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

moleditpy_linux/main.py

@@ -0,0 +1,37 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+
+"""
+MoleditPy — A Python-based molecular editing software
+
+Author: Hiromichi Yokoyama
+License: Apache-2.0 license
+Repo: https://github.com/HiroYokoyama/python_molecular_editor
+DOI 10.5281/zenodo.17268532
+"""
+
+
+import sys
+import ctypes
+
+from PyQt6.QtWidgets import QApplication
+
+try:
+    # When executed as part of the package (python -m moleditpy)
+    from .modules.main_window import MainWindow
+except Exception:
+    # When executed as a standalone script (python main.py) the package-relative
+    # import won't work; fall back to absolute import that works with sys.path
+    from modules.main_window import MainWindow
+
+def main():
+    # --- Windows タスクバーアイコンのための追加処理 ---
+    if sys.platform == 'win32':
+        myappid = 'hyoko.moleditpy.1.0' # アプリケーション固有のID（任意）
+        ctypes.windll.shell32.SetCurrentProcessExplicitAppUserModelID(myappid)
+
+    app = QApplication(sys.argv)
+    file_path = sys.argv[1] if len(sys.argv) > 1 else None
+    window = MainWindow(initial_file=file_path)
+    window.show()
+    sys.exit(app.exec())

moleditpy_linux/modules/__init__.py

@@ -0,0 +1,29 @@
+# Open Babel is disabled for Linux version
+OBABEL_AVAILABLE = False
+
+# 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
+
+def sip_isdeleted_safe(obj) -> bool:
+    """Return True if sip reports the given wrapper object as deleted.
+
+    This function is conservative: if SIP isn't available or any error
+    occurs while checking, it returns False (i.e. not deleted) so that the
+    caller can continue other lightweight guards (like checking scene()).
+    """
+    try:
+        if _sip_isdeleted is None:
+            return False
+        return bool(_sip_isdeleted(obj))
+    except Exception:
+        return False
+

moleditpy_linux/modules/about_dialog.py

@@ -0,0 +1,92 @@
+from PyQt6.QtWidgets import (
+    QDialog, QVBoxLayout, QLabel, QPushButton, QHBoxLayout
+)
+from PyQt6.QtGui import QPixmap, QPainter, QPen, QCursor
+from PyQt6.QtCore import Qt
+import os
+try:
+    from .constants import VERSION
+except Exception:
+    from modules.constants import VERSION
+
+class AboutDialog(QDialog):
+    def __init__(self, main_window, parent=None):
+        super().__init__(parent)
+        self.main_window = main_window
+        self.setWindowTitle("About MoleditPy")
+        self.setFixedSize(250, 300)
+        self.init_ui()
+    
+    def init_ui(self):
+        layout = QVBoxLayout(self)
+        
+        # Create a clickable image label
+        self.image_label = QLabel()
+        self.image_label.setAlignment(Qt.AlignmentFlag.AlignCenter)
+        
+        # Load the original icon image
+        icon_path = os.path.join(os.path.dirname(__file__), 'assets', 'icon.png')
+        if os.path.exists(icon_path):
+            original_pixmap = QPixmap(icon_path)
+            # Scale to 2x size (160x160)
+            pixmap = original_pixmap.scaled(160, 160, Qt.AspectRatioMode.KeepAspectRatio, Qt.TransformationMode.SmoothTransformation)
+        else:
+            # Fallback: create a simple placeholder if icon.png not found
+            pixmap = QPixmap(160, 160)
+            pixmap.fill(Qt.GlobalColor.lightGray)
+            painter = QPainter(pixmap)
+            painter.setPen(QPen(Qt.GlobalColor.black, 2))
+            painter.drawText(pixmap.rect(), Qt.AlignmentFlag.AlignCenter, "MoleditPy")
+            painter.end()
+        
+        self.image_label.setPixmap(pixmap)
+        try:
+            self.image_label.setCursor(QCursor(Qt.CursorShape.ArrowCursor))
+        except Exception:
+            pass
+
+        self.image_label.mousePressEvent = self.image_mouse_press_event
+        
+        layout.addWidget(self.image_label)
+        
+        # Add text information
+        info_text = f"MoleditPy for Linux Ver. {VERSION}\nAuthor: Hiromichi Yokoyama\nLicense: Apache-2.0"
+        info_label = QLabel(info_text)
+        info_label.setAlignment(Qt.AlignmentFlag.AlignCenter)
+        layout.addWidget(info_label)
+        
+        # Add OK button
+        ok_button = QPushButton("OK")
+        ok_button.setFixedSize(80, 30)  # 小さいサイズに固定
+        ok_button.clicked.connect(self.accept)
+        
+        # Center the button
+        button_layout = QHBoxLayout()
+        button_layout.addStretch()
+        button_layout.addWidget(ok_button)
+        button_layout.addStretch()
+        layout.addLayout(button_layout)
+    
+    def image_clicked(self, event):
+        """Easter egg: Clear all and load bipyrimidine from SMILES"""
+        # Clear the current scene
+        self.main_window.clear_all()
+
+        bipyrimidine_smiles = "C1=CN=C(N=C1)C2=NC=CC=N2"
+        self.main_window.load_from_smiles(bipyrimidine_smiles)
+
+        # Close the dialog
+        self.accept()
+
+    def image_mouse_press_event(self, event):
+        """Handle mouse press on the image: trigger easter egg only for right-click."""
+        try:
+            if event.button() == Qt.MouseButton.RightButton:
+                self.image_clicked(event)
+            else:
+                event.ignore()
+        except Exception:
+            try:
+                event.ignore()
+            except Exception:
+                pass

moleditpy_linux/modules/align_plane_dialog.py

@@ -0,0 +1,281 @@
+from PyQt6.QtWidgets import (
+    QDialog, QVBoxLayout, QLabel, QHBoxLayout, QPushButton, QMessageBox
+)
+from PyQt6.QtCore import Qt
+import numpy as np
+
+try:
+    from .dialog3_d_picking_mixin import Dialog3DPickingMixin
+except Exception:
+    from modules.dialog3_d_picking_mixin import Dialog3DPickingMixin
+
+class AlignPlaneDialog(Dialog3DPickingMixin, QDialog):
+    def __init__(self, mol, main_window, plane, preselected_atoms=None, parent=None):
+        QDialog.__init__(self, parent)
+        Dialog3DPickingMixin.__init__(self)
+        self.mol = mol
+        self.main_window = main_window
+        self.plane = plane
+        self.selected_atoms = set()
+        
+        # 事前選択された原子を追加
+        if preselected_atoms:
+            self.selected_atoms.update(preselected_atoms)
+        
+        self.init_ui()
+        
+        # 事前選択された原子にラベルを追加
+        if self.selected_atoms:
+            self.show_atom_labels()
+            self.update_display()
+    
+    def init_ui(self):
+        plane_names = {'xy': 'XY', 'xz': 'XZ', 'yz': 'YZ'}
+        self.setWindowTitle(f"Align to {plane_names[self.plane]} Plane")
+        self.setModal(False)  # モードレスにしてクリックを阻害しない
+        self.setWindowFlags(Qt.WindowType.Window | Qt.WindowType.WindowStaysOnTopHint)  # 常に前面表示
+        layout = QVBoxLayout(self)
+        
+        # Instructions
+        instruction_label = QLabel(f"Click atoms in the 3D view to select them for align to the {plane_names[self.plane]} plane. At least 3 atoms are required.")
+        instruction_label.setWordWrap(True)
+        layout.addWidget(instruction_label)
+        
+        # Selected atoms display
+        self.selection_label = QLabel("No atoms selected")
+        layout.addWidget(self.selection_label)
+        
+        # Buttons
+        button_layout = QHBoxLayout()
+        self.clear_button = QPushButton("Clear Selection")
+        self.clear_button.clicked.connect(self.clear_selection)
+        button_layout.addWidget(self.clear_button)
+        
+        # Select all atoms button
+        self.select_all_button = QPushButton("Select All Atoms")
+        self.select_all_button.setToolTip("Select all atoms in the molecule for alignment")
+        self.select_all_button.clicked.connect(self.select_all_atoms)
+        button_layout.addWidget(self.select_all_button)
+        
+        button_layout.addStretch()
+        
+        self.apply_button = QPushButton("Apply align")
+        self.apply_button.clicked.connect(self.apply_PlaneAlign)
+        self.apply_button.setEnabled(False)
+        button_layout.addWidget(self.apply_button)
+
+        close_button = QPushButton("Close")
+        close_button.clicked.connect(self.reject)
+        button_layout.addWidget(close_button)
+        
+        layout.addLayout(button_layout)
+        
+        # Connect to main window's picker
+        self.picker_connection = None
+        self.enable_picking()
+    
+    def enable_picking(self):
+        """3Dビューでの原子選択を有効にする"""
+        self.main_window.plotter.interactor.installEventFilter(self)
+        self.picking_enabled = True
+    
+    def disable_picking(self):
+        """3Dビューでの原子選択を無効にする"""
+        if hasattr(self, 'picking_enabled') and self.picking_enabled:
+            self.main_window.plotter.interactor.removeEventFilter(self)
+            self.picking_enabled = False
+    
+    def on_atom_picked(self, atom_idx):
+        """原子がピックされたときの処理"""
+        if atom_idx in self.selected_atoms:
+            self.selected_atoms.remove(atom_idx)
+        else:
+            self.selected_atoms.add(atom_idx)
+        
+        # 原子ラベルを表示
+        self.show_atom_labels()
+        self.update_display()
+    
+    def keyPressEvent(self, event):
+        """キーボードイベントを処理"""
+        if event.key() == Qt.Key.Key_Return or event.key() == Qt.Key.Key_Enter:
+            if self.apply_button.isEnabled():
+                self.apply_PlaneAlign()
+            event.accept()
+        else:
+            super().keyPressEvent(event)
+    
+    def clear_selection(self):
+        """選択をクリア"""
+        self.selected_atoms.clear()
+        self.clear_atom_labels()
+        self.update_display()
+    
+    def select_all_atoms(self):
+        """Select all atoms in the current molecule and update labels/UI."""
+        try:
+            # Prefer RDKit molecule if available
+            if hasattr(self, 'mol') and self.mol is not None:
+                try:
+                    n = self.mol.GetNumAtoms()
+                    # create a set of indices [0..n-1]
+                    self.selected_atoms = set(range(n))
+                except Exception:
+                    # fallback to main_window data map
+                    self.selected_atoms = set(self.main_window.data.atoms.keys()) if hasattr(self.main_window, 'data') else set()
+            else:
+                # fallback to main_window data map
+                self.selected_atoms = set(self.main_window.data.atoms.keys()) if hasattr(self.main_window, 'data') else set()
+
+            # Update labels and display
+            self.show_atom_labels()
+            self.update_display()
+
+        except Exception as e:
+            QMessageBox.warning(self, "Warning", f"Failed to select all atoms: {e}")
+    
+    def update_display(self):
+        """表示を更新"""
+        count = len(self.selected_atoms)
+        if count == 0:
+            self.selection_label.setText("Click atoms to select for align (minimum 3 required)")
+            self.apply_button.setEnabled(False)
+        else:
+            atom_list = sorted(self.selected_atoms)
+            atom_display = []
+            for i, atom_idx in enumerate(atom_list):
+                symbol = self.mol.GetAtomWithIdx(atom_idx).GetSymbol()
+                atom_display.append(f"#{i+1}: {symbol}({atom_idx})")
+            
+            self.selection_label.setText(f"Selected {count} atoms: {', '.join(atom_display)}")
+            self.apply_button.setEnabled(count >= 3)
+    
+    def show_atom_labels(self):
+        """選択された原子にラベルを表示"""
+        # 既存のラベルをクリア
+        self.clear_atom_labels()
+        
+        # 新しいラベルを表示
+        if not hasattr(self, 'selection_labels'):
+            self.selection_labels = []
+            
+        if self.selected_atoms:
+            sorted_atoms = sorted(self.selected_atoms)
+            
+            for i, atom_idx in enumerate(sorted_atoms):
+                pos = self.main_window.atom_positions_3d[atom_idx]
+                label_text = f"#{i+1}"
+                
+                # ラベルを追加
+                label_actor = self.main_window.plotter.add_point_labels(
+                    [pos], [label_text], 
+                    point_size=20, 
+                    font_size=12,
+                    text_color='blue',
+                    always_visible=True
+                )
+                self.selection_labels.append(label_actor)
+    
+    def clear_atom_labels(self):
+        """原子ラベルをクリア"""
+        if hasattr(self, 'selection_labels'):
+            for label_actor in self.selection_labels:
+                try:
+                    self.main_window.plotter.remove_actor(label_actor)
+                except:
+                    pass
+            self.selection_labels = []
+    
+    def apply_PlaneAlign(self):
+        """alignを適用（回転ベース）"""
+        if len(self.selected_atoms) < 3:
+            QMessageBox.warning(self, "Warning", "Please select at least 3 atoms for align.")
+            return
+        try:
+
+            # 選択された原子の位置を取得
+            selected_indices = list(self.selected_atoms)
+            selected_positions = self.main_window.atom_positions_3d[selected_indices].copy()
+
+            # 重心を計算
+            centroid = np.mean(selected_positions, axis=0)
+
+            # 重心を原点に移動
+            centered_positions = selected_positions - centroid
+
+            # 主成分分析で最適な平面を見つける
+            # 選択された原子の座標の共分散行列を計算
+            cov_matrix = np.cov(centered_positions.T)
+            eigenvalues, eigenvectors = np.linalg.eigh(cov_matrix)
+
+            # 固有値が最も小さい固有ベクトルが平面の法線方向
+            normal_vector = eigenvectors[:, 0]  # 最小固有値に対応する固有ベクトル
+
+            # 目標の平面の法線ベクトルを定義
+            if self.plane == 'xy':
+                target_normal = np.array([0, 0, 1])  # Z軸方向
+            elif self.plane == 'xz':
+                target_normal = np.array([0, 1, 0])  # Y軸方向
+            elif self.plane == 'yz':
+                target_normal = np.array([1, 0, 0])  # X軸方向
+
+            # 法線ベクトルの向きを調整（内積が正になるように）
+            if np.dot(normal_vector, target_normal) < 0:
+                normal_vector = -normal_vector
+
+            # 回転軸と回転角度を計算
+            rotation_axis = np.cross(normal_vector, target_normal)
+            rotation_axis_norm = np.linalg.norm(rotation_axis)
+
+            if rotation_axis_norm > 1e-10:  # 回転が必要な場合
+                rotation_axis = rotation_axis / rotation_axis_norm
+                cos_angle = np.dot(normal_vector, target_normal)
+                cos_angle = np.clip(cos_angle, -1.0, 1.0)
+                rotation_angle = np.arccos(cos_angle)
+
+                # Rodrigues回転公式を使用して全分子を回転
+                def rodrigues_rotation(v, axis, angle):
+                    cos_a = np.cos(angle)
+                    sin_a = np.sin(angle)
+                    return v * cos_a + np.cross(axis, v) * sin_a + axis * np.dot(axis, v) * (1 - cos_a)
+
+                # 分子全体を回転させる
+                conf = self.mol.GetConformer()
+                for i in range(self.mol.GetNumAtoms()):
+                    current_pos = np.array(conf.GetAtomPosition(i))
+                    # 重心基準で回転
+                    centered_pos = current_pos - centroid
+                    rotated_pos = rodrigues_rotation(centered_pos, rotation_axis, rotation_angle)
+                    new_pos = rotated_pos + centroid
+                    conf.SetAtomPosition(i, new_pos.tolist())
+                    self.main_window.atom_positions_3d[i] = new_pos
+
+            # 3D表示を更新
+            self.main_window.draw_molecule_3d(self.mol)
+
+            # キラルラベルを更新
+            self.main_window.update_chiral_labels()
+
+            # Undo状態を保存
+            self.main_window.push_undo_state()
+
+        except Exception as e:
+            QMessageBox.critical(self, "Error", f"Failed to apply align: {str(e)}")
+    
+    def closeEvent(self, event):
+        """ダイアログが閉じられる時の処理"""
+        self.clear_atom_labels()
+        self.disable_picking()
+        super().closeEvent(event)
+    
+    def reject(self):
+        """キャンセル時の処理"""
+        self.clear_atom_labels()
+        self.disable_picking()
+        super().reject()
+    
+    def accept(self):
+        """OK時の処理"""
+        self.clear_atom_labels()
+        self.disable_picking()
+        super().accept()