開いているすべてのダイアログウィンドウを閉じる
+        try:
+            for widget in QApplication.topLevelWidgets():
+                if widget != self and isinstance(widget, (QDialog, QMainWindow)):
+                    try:
+                        widget.close()
+                    except Exception:
+                        pass
+        except Exception:
+            pass
+        
+        # 終了処理
+        if self.scene and self.scene.template_preview:
+            self.scene.template_preview.hide()
+
+        # Clean up any active per-run calculation threads we spawned.
+        try:
+            for thr in list(getattr(self, '_active_calc_threads', []) or []):
+                try:
+                    thr.quit()
+                except Exception:
+                    pass
+                try:
+                    thr.wait(200)
+                except Exception:
+                    pass
+        except Exception:
+            pass
+        
+        event.accept()
+
+
+
+    def toggle_3d_edit_mode(self, checked):
+        """「3D Drag」ボタンの状態に応じて編集モードを切り替える"""
+        if checked:
+            # 3D Editモードをオンにする時は、Measurementモードを無効化
+            if self.measurement_mode:
+                self.measurement_action.setChecked(False)
+                self.toggle_measurement_mode(False)
+        
+        self.is_3d_edit_mode = checked
+        if checked:
+            self.statusBar().showMessage("3D Drag Mode: ON.")
+        else:
+            self.statusBar().showMessage("3D Drag Mode: OFF.")
+        self.view_2d.setFocus()
+
+
+
+    def _setup_3d_picker(self):
+        self.plotter.picker = vtk.vtkCellPicker()
+        self.plotter.picker.SetTolerance(0.025)
+
+        # 新しいカスタムスタイル（原子移動用）のインスタンスを作成
+        style = CustomInteractorStyle(self)
+        
+        # 調査の結果、'style' プロパティへの代入が正しい設定方法と判明
+        self.plotter.interactor.SetInteractorStyle(style)
+        self.plotter.interactor.Initialize()
+
+
+
+    def dragEnterEvent(self, event):
+        """ウィンドウ全体で .pmeraw、.pmeprj、.mol、.sdf、.xyz ファイルのドラッグを受け入れる"""
+        # Accept if any dragged local file has a supported extension
+        if event.mimeData().hasUrls():
+            urls = event.mimeData().urls()
+            for url in urls:
+                try:
+                    if url.isLocalFile():
+                        file_path = url.toLocalFile()
+                        if file_path.lower().endswith(('.pmeraw', '.pmeprj', '.mol', '.sdf', '.xyz')):
+                            event.acceptProposedAction()
+                            return
+                except Exception:
+                    continue
+        event.ignore()
+
+
+
+    def dropEvent(self, event):
+        """ファイルがウィンドウ上でドロップされたときに呼び出される"""
+        urls = event.mimeData().urls()
+        # Find the first local file from the dropped URLs
+        file_path = None
+        if urls:
+            for url in urls:
+                try:
+                    if url.isLocalFile():
+                        file_path = url.toLocalFile()
+                        break
+                except Exception:
+                    continue
+
+        if file_path:
+            # ドロップ位置を取得
+            drop_pos = event.position().toPoint()
+            # 拡張子に応じて適切な読み込みメソッドを呼び出す
+            if file_path.lower().endswith((".pmeraw", ".pmeprj")):
+                self.open_project_file(file_path=file_path)
+                QTimer.singleShot(100, self.fit_to_view)  # 遅延でFit
+                event.acceptProposedAction()
+            elif file_path.lower().endswith((".mol", ".sdf")):
+                plotter_widget = self.splitter.widget(1)  # 3Dビューアーウィジェット
+                plotter_rect = plotter_widget.geometry()
+                if plotter_rect.contains(drop_pos):
+                    self.load_mol_file_for_3d_viewing(file_path=file_path)
+                else:
+                    if hasattr(self, "load_mol_file"):
+                        self.load_mol_file(file_path=file_path)
+                    else:
+                        self.statusBar().showMessage("MOL file import not implemented for 2D editor.")
+                QTimer.singleShot(100, self.fit_to_view)  # 遅延でFit
+                event.acceptProposedAction()
+            elif file_path.lower().endswith(".xyz"):
+                self.load_xyz_for_3d_viewing(file_path=file_path)
+                QTimer.singleShot(100, self.fit_to_view)  # 遅延でFit
+                event.acceptProposedAction()
+            else:
+                self.statusBar().showMessage(f"Unsupported file type: {file_path}")
+                event.ignore()
+        else:
+            event.ignore()
+
+
+
+    def _enable_3d_edit_actions(self, enabled=True):
+        """3D編集機能のアクションを統一的に有効/無効化する"""
+        actions = [
+            'translation_action',
+            'move_group_action',
+            'alignplane_xy_action',
+            'alignplane_xz_action',
+            'alignplane_yz_action',
+            'align_x_action',
+            'align_y_action', 
+            'align_z_action',
+            'bond_length_action',
+            'angle_action',
+            'dihedral_action',
+            'mirror_action',
+            'planarize_action',
+            'constrained_opt_action'
+        ]
+        
+        # メニューとサブメニューも有効/無効化
+        menus = [
+            'align_menu'
+        ]
+        
+        for action_name in actions:
+            if hasattr(self, action_name):
+                getattr(self, action_name).setEnabled(enabled)
+        
+        for menu_name in menus:
+            if hasattr(self, menu_name):
+                getattr(self, menu_name).setEnabled(enabled)
+
+
+
+    def _enable_3d_features(self, enabled=True):
+        """3D関連機能を統一的に有効/無効化する"""
+        # 基本的な3D機能（3D SelectとEditは除外して常に有効にする）
+        basic_3d_actions = [
+            'optimize_3d_button',
+            'export_button', 
+            'analysis_action'
+        ]
+        
+        for action_name in basic_3d_actions:
+            if hasattr(self, action_name):
+                # If enabling globally but chemical sanitization failed earlier, keep Optimize 3D disabled
+                # Keep Optimize disabled when any of these conditions are true:
+                # - we're globally disabling 3D features (enabled==False)
+                # - the current molecule was created via the "skip chemistry checks" XYZ path
+                # - a prior chemistry check was attempted and failed
+                if action_name == 'optimize_3d_button':
+                    try:
+                        # If we're disabling all 3D features, ensure Optimize is disabled
+                        if not enabled:
+                            getattr(self, action_name).setEnabled(False)
+                            continue
+
+                        # If the current molecule was marked as XYZ-derived (skip path), keep Optimize disabled
+                        if getattr(self, 'is_xyz_derived', False):
+                            getattr(self, action_name).setEnabled(False)
+                            continue
+
+                        # If a chemistry check was tried and failed, keep Optimize disabled
+                        if getattr(self, 'chem_check_tried', False) and getattr(self, 'chem_check_failed', False):
+                            getattr(self, action_name).setEnabled(False)
+                            continue
+
+                        # Otherwise enable/disable according to the requested global flag
+                        getattr(self, action_name).setEnabled(bool(enabled))
+                    except Exception:
+                        pass
+                else:
+                    try:
+                        getattr(self, action_name).setEnabled(enabled)
+                    except Exception:
+                        pass
+        
+        # 3D Selectボタンは常に有効にする
+        if hasattr(self, 'measurement_action'):
+            self.measurement_action.setEnabled(True)
+        
+        # 3D Dragボタンも常に有効にする
+        if hasattr(self, 'edit_3d_action'):
+            self.edit_3d_action.setEnabled(True)
+        
+        # 3D編集機能も含める
+        if enabled:
+            self._enable_3d_edit_actions(True)
+        else:
+            self._enable_3d_edit_actions(False)
+
+
+
+    def _enter_3d_viewer_ui_mode(self):
+        """3DビューアモードのUI状態に設定する"""
+        self.is_2d_editable = False
+        self.cleanup_button.setEnabled(False)
+        self.convert_button.setEnabled(False)
+        for action in self.tool_group.actions():
+            action.setEnabled(False)
+        if hasattr(self, 'other_atom_action'):
+            self.other_atom_action.setEnabled(False)
+        
+        self.minimize_2d_panel()
+
+        # 3D関連機能を統一的に有効化
+        self._enable_3d_features(True)
+
+
+
+    def restore_ui_for_editing(self):
+        """Enables all 2D editing UI elements."""
+        self.is_2d_editable = True
+        self.restore_2d_panel()
+        self.cleanup_button.setEnabled(True)
+        self.convert_button.setEnabled(True)
+
+        for action in self.tool_group.actions():
+            action.setEnabled(True)
+        
+        if hasattr(self, 'other_atom_action'):
+            self.other_atom_action.setEnabled(True)
+            
+        # 2Dモードに戻る時は3D編集機能を統一的に無効化
+        self._enable_3d_edit_actions(False)
+
+
+
+    def minimize_2d_panel(self):
+        """2Dパネルを最小化（非表示に）する"""
+        sizes = self.splitter.sizes()
+        # すでに最小化されていなければ実行
+        if sizes[0] > 0:
+            total_width = sum(sizes)
+            self.splitter.setSizes([0, total_width])
+
+
+
+    def restore_2d_panel(self):
+        """最小化された2Dパネルを元のサイズに戻す"""
+        sizes = self.splitter.sizes()
+        
+        # sizesリストが空でないことを確認してからアクセスする
+        if sizes and sizes[0] == 0:
+            self.splitter.setSizes([600, 600])
+
+
+
+    def set_panel_layout(self, left_percent, right_percent):
+        """パネルレイアウトを指定した比率に設定する"""
+        if left_percent + right_percent != 100:
+            return
+        
+        total_width = self.splitter.width()
+        if total_width <= 0:
+            total_width = 1200  # デフォルト幅
+        
+        left_width = int(total_width * left_percent / 100)
+        right_width = int(total_width * right_percent / 100)
+        
+        self.splitter.setSizes([left_width, right_width])
+        
+        # ユーザーにフィードバック表示
+        self.statusBar().showMessage(
+            f"Panel layout set to {left_percent}% : {right_percent}%", 
+            2000
+        )
+
+
+
+    def toggle_2d_panel(self):
+        """2Dパネルの表示/非表示を切り替える"""
+        sizes = self.splitter.sizes()
+        if not sizes:
+            return
+            
+        if sizes[0] == 0:
+            # 2Dパネルが非表示の場合は表示
+            self.restore_2d_panel()
+            self.statusBar().showMessage("2D panel restored", 1500)
+        else:
+            # 2Dパネルが表示されている場合は非表示
+            self.minimize_2d_panel()
+            self.statusBar().showMessage("2D panel minimized", 1500)
+
+
+
+    def on_splitter_moved(self, pos, index):
+        """スプリッターが移動された時のフィードバック表示"""
+        sizes = self.splitter.sizes()
+        if len(sizes) >= 2:
+            total = sum(sizes)
+            if total > 0:
+                left_percent = round(sizes[0] * 100 / total)
+                right_percent = round(sizes[1] * 100 / total)
+                
+                # 現在の比率をツールチップで表示
+                if hasattr(self.splitter, 'handle'):
+                    handle = self.splitter.handle(1)
+                    if handle:
+                        handle.setToolTip(f"2D: {left_percent}% | 3D: {right_percent}%")
+
+
+
+    def setup_splitter_tooltip(self):
+        """スプリッターハンドルの初期ツールチップを設定"""
+        handle = self.splitter.handle(1)
+        if handle:
+            handle.setToolTip("Drag to resize panels | Ctrl+1/2/3 for presets | Ctrl+H to toggle 2D panel")
+            # 初期サイズ比率も表示
+            self.on_splitter_moved(0, 0)
+
+