MoleditPy 2.1.1__py3-none-any.whl → 2.2.0a0__py3-none-any.whl

moleditpy/modules/main_window_view_3d.py

@@ -120,8 +120,25 @@ class MainWindowView3d(object):
 
 
     def draw_molecule_3d(self, mol):
+        """Dispatch to custom style or standard drawing."""
+        mw = self.mw if hasattr(self, 'mw') else self
+        
+        if hasattr(mw, 'plugin_manager') and hasattr(mw.plugin_manager, 'custom_3d_styles'):
+             if hasattr(self, 'current_3d_style') and self.current_3d_style in mw.plugin_manager.custom_3d_styles:
+                 handler = mw.plugin_manager.custom_3d_styles[self.current_3d_style]['callback']
+                 try:
+                     handler(mw, mol)
+                     return
+                 except Exception as e:
+                     logging.error(f"Error in custom 3d style '{self.current_3d_style}': {e}")
+        
+        self.draw_standard_3d_style(mol)
+
+    def draw_standard_3d_style(self, mol, style_override=None):
         """3D 分子を描画し、軸アクターの参照をクリアする（軸の再制御は apply_3d_settings に任せる）"""
         
+        current_style = style_override if style_override else self.current_3d_style
+
         # 測定選択をクリア（分子が変更されたため）
         if hasattr(self, 'measurement_mode'):
             self.clear_measurement_selection()
@@ -192,16 +209,26 @@ class MainWindowView3d(object):
         sym = [a.GetSymbol() for a in mol_to_draw.GetAtoms()]
         col = np.array([CPK_COLORS_PV.get(s, [0.5, 0.5, 0.5]) for s in sym])
 
+        # Apply plugin color overrides
+        if hasattr(self, '_plugin_color_overrides') and self._plugin_color_overrides:
+            for atom_idx, hex_color in self._plugin_color_overrides.items():
+                if 0 <= atom_idx < len(col):
+                    try:
+                        c = QColor(hex_color)
+                        col[atom_idx] = [c.redF(), c.greenF(), c.blueF()]
+                    except Exception:
+                        pass
+
         # スタイルに応じて原子の半径を設定（設定から読み込み）
-        if self.current_3d_style == 'cpk':
+        if current_style == 'cpk':
             atom_scale = self.settings.get('cpk_atom_scale', 1.0)
             resolution = self.settings.get('cpk_resolution', 32)
             rad = np.array([pt.GetRvdw(pt.GetAtomicNumber(s)) * atom_scale for s in sym])
-        elif self.current_3d_style == 'wireframe':
+        elif current_style == 'wireframe':
             # Wireframeでは原子を描画しないので、この設定は実際には使用されない
             resolution = self.settings.get('wireframe_resolution', 6)
             rad = np.array([0.01 for s in sym])  # 極小値（使用されない）
-        elif self.current_3d_style == 'stick':
+        elif current_style == 'stick':
             atom_radius = self.settings.get('stick_bond_radius', 0.15)  # Use bond radius for atoms
             resolution = self.settings.get('stick_resolution', 16)
             rad = np.array([atom_radius for s in sym])
@@ -223,9 +250,9 @@ class MainWindowView3d(object):
         )
 
         # Wireframeスタイルの場合は原子を描画しない
-        if self.current_3d_style != 'wireframe':
+        if current_style != 'wireframe':
             # Stickモードで末端二重結合・三重結合の原子を分裂させるための処理
-            if self.current_3d_style == 'stick':
+            if current_style == 'stick':
                 # 末端原子（次数1）で多重結合を持つものを検出
                 split_atoms = []  # (atom_idx, bond_order, offset_vecs)
                 skip_atoms = set()  # スキップする原子のインデックス
@@ -354,12 +381,12 @@ class MainWindowView3d(object):
 
 
         # ボンドの描画（ball_and_stick、wireframe、stickで描画）
-        if self.current_3d_style in ['ball_and_stick', 'wireframe', 'stick']:
+        if current_style in ['ball_and_stick', 'wireframe', 'stick']:
             # スタイルに応じてボンドの太さと解像度を設定（設定から読み込み）
-            if self.current_3d_style == 'wireframe':
+            if current_style == 'wireframe':
                 cyl_radius = self.settings.get('wireframe_bond_radius', 0.01)
                 bond_resolution = self.settings.get('wireframe_resolution', 6)
-            elif self.current_3d_style == 'stick':
+            elif current_style == 'stick':
                 cyl_radius = self.settings.get('stick_bond_radius', 0.15)
                 bond_resolution = self.settings.get('stick_resolution', 16)
             else:  # ball_and_stick
@@ -368,7 +395,7 @@ class MainWindowView3d(object):
             
             # Ball and Stick用の共通色
             bs_bond_rgb = [127, 127, 127]
-            if self.current_3d_style == 'ball_and_stick':
+            if current_style == 'ball_and_stick':
                 try:
                     bs_hex = self.settings.get('ball_stick_bond_color', '#7F7F7F')
                     q = QColor(bs_hex)
@@ -401,6 +428,28 @@ class MainWindowView3d(object):
                 begin_color_rgb = [int(c * 255) for c in begin_color]
                 end_color_rgb = [int(c * 255) for c in end_color]
 
+                # Check for plugin override
+                bond_idx = bond.GetIdx()
+                # Override handling: if set, force both ends and uniform color to this value
+                if hasattr(self, '_plugin_bond_color_overrides') and bond_idx in self._plugin_bond_color_overrides:
+                     try:
+                         # Expecting hex string
+                         hex_c = self._plugin_bond_color_overrides[bond_idx]
+                         c_obj = QColor(hex_c)
+                         ov_rgb = [c_obj.red(), c_obj.green(), c_obj.blue()]
+                         begin_color_rgb = ov_rgb
+                         end_color_rgb = ov_rgb
+                         # Also override uniform color in case style uses it
+                         # We need to use a local variable for this iteration instead of the global bs_bond_rgb
+                         # But wait, bs_bond_rgb is defined outside loop.
+                         # We can define local_bs_bond_rgb
+                     except Exception:
+                         pass
+                
+                # Determine effective uniform color for this bond
+                local_bs_bond_rgb = begin_color_rgb if (hasattr(self, '_plugin_bond_color_overrides') and bond_idx in self._plugin_bond_color_overrides) else bs_bond_rgb
+
+
                 # セグメント追加用ヘルパー関数
                 def add_segment(p1, p2, radius, color_rgb):
                     nonlocal current_point_idx
@@ -416,14 +465,20 @@ class MainWindowView3d(object):
 
                 # Get CPK bond color setting once for all bond types
                 use_cpk_bond = self.settings.get('ball_stick_use_cpk_bond_color', False)
+                # If overwritten, treat as if we want to show that color (effectively behave like CPK_Split but with same color, or Uniform).
+                # To be robust, if overwritten, we can force "use_cpk_bond" logic but with our same colors?
+                # Actually, if overridden, we probably want the whole bond to be that color. 
+                
+                is_overridden = hasattr(self, '_plugin_bond_color_overrides') and bond_idx in self._plugin_bond_color_overrides
 
                 if bt == Chem.rdchem.BondType.SINGLE or bt == Chem.rdchem.BondType.AROMATIC:
-                    if self.current_3d_style == 'ball_and_stick' and not use_cpk_bond:
-                        # 単一セグメント (Uniform color)
-                        add_segment(sp, ep, cyl_radius, bs_bond_rgb)
-                        self._3d_color_map[f'bond_{bond_counter}'] = bs_bond_rgb
+                    if current_style == 'ball_and_stick' and not use_cpk_bond and not is_overridden:
+                        # 単一セグメント (Uniform color) - Default behavior
+                        add_segment(sp, ep, cyl_radius, local_bs_bond_rgb)
+                        self._3d_color_map[f'bond_{bond_counter}'] = local_bs_bond_rgb
                     else:
-                        # 分割セグメント (CPK split colors)
+                        # 分割セグメント (CPK split colors OR Overridden uniform)
+                        # If overridden, begin/end are same, so this produces a uniform looking bond split in middle
                         mid_point = (sp + ep) / 2
                         add_segment(sp, mid_point, cyl_radius, begin_color_rgb)
                         add_segment(mid_point, ep, cyl_radius, end_color_rgb)
@@ -434,13 +489,13 @@ class MainWindowView3d(object):
                     # 多重結合のパラメータ計算
                     v1 = d / h
                     # モデルごとの半径ファクターを適用
-                    if self.current_3d_style == 'ball_and_stick':
+                    if current_style == 'ball_and_stick':
                         double_radius_factor = self.settings.get('ball_stick_double_bond_radius_factor', 0.8)
                         triple_radius_factor = self.settings.get('ball_stick_triple_bond_radius_factor', 0.75)
-                    elif self.current_3d_style == 'wireframe':
+                    elif current_style == 'wireframe':
                         double_radius_factor = self.settings.get('wireframe_double_bond_radius_factor', 0.8)
                         triple_radius_factor = self.settings.get('wireframe_triple_bond_radius_factor', 0.75)
-                    elif self.current_3d_style == 'stick':
+                    elif current_style == 'stick':
                         double_radius_factor = self.settings.get('stick_double_bond_radius_factor', 0.60)
                         triple_radius_factor = self.settings.get('stick_triple_bond_radius_factor', 0.40)
                     else:
@@ -448,13 +503,13 @@ class MainWindowView3d(object):
                         triple_radius_factor = 0.75
                     
                     # 設定からオフセットファクターを取得（モデルごと）
-                    if self.current_3d_style == 'ball_and_stick':
+                    if current_style == 'ball_and_stick':
                         double_offset_factor = self.settings.get('ball_stick_double_bond_offset_factor', 2.0)
                         triple_offset_factor = self.settings.get('ball_stick_triple_bond_offset_factor', 2.0)
-                    elif self.current_3d_style == 'wireframe':
+                    elif current_style == 'wireframe':
                         double_offset_factor = self.settings.get('wireframe_double_bond_offset_factor', 3.0)
                         triple_offset_factor = self.settings.get('wireframe_triple_bond_offset_factor', 3.0)
-                    elif self.current_3d_style == 'stick':
+                    elif current_style == 'stick':
                         double_offset_factor = self.settings.get('stick_double_bond_offset_factor', 1.5)
                         triple_offset_factor = self.settings.get('stick_triple_bond_offset_factor', 1.0)
                     else:
@@ -471,11 +526,11 @@ class MainWindowView3d(object):
                         p2_start = sp - off_dir * (s_double / 2)
                         p2_end = ep - off_dir * (s_double / 2)
 
-                        if self.current_3d_style == 'ball_and_stick' and not use_cpk_bond:
-                            add_segment(p1_start, p1_end, r, bs_bond_rgb)
-                            add_segment(p2_start, p2_end, r, bs_bond_rgb)
-                            self._3d_color_map[f'bond_{bond_counter}_1'] = bs_bond_rgb
-                            self._3d_color_map[f'bond_{bond_counter}_2'] = bs_bond_rgb
+                        if current_style == 'ball_and_stick' and not use_cpk_bond and not is_overridden:
+                            add_segment(p1_start, p1_end, r, local_bs_bond_rgb)
+                            add_segment(p2_start, p2_end, r, local_bs_bond_rgb)
+                            self._3d_color_map[f'bond_{bond_counter}_1'] = local_bs_bond_rgb
+                            self._3d_color_map[f'bond_{bond_counter}_2'] = local_bs_bond_rgb
                         else:
                             mid1 = (p1_start + p1_end) / 2
                             mid2 = (p2_start + p2_end) / 2
@@ -497,9 +552,9 @@ class MainWindowView3d(object):
                         s_triple = cyl_radius * triple_offset_factor
 
                         # Center
-                        if self.current_3d_style == 'ball_and_stick' and not use_cpk_bond:
-                            add_segment(sp, ep, r, bs_bond_rgb)
-                            self._3d_color_map[f'bond_{bond_counter}_1'] = bs_bond_rgb
+                        if current_style == 'ball_and_stick' and not use_cpk_bond and not is_overridden:
+                            add_segment(sp, ep, r, local_bs_bond_rgb)
+                            self._3d_color_map[f'bond_{bond_counter}_1'] = local_bs_bond_rgb
                         else:
                             mid = (sp + ep) / 2
                             add_segment(sp, mid, r, begin_color_rgb)
@@ -513,10 +568,10 @@ class MainWindowView3d(object):
                             p_start = sp + offset
                             p_end = ep + offset
                             
-                            if self.current_3d_style == 'ball_and_stick' and not use_cpk_bond:
-                                add_segment(p_start, p_end, r, bs_bond_rgb)
+                            if current_style == 'ball_and_stick' and not use_cpk_bond and not is_overridden:
+                                add_segment(p_start, p_end, r, local_bs_bond_rgb)
                                 suffix = '_2' if sign == 1 else '_3'
-                                self._3d_color_map[f'bond_{bond_counter}{suffix}'] = bs_bond_rgb
+                                self._3d_color_map[f'bond_{bond_counter}{suffix}'] = local_bs_bond_rgb
                             else:
                                 mid = (p_start + p_end) / 2
                                 add_segment(p_start, mid, r, begin_color_rgb)
@@ -590,11 +645,11 @@ class MainWindowView3d(object):
                     ring_radius = np.mean(distances) * 0.55  # Slightly smaller
                     
                     # Get bond radius from current style settings for torus thickness
-                    if self.current_3d_style == 'stick':
+                    if current_style == 'stick':
                         bond_radius = self.settings.get('stick_bond_radius', 0.15)
-                    elif self.current_3d_style == 'ball_and_stick':
+                    elif current_style == 'ball_and_stick':
                         bond_radius = self.settings.get('ball_stick_bond_radius', 0.1)
-                    elif self.current_3d_style == 'wireframe':
+                    elif current_style == 'wireframe':
                         bond_radius = self.settings.get('wireframe_bond_radius', 0.01)
                     else:
                         bond_radius = 0.1  # Default
@@ -635,7 +690,7 @@ class MainWindowView3d(object):
                     atom_symbols = [mol_to_draw.GetAtomWithIdx(idx).GetSymbol() for idx in ring]
                     most_common_symbol = Counter(atom_symbols).most_common(1)[0][0] if atom_symbols else None
                     
-                    if self.current_3d_style == 'ball_and_stick':
+                    if current_style == 'ball_and_stick':
                         # Check if using CPK bond colors
                         use_cpk = self.settings.get('ball_stick_use_cpk_bond_color', False)
                         if use_cpk:
@@ -1446,3 +1501,35 @@ class MainWindowView3d(object):
 
 
 
+
+    def update_bond_color_override(self, bond_idx, hex_color):
+        """Plugin API helper to override bond color."""
+        if not hasattr(self, '_plugin_bond_color_overrides'):
+            self._plugin_bond_color_overrides = {}
+            
+        if hex_color is None:
+            if bond_idx in self._plugin_bond_color_overrides:
+                del self._plugin_bond_color_overrides[bond_idx]
+        else:
+            self._plugin_bond_color_overrides[bond_idx] = hex_color
+
+        if self.current_mol:
+            self.draw_molecule_3d(self.current_mol)
+
+    def update_atom_color_override(self, atom_index, color_hex):
+        """Plugin helper to update specific atom color override."""
+        if not hasattr(self, '_plugin_color_overrides'):
+            self._plugin_color_overrides = {}
+        
+        if color_hex is None:
+            if atom_index in self._plugin_color_overrides:
+                del self._plugin_color_overrides[atom_index]
+        else:
+            self._plugin_color_overrides[atom_index] = color_hex
+            
+        if self.current_mol:
+            self.draw_molecule_3d(self.current_mol)
+
+
+
+

moleditpy/modules/molecule_scene.py

@@ -1495,24 +1495,16 @@ class MoleculeScene(QGraphicsScene):
             'atoms_data': atoms,
             'attachment_atom': attachment_atom,
         }
-        # 既存のプレビューアイテムを一旦クリア
+        # 既存のプレビューアイテムを一旦クリア (レガシーな線画描画の消去)
         for item in list(self.items()):
             if isinstance(item, QGraphicsLineItem) and getattr(item, '_is_template_preview', False):
                 self.removeItem(item)
 
-        # Draw preview lines only using calculated points (do not access self.data.atoms)
-        for bond_info in bonds_info:
-            if isinstance(bond_info, (list, tuple)) and len(bond_info) >= 2:
-                i, j = bond_info[0], bond_info[1]
-                order = bond_info[2] if len(bond_info) > 2 else 1
-                # stereo = bond_info[3] if len(bond_info) > 3 else 0
-                if i < len(points) and j < len(points):
-                    line = QGraphicsLineItem(QLineF(points[i], points[j]))
-                    pen = QPen(Qt.black, 2 if order == 2 else 1)
-                    line.setPen(pen)
-                    line._is_template_preview = True  # フラグで区別
-                    self.addItem(line)
-        # Never access self.data.atoms here for preview-only atoms
+        # TemplatePreviewItemを使用して高機能なプレビューを描画
+        self.template_preview.set_user_template_geometry(points, bonds_info, atoms)
+        self.template_preview.show()
+        if self.views():
+            self.views()[0].viewport().update()
 
     def leaveEvent(self, event):
         self.template_preview.hide(); super().leaveEvent(event)

moleditpy/modules/plugin_interface.py

@@ -0,0 +1,204 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+
+"""
+MoleditPy — A Python-based molecular editing software
+
+Author: Hiromichi Yokoyama
+License: GPL-3.0 license
+Repo: https://github.com/HiroYokoyama/python_molecular_editor
+DOI: 10.5281/zenodo.17268532
+"""
+
+from typing import Callable, Optional, Any
+
+class PluginContext:
+    """
+    PluginContext provides a safe interface for plugins to interact with the application.
+    It is passed to the `initialize(context)` function of the plugin.
+    """
+    def __init__(self, manager, plugin_name: str):
+        self._manager = manager
+        self._plugin_name = plugin_name
+
+    def add_menu_action(self, path: str, callback: Callable, text: Optional[str] = None, icon: Optional[str] = None, shortcut: Optional[str] = None):
+        """
+        Register a menu action.
+        
+        Args:
+            path: Menu path, e.g., "File/Import", "Edit", or "MyPlugin" (top level).
+            callback: Function to call when triggered.
+            text: Label for the action (defaults to last part of path if None).
+            icon: Path to icon or icon name (optional).
+            shortcut: Keyboard shortcut (optional).
+        """
+        self._manager.register_menu_action(self._plugin_name, path, callback, text, icon, shortcut)
+
+    def add_toolbar_action(self, callback: Callable, text: str, icon: Optional[str] = None, tooltip: Optional[str] = None):
+        """
+        Register a toolbar action.
+        """
+        self._manager.register_toolbar_action(self._plugin_name, callback, text, icon, tooltip)
+
+    def register_drop_handler(self, callback: Callable[[str], bool], priority: int = 0):
+        """
+        Register a handler for file drops.
+        
+        Args:
+            callback: Function taking (file_path) -> bool. Returns True if handled.
+            priority: Higher priority handlers are tried first.
+        """
+        self._manager.register_drop_handler(self._plugin_name, callback, priority)
+
+
+
+    def get_3d_controller(self) -> 'Plugin3DController':
+        """
+        Returns a controller to manipulate the 3D scene (e.g. colors).
+        """
+        return Plugin3DController(self._manager.get_main_window())
+
+    def get_main_window(self) -> Any:
+        """
+        Returns the raw MainWindow instance. 
+        Use with caution; prefer specific methods when available.
+        """
+        return self._manager.get_main_window()
+
+    def add_export_action(self, label: str, callback: Callable):
+        """
+        Register a custom export action.
+        
+        Args:
+            label: Text to display in the Export menu (e.g., "Export as MyFormat...").
+            callback: Function to call when triggered.
+        """
+        self._manager.register_export_action(self._plugin_name, label, callback)
+
+    def register_optimization_method(self, method_name: str, callback: Callable[[Any], bool]):
+        """
+        Register a custom 3D optimization method.
+        
+        Args:
+            method_name: Name of the method to display in 3D Optimization menu.
+            callback: Function taking (rdkit_mol) -> bool (success).
+                      Modifies the molecule in-place.
+        """
+        self._manager.register_optimization_method(self._plugin_name, method_name, callback)
+
+    def register_file_opener(self, extension: str, callback: Callable[[str], None]):
+        """
+        Register a handler for opening a specific file extension.
+        
+        Args:
+            extension: File extension including dot, e.g. ".xyz".
+            callback: Function taking (file_path) -> None.
+                      Should load the file into the main window.
+        """
+        self._manager.register_file_opener(self._plugin_name, extension, callback)
+
+    def register_file_opener(self, extension: str, callback: Callable[[str], None]):
+        """
+        Register a handler for opening a specific file extension.
+        
+        Args:
+            extension: File extension including dot, e.g. ".xyz".
+            callback: Function taking (file_path) -> None.
+                      Should load the file into the main window.
+        """
+        self._manager.register_file_opener(self._plugin_name, extension, callback)
+
+    def add_analysis_tool(self, label: str, callback: Callable):
+        """
+        Register a tool in the Analysis menu.
+        
+        Args:
+            label: Text to display in the menu.
+            callback: Function to contact when triggered.
+        """
+        self._manager.register_analysis_tool(self._plugin_name, label, callback)
+
+    def register_save_handler(self, callback: Callable[[], dict]):
+        """
+        Register a callback to save state into the project file.
+        
+        Args:
+            callback: Function returning a dict of serializable data.
+        """
+        self._manager.register_save_handler(self._plugin_name, callback)
+
+    def register_load_handler(self, callback: Callable[[dict], None]):
+        """
+        Register a callback to restore state from the project file.
+        
+        Args:
+            callback: Function receiving the dict of saved data.
+        """
+    def register_load_handler(self, callback: Callable[[dict], None]):
+        """
+        Register a callback to restore state from the project file.
+        
+        Args:
+            callback: Function receiving the dict of saved data.
+        """
+        self._manager.register_load_handler(self._plugin_name, callback)
+
+    def register_3d_context_menu(self, callback: Callable, label: str):
+        """Deprecated: This method does nothing. Kept for backward compatibility."""
+        print(f"Warning: Plugin '{self._plugin_name}' uses deprecated 'register_3d_context_menu'. This API has been removed.")
+
+    def register_3d_style(self, style_name: str, callback: Callable[[Any, Any], None]):
+        """
+        Register a custom 3D rendering style.
+        
+        Args:
+            style_name: Name of the style (must be unique).
+            callback: Function taking (main_window, mol) -> None.
+                      Should fully handle drawing the molecule in the 3D view.
+        """
+        self._manager.register_3d_style(self._plugin_name, style_name, callback)
+
+
+    def add_panel_button(self, text: str, callback: Callable, panel: str = "right"):
+        """
+        Add a button to the bottom control panel.
+        
+        Args:
+            text: Label on the button.
+            callback: Function to call on click.
+            panel: "left" (2D Editor) or "right" (3D Viewer). Default "right".
+        """
+        self._manager.register_panel_button(self._plugin_name, text, callback, panel)
+
+
+
+class Plugin3DController:
+    """Helper to manipulate the 3D scene."""
+    def __init__(self, main_window):
+        self._mw = main_window
+
+    def set_atom_color(self, atom_index: int, color_hex: str):
+        """
+        Set the color of a specific atom in the 3D view.
+        Args:
+            atom_index: RDKit atom index.
+            color_hex: Hex string e.g., "#FF0000".
+        """
+        # This will need to hook into the actual 3D view logic
+        if hasattr(self._mw, 'main_window_view_3d'):
+             # Logic to update color map and trigger redraw
+             # For now we can assume we might need to expose a method in view_3d
+             self._mw.main_window_view_3d.update_atom_color_override(atom_index, color_hex)
+             self._mw.plotter.render()
+
+    def set_bond_color(self, bond_index: int, color_hex: str):
+        """
+        Set the color of a specific bond in the 3D view.
+
+        Args:
+             bond_index: RDKit bond index.
+             color_hex: Hex string e.g., "#00FF00".
+        """
+        if hasattr(self._mw, 'main_window_view_3d'):
+            self._mw.main_window_view_3d.update_bond_color_override(bond_index, color_hex)
+            self._mw.plotter.render()