moleditpy 2.8.0a1__tar.gz → 2.8.0a2__tar.gz

{moleditpy-2.8.0a1 → moleditpy-2.8.0a2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 2.8.0a1
+Version: 2.8.0a2
 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.
 Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
 License:                     GNU GENERAL PUBLIC LICENSE

{moleditpy-2.8.0a1 → moleditpy-2.8.0a2}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
 [project]
 name = "MoleditPy"
 
-version = "2.8.0a1"
+version = "2.8.0a2"
 
 license = {file = "LICENSE"}
 

{moleditpy-2.8.0a1 → moleditpy-2.8.0a2}/src/MoleditPy.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 2.8.0a1
+Version: 2.8.0a2
 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.
 Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
 License:                     GNU GENERAL PUBLIC LICENSE

{moleditpy-2.8.0a1 → moleditpy-2.8.0a2}/src/moleditpy/modules/constants.py

@@ -16,7 +16,7 @@ from PyQt6.QtGui import QColor, QFont
 from rdkit import Chem
 
 # Version
-VERSION = "2.8.0a1"
+VERSION = "2.8.0a2"
 
 ATOM_RADIUS = 18
 BOND_OFFSET = 3.5

{moleditpy-2.8.0a1 → moleditpy-2.8.0a2}/src/moleditpy/modules/main_window_compute.py

@@ -1024,17 +1024,14 @@ class MainWindowCompute(object):
                 traceback.print_exc()
             if not opt_method:
                 opt_method = getattr(self, "optimization_method", None)
-            # normalize common forms
+            # Store the optimization method using its user-friendly UI label if available.
             if opt_method:
-                om = str(opt_method).upper()
-                if "MMFF94S" in om or "MMFF_RDKIT" in om:
-                    self.last_successful_optimization_method = "MMFF94s"
-                elif "MMFF94" in om:
-                    self.last_successful_optimization_method = "MMFF94"
-                elif "UFF" in om:
-                    self.last_successful_optimization_method = "UFF"
-                else:
-                    # store raw value otherwise
+                try:
+                    # Look up the UI label (e.g. "MMFF94s (RDKit)") from the internal ID (e.g. "MMFF_RDKIT")
+                    method_key = str(opt_method).upper()
+                    label = self.opt3d_method_labels.get(method_key, opt_method)
+                    self.last_successful_optimization_method = label
+                except Exception:
                     self.last_successful_optimization_method = opt_method
         except Exception:
             # non-fatal
@@ -1203,11 +1200,18 @@ class MainWindowCompute(object):
             return
 
         # Clear temporary plotter content and remove calculating text if present
+        # Only clear the entire plotter if we don't have an existing molecule to fall back to.
         try:
-            self.plotter.clear()
+            if self.current_mol is None:
+                self.plotter.clear()
+            else:
+                # If we have a molecule, just re-render to make sure it's drawn correctly
+                # (in case partial actors were added during 'calculating' phase)
+                self.plotter.render()
         except Exception:  # pragma: no cover
             import traceback
             traceback.print_exc()
+            traceback.print_exc()
 
         # Also attempt to explicitly remove the calculating text actor if it was stored
         try:
@@ -1282,7 +1286,7 @@ class MainWindowCompute(object):
                     QMessageBox.StandardButton.Yes,
                 )
                 if reply == QMessageBox.StandardButton.Yes:
-                    self.set_optimization_method("UFF_RDKIT")
+                    self._temp_optimization_method = "UFF_RDKIT"
                     self.optimize_3d_structure()
                     # Return immediately so the rest of the error cleanup doesn't disable buttons permanently
                     return
@@ -1325,51 +1329,70 @@ class MainWindowCompute(object):
             import traceback
             traceback.print_exc()
 
-        # On calculation error we should NOT enable 3D-only features.
-        # Explicitly disable Optimize and Export so the user can't try to operate
-        # on an invalid or missing 3D molecule.
-        try:
-            if hasattr(self, "optimize_3d_button"):
-                self.optimize_3d_button.setEnabled(False)
-        except Exception:  # pragma: no cover
-            import traceback
-            traceback.print_exc()
+        # On calculation error we should NOT enable 3D-only features IF we have no molecule.
+        # However, if we ALREADY had a molecule (e.g. optimization failed but previous 3D was valid),
+        # we should keep them enabled.
+        if self.current_mol is None:
+            try:
+                if hasattr(self, "optimize_3d_button"):
+                    self.optimize_3d_button.setEnabled(False)
+            except Exception:  # pragma: no cover
+                import traceback
+                traceback.print_exc()
 
-        try:
-            if hasattr(self, "export_button"):
-                self.export_button.setEnabled(False)
-        except Exception:  # pragma: no cover
-            import traceback
-            traceback.print_exc()
+            try:
+                if hasattr(self, "export_button"):
+                    self.export_button.setEnabled(False)
+            except Exception:  # pragma: no cover
+                import traceback
+                traceback.print_exc()
 
-        # Keep 3D feature buttons disabled to avoid inconsistent UI state
-        try:
-            self._enable_3d_features(False)
-        except Exception:  # pragma: no cover
-            import traceback
-            traceback.print_exc()
+            # Keep 3D feature buttons disabled to avoid inconsistent UI state
+            try:
+                self._enable_3d_features(False)
+            except Exception:  # pragma: no cover
+                import traceback
+                traceback.print_exc()
 
-        # Keep 3D edit actions disabled (no molecule to edit)
-        try:
-            self._enable_3d_edit_actions(False)
-        except Exception:  # pragma: no cover
-            import traceback
-            traceback.print_exc()
+            # Keep 3D edit actions disabled (no molecule to edit)
+            try:
+                self._enable_3d_edit_actions(False)
+            except Exception:  # pragma: no cover
+                import traceback
+                traceback.print_exc()
+        else:
+            # We HAVE a molecule, ensure features are enabled
+            try:
+                self._enable_3d_features(True)
+            except Exception:  # pragma: no cover
+                import traceback
+                traceback.print_exc()
 
-        # Some menu items are explicitly disabled on error
-        try:
-            if hasattr(self, "analysis_action"):
-                self.analysis_action.setEnabled(False)
-        except Exception:  # pragma: no cover
-            import traceback
-            traceback.print_exc()
+        # Some menu items are explicitly disabled on error IF no molecule exists
+        if self.current_mol is None:
+            try:
+                if hasattr(self, "analysis_action"):
+                    self.analysis_action.setEnabled(False)
+            except Exception:  # pragma: no cover
+                import traceback
+                traceback.print_exc()
 
-        try:
-            if hasattr(self, "edit_3d_action"):
-                self.edit_3d_action.setEnabled(False)
-        except Exception:  # pragma: no cover
-            import traceback
-            traceback.print_exc()
+            try:
+                if hasattr(self, "edit_3d_action"):
+                    self.edit_3d_action.setEnabled(False)
+            except Exception:  # pragma: no cover
+                import traceback
+                traceback.print_exc()
+        else:
+            # Ensure they are enabled if we have a molecule
+            try:
+                if hasattr(self, "analysis_action"):
+                    self.analysis_action.setEnabled(True)
+                if hasattr(self, "edit_3d_action"):
+                    self.edit_3d_action.setEnabled(True)
+            except Exception:  # pragma: no cover
+                import traceback
+                traceback.print_exc()
 
         # Force a UI refresh
         try: