MoleditPy-linux 2.4.7__py3-none-any.whl → 2.4.9__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- moleditpy_linux/modules/constants.py +1 -1
- moleditpy_linux/modules/main_window_app_state.py +43 -3
- moleditpy_linux/modules/main_window_main_init.py +33 -0
- {moleditpy_linux-2.4.7.dist-info → moleditpy_linux-2.4.9.dist-info}/METADATA +1 -1
- {moleditpy_linux-2.4.7.dist-info → moleditpy_linux-2.4.9.dist-info}/RECORD +9 -9
- {moleditpy_linux-2.4.7.dist-info → moleditpy_linux-2.4.9.dist-info}/WHEEL +0 -0
- {moleditpy_linux-2.4.7.dist-info → moleditpy_linux-2.4.9.dist-info}/entry_points.txt +0 -0
- {moleditpy_linux-2.4.7.dist-info → moleditpy_linux-2.4.9.dist-info}/licenses/LICENSE +0 -0
- {moleditpy_linux-2.4.7.dist-info → moleditpy_linux-2.4.9.dist-info}/top_level.txt +0 -0
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@@ -109,7 +109,21 @@ class MainWindowAppState(object):
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state['version'] = VERSION
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-
if self.current_mol:
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if self.current_mol:
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state['mol_3d'] = self.current_mol.ToBinary()
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# RDKit binary serialization does not preserve custom properties like _original_atom_id.
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# We store them separately to ensure we can restore the 2D-3D link after undo/redo.
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mol_3d_atom_ids = []
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for i in range(self.current_mol.GetNumAtoms()):
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atom = self.current_mol.GetAtomWithIdx(i)
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try:
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if atom.HasProp("_original_atom_id"):
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mol_3d_atom_ids.append(atom.GetIntProp("_original_atom_id"))
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else:
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mol_3d_atom_ids.append(None)
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except Exception:
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mol_3d_atom_ids.append(None)
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state['mol_3d_atom_ids'] = mol_3d_atom_ids
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state['is_3d_viewer_mode'] = not self.is_2d_editable
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@@ -204,6 +218,27 @@ class MainWindowAppState(object):
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self.current_mol = Chem.Mol(loaded_data['mol_3d'])
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# デバッグ:3D構造が有効かチェック
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if self.current_mol and self.current_mol.GetNumAtoms() > 0:
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# Restore _original_atom_id if present in saved state
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if 'mol_3d_atom_ids' in loaded_data:
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atom_ids = loaded_data['mol_3d_atom_ids']
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if len(atom_ids) == self.current_mol.GetNumAtoms():
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for i, aid in enumerate(atom_ids):
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if aid is not None:
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try:
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self.current_mol.GetAtomWithIdx(i).SetIntProp("_original_atom_id", int(aid))
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except Exception:
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pass
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# Re-create atom ID mapping to synchronize 2D atoms with 3D actors
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# This MUST be done before draw_molecule_3d for labels to be correct.
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try:
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self.create_atom_id_mapping()
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self.update_atom_id_menu_text()
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self.update_atom_id_menu_state()
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except Exception:
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pass
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# draw_molecule_3d will use the restored IDs for labels/picking if show_all_atom_info is called.
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self.draw_molecule_3d(self.current_mol)
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self.plotter.reset_camera()
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# 3D関連機能を統一的に有効化
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@@ -254,7 +289,11 @@ class MainWindowAppState(object):
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'atoms': {k: (v['symbol'], v['item'].pos().x(), v['item'].pos().y(), v.get('charge', 0), v.get('radical', 0)) for k, v in self.data.atoms.items()},
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'bonds': {k: (v['order'], v.get('stereo', 0)) for k, v in self.data.bonds.items()},
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'_next_atom_id': self.data._next_atom_id,
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'mol_3d': self.current_mol.ToBinary() if self.current_mol else None
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'mol_3d': self.current_mol.ToBinary() if self.current_mol else None,
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'mol_3d_atom_ids': [
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(a.GetIntProp("_original_atom_id") if a.HasProp("_original_atom_id") else None)
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for a in self.current_mol.GetAtoms()
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] if self.current_mol else None
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}
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last_state_for_comparison = None
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@@ -266,7 +305,8 @@ class MainWindowAppState(object):
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'atoms': {k: (v['symbol'], v['pos'][0], v['pos'][1], v.get('charge', 0), v.get('radical', 0)) for k, v in last_atoms.items()},
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'bonds': {k: (v['order'], v.get('stereo', 0)) for k, v in last_bonds.items()},
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'_next_atom_id': last_state.get('_next_atom_id'),
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'mol_3d': last_state.get('mol_3d', None)
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'mol_3d': last_state.get('mol_3d', None),
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'mol_3d_atom_ids': last_state.get('mol_3d_atom_ids', None)
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}
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if not last_state_for_comparison or current_state_for_comparison != last_state_for_comparison:
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@@ -1838,6 +1838,39 @@ class MainWindowMainInit(object):
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# Add dynamic plugin actions (Legacy + New Registration)
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plugins = self.plugin_manager.discover_plugins(self)
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# --- Update 3D Style Menu with discovered styles ---
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# This menu is built in init_ui (before plugins are discovered), so we must update it here.
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if hasattr(self, 'style_button') and self.style_button.menu():
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style_menu = self.style_button.menu()
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# Find the exclusive ActionGroup from an existing action (e.g. Ball & Stick)
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style_group = None
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for action in style_menu.actions():
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if action.actionGroup():
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style_group = action.actionGroup()
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break
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if style_group and self.plugin_manager.custom_3d_styles:
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# Add separator if not present at end
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actions = style_menu.actions()
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if actions and not actions[-1].isSeparator():
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style_menu.addSeparator()
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for style_name in self.plugin_manager.custom_3d_styles:
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# Check if already added to avoid duplicates
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exists = False
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for act in style_menu.actions():
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if act.text() == style_name:
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exists = True
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break
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if not exists:
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action = QAction(style_name, self, checkable=True)
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# Use default arg to capture loop variable
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action.triggered.connect(lambda checked=False, s=style_name: self.set_3d_style(s))
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style_menu.addAction(action)
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style_group.addAction(action)
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# 1. Add Registered Menu Actions (New System)
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if self.plugin_manager.menu_actions:
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for action_def in self.plugin_manager.menu_actions:
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@@ -1,6 +1,6 @@
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Metadata-Version: 2.4
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Name: MoleditPy-linux
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Version: 2.4.
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Version: 2.4.9
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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.
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Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
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License: GNU GENERAL PUBLIC LICENSE
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@@ -12,20 +12,20 @@ moleditpy_linux/modules/bond_item.py,sha256=21oX1sR5kpY-MlfUsmekkV6XATVwIAhmsH1U
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moleditpy_linux/modules/bond_length_dialog.py,sha256=6bFPGssnqlgINuqpxLv-OhjMH3_hspnaH8QtorAyu2M,14782
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moleditpy_linux/modules/calculation_worker.py,sha256=KiGQY7i-QCQofEoE0r65KoQgpEGFcbhmxWv6egfkUdc,42324
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moleditpy_linux/modules/color_settings_dialog.py,sha256=Ow44BhCOLo0AFb6klO001k6B4drOgKX9DeNBQhZLp5o,15474
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moleditpy_linux/modules/constants.py,sha256=
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moleditpy_linux/modules/constants.py,sha256=6Q8jR5TnrGM7OnB2cCyDHvTN8XZyg2kH7-Ioz5nsW8s,4702
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moleditpy_linux/modules/constrained_optimization_dialog.py,sha256=REsk4ePsqNmAGPMTS_jckeM7jexrU3krwun8sKqKUCs,30062
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moleditpy_linux/modules/custom_interactor_style.py,sha256=LDNODMJoNHGe1AUSrvqv6PdeJm-hpPmSpWINppnJLt0,38942
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moleditpy_linux/modules/custom_qt_interactor.py,sha256=vCZsDfRO-FtphD5cTP7Ps-5rpHZMIGloaoe6EaKzrsw,4139
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moleditpy_linux/modules/dialog3_d_picking_mixin.py,sha256=z4udbkiX9PYmIGazPXsbftkk_oRRwZhcvlCqbyJzr24,6493
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moleditpy_linux/modules/dihedral_dialog.py,sha256=bOTDO6-b74vEDn_z6OyuBr5cRz3RnRj83PiaEBUyWJA,18002
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moleditpy_linux/modules/main_window.py,sha256=w52L0F7V3b0BiNhQImbulZ9N8cRKolYy06szfoMOIcg,36830
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moleditpy_linux/modules/main_window_app_state.py,sha256=
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moleditpy_linux/modules/main_window_app_state.py,sha256=Civ28scAuIPXdD1qix5IkUAgEgl4Wy3wCqblomF3EY4,37493
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moleditpy_linux/modules/main_window_compute.py,sha256=ipIkhH_DONXDnPzh7xeym9X-Yfx8EhsvXYOdyxsAj4c,53347
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moleditpy_linux/modules/main_window_dialog_manager.py,sha256=QR96LqHAPSOShXbc9cK-Ffq8a16JrXAoMKB0pHjESrQ,20072
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moleditpy_linux/modules/main_window_edit_3d.py,sha256=CUArB5wcsgq1C7LygAEC6URlbnn4RhRYDa5n-Y-etWI,19731
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moleditpy_linux/modules/main_window_edit_actions.py,sha256=drVXRFpSOhILYfApcSro9zssnDw-a8F7wNcfQ3xQukw,69412
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moleditpy_linux/modules/main_window_export.py,sha256=_Vd7MeP_xaLWDYDm3-ZIZiPuAXhP-AvrQbi7Yx3Jy3c,43020
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moleditpy_linux/modules/main_window_main_init.py,sha256=
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moleditpy_linux/modules/main_window_main_init.py,sha256=s51xvG0vsZnVfLfB6GaidW1axflWWQp8ssPCF63TCUM,96573
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moleditpy_linux/modules/main_window_molecular_parsers.py,sha256=KR6vzuqc3nutOcorpYr0QOyX3MFBcxTwDhZX96VgJ9Q,48291
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moleditpy_linux/modules/main_window_project_io.py,sha256=TWwtuKDuvgcvPZ9IGmW8r1EJJOrgxrIJRnxe_f4C1oM,17149
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moleditpy_linux/modules/main_window_string_importers.py,sha256=v47wOd4RtjKYcF-aLP-mogGGdYTpTEo3dDyAu79_5MM,10782
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@@ -51,9 +51,9 @@ moleditpy_linux/modules/assets/file_icon.ico,sha256=yyVj084A7HuMNbV073cE_Ag3Ne40
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moleditpy_linux/modules/assets/icon.icns,sha256=wD5R6-Vw7K662tVKhu2E1ImN0oUuyAP4youesEQsn9c,139863
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moleditpy_linux/modules/assets/icon.ico,sha256=RfgFcx7-dHY_2STdsOQCQziY5SNhDr3gPnjO6jzEDPI,147975
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moleditpy_linux/modules/assets/icon.png,sha256=kCFN1WacYIdy0GN6SFEbNA00ef39pCczBnFdkkBI8Bs,147110
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moleditpy_linux-2.4.
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moleditpy_linux-2.4.
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moleditpy_linux-2.4.
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moleditpy_linux-2.4.
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moleditpy_linux-2.4.
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moleditpy_linux-2.4.
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moleditpy_linux-2.4.9.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
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moleditpy_linux-2.4.9.dist-info/METADATA,sha256=49bF-GvDF51aSUq2w99a2XPGFRFiXY6nDPwfRPDnK2c,60708
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moleditpy_linux-2.4.9.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
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moleditpy_linux-2.4.9.dist-info/entry_points.txt,sha256=-OzipSi__yVwlimNtu3eiRP5t5UMg55Cs0udyhXYiyw,60
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moleditpy_linux-2.4.9.dist-info/top_level.txt,sha256=qyqe-hDYL6CXyin9E5Me5rVl3PG84VqiOjf9bQvfJLs,16
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moleditpy_linux-2.4.9.dist-info/RECORD,,
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File without changes
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File without changes
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