Merge pull request #42 from Faria22/copilot/add-save-settings-button

Add "Save Settings" action to menubar

Author: Faria22

src/moldenViz/_config_module.py

@@ -9,10 +9,19 @@
 import toml
 from pydantic import BaseModel, Field, field_validator
 
-default_configs_dir = Path(__file__).parent / 'default_configs'
+# Global config directory paths
+DEFAULT_CONFIGS_DIR = Path(__file__).parent / 'default_configs'
+CUSTOM_CONFIGS_DIR = Path().home() / '.config/moldenViz'
+CUSTOM_CONFIGS_DIR.mkdir(parents=True, exist_ok=True)
 
-custom_configs_dir = Path().home() / '.config/moldenViz'
-custom_configs_dir.mkdir(parents=True, exist_ok=True)
+# Global config file paths
+DEFAULT_CONFIG_PATH = DEFAULT_CONFIGS_DIR / 'config.toml'
+CUSTOM_CONFIG_PATH = CUSTOM_CONFIGS_DIR / 'config.toml'
+ATOM_TYPES_PATH = DEFAULT_CONFIGS_DIR / 'atom_types.json'
+
+# Maintain backwards compatibility
+default_configs_dir = DEFAULT_CONFIGS_DIR
+custom_configs_dir = CUSTOM_CONFIGS_DIR
 
 
 class AtomType(BaseModel):
@@ -332,7 +341,7 @@ def load_atom_types(atoms_custom_config: dict) -> dict[int, AtomType]:
         dict[int, AtomType]
             A dictionary mapping atomic numbers to AtomType objects.
         """
-        with (default_configs_dir / 'atom_types.json').open('r') as f:
+        with ATOM_TYPES_PATH.open('r') as f:
             atom_types_data = json.load(f)
 
         # Validate and create AtomType objects using pydantic
@@ -387,11 +396,10 @@ def load_default_config() -> dict:
         FileNotFoundError
             If the default configuration file is not found.
         """
-        default_config_path = default_configs_dir / 'config.toml'
-        if not default_config_path.exists():
-            raise FileNotFoundError(f'Default configuration file not found at {default_config_path}. ')
+        if not DEFAULT_CONFIG_PATH.exists():
+            raise FileNotFoundError(f'Default configuration file not found at {DEFAULT_CONFIG_PATH}. ')
 
-        with default_config_path.open('r') as f:
+        with DEFAULT_CONFIG_PATH.open('r') as f:
             return toml.load(f)
 
     @staticmethod
@@ -403,9 +411,60 @@ def load_custom_config() -> dict:
         dict
             The custom configuration dictionary. Empty dict if file doesn't exist.
         """
-        custom_config_path = custom_configs_dir / 'config.toml'
-        if not custom_config_path.exists():
+        if not CUSTOM_CONFIG_PATH.exists():
             return {}
 
-        with custom_config_path.open('r') as f:
+        with CUSTOM_CONFIG_PATH.open('r') as f:
             return toml.load(f)
+
+    def save_current_config(self) -> None:
+        """Save the current configuration to the custom config file.
+
+        This method writes the current configuration values to ~/.config/moldenViz/config.toml,
+        preserving the TOML structure.
+        """
+        # Build the configuration dict from the current values
+        config_dict = {
+            'smooth_shading': self.config.smooth_shading,
+            'background_color': self.config.background_color,
+            'grid': {
+                'min_radius': self.config.grid.min_radius,
+                'max_radius_multiplier': self.config.grid.max_radius_multiplier,
+                'spherical': {
+                    'num_r_points': self.config.grid.spherical.num_r_points,
+                    'num_theta_points': self.config.grid.spherical.num_theta_points,
+                    'num_phi_points': self.config.grid.spherical.num_phi_points,
+                },
+                'cartesian': {
+                    'num_x_points': self.config.grid.cartesian.num_x_points,
+                    'num_y_points': self.config.grid.cartesian.num_y_points,
+                    'num_z_points': self.config.grid.cartesian.num_z_points,
+                },
+            },
+            'MO': {
+                'contour': self.config.mo.contour,
+                'opacity': self.config.mo.opacity,
+                'color_scheme': self.config.mo.color_scheme,
+            },
+            'molecule': {
+                'opacity': self.config.molecule.opacity,
+                'atom': {
+                    'show': self.config.molecule.atom.show,
+                },
+                'bond': {
+                    'show': self.config.molecule.bond.show,
+                    'max_length': self.config.molecule.bond.max_length,
+                    'color_type': self.config.molecule.bond.color_type,
+                    'color': self.config.molecule.bond.color,
+                    'radius': self.config.molecule.bond.radius,
+                },
+            },
+        }
+
+        # Add custom_colors if set
+        if self.config.mo.custom_colors is not None:
+            config_dict['MO']['custom_colors'] = self.config.mo.custom_colors
+
+        # Write to file
+        with CUSTOM_CONFIG_PATH.open('w') as f:
+            toml.dump(config_dict, f)

src/moldenViz/plotter.py

@@ -1455,6 +1455,14 @@ def apply_bond_color_settings(self) -> None:
         if redraw_molecule:
             self.plotter.load_molecule(config)
 
+    def save_settings(self) -> None:  # noqa: PLR6301
+        """Save current configuration to the user's custom config file."""
+        try:
+            config.save_current_config()
+            messagebox.showinfo('Settings Saved', 'Configuration saved successfully to ~/.config/moldenViz/config.toml')
+        except (OSError, ValueError) as e:
+            messagebox.showerror('Save Error', f'Failed to save configuration: {e!s}')
+
     def next_plot(self) -> None:
         """Advance to the next molecular orbital."""
         self.current_orb_ind += 1

tests/test_config_save.py

@@ -0,0 +1,106 @@
+"""Unit tests for the configuration save functionality."""
+
+from pathlib import Path
+
+import pytest
+import toml
+
+from tests._src_imports import config_module
+
+
+def test_save_current_config_creates_file(tmp_path: Path, monkeypatch: pytest.MonkeyPatch) -> None:
+    """Test that save_current_config creates the config file."""
+    # Temporarily change the CUSTOM_CONFIG_PATH to a temp directory
+    test_config_dir = tmp_path / '.config' / 'moldenViz'
+    test_config_dir.mkdir(parents=True, exist_ok=True)
+    test_config_path = test_config_dir / 'config.toml'
+    monkeypatch.setattr(config_module, 'CUSTOM_CONFIG_PATH', test_config_path)
+
+    # Create a config instance
+    config = config_module.Config()
+
+    # Save the config
+    config.save_current_config()
+
+    # Verify the file was created
+    assert test_config_path.exists()
+
+
+def test_save_current_config_preserves_values(tmp_path: Path, monkeypatch: pytest.MonkeyPatch) -> None:
+    """Test that save_current_config correctly saves all configuration values."""
+    # Temporarily change the CUSTOM_CONFIG_PATH to a temp directory
+    test_config_dir = tmp_path / '.config' / 'moldenViz'
+    test_config_dir.mkdir(parents=True, exist_ok=True)
+    test_config_path = test_config_dir / 'config.toml'
+    monkeypatch.setattr(config_module, 'CUSTOM_CONFIG_PATH', test_config_path)
+
+    # Create a config instance
+    config = config_module.Config()
+
+    # Modify some values
+    config.config.background_color = 'black'
+    config.config.mo.contour = 0.2
+    config.config.mo.opacity = 0.5
+    config.config.grid.min_radius = 10
+    config.config.molecule.bond.max_length = 5.0
+
+    # Save the config
+    config.save_current_config()
+
+    # Load and verify the saved config
+    with test_config_path.open('r') as f:
+        saved_config = toml.load(f)
+
+    assert saved_config['background_color'] == 'black'
+    assert saved_config['MO']['contour'] == 0.2
+    assert saved_config['MO']['opacity'] == 0.5
+    assert saved_config['grid']['min_radius'] == 10
+    assert saved_config['molecule']['bond']['max_length'] == 5.0
+
+
+def test_save_current_config_with_custom_colors(tmp_path: Path, monkeypatch: pytest.MonkeyPatch) -> None:
+    """Test that save_current_config correctly saves custom MO colors."""
+    # Temporarily change the CUSTOM_CONFIG_PATH to a temp directory
+    test_config_dir = tmp_path / '.config' / 'moldenViz'
+    test_config_dir.mkdir(parents=True, exist_ok=True)
+    test_config_path = test_config_dir / 'config.toml'
+    monkeypatch.setattr(config_module, 'CUSTOM_CONFIG_PATH', test_config_path)
+
+    # Create a config instance
+    config = config_module.Config()
+
+    # Set custom colors
+    config.config.mo.custom_colors = ['blue', 'red']
+
+    # Save the config
+    config.save_current_config()
+
+    # Load and verify the saved config
+    with test_config_path.open('r') as f:
+        saved_config = toml.load(f)
+
+    assert saved_config['MO']['custom_colors'] == ['blue', 'red']
+
+
+def test_save_current_config_without_custom_colors(tmp_path: Path, monkeypatch: pytest.MonkeyPatch) -> None:
+    """Test that save_current_config doesn't include custom_colors when None."""
+    # Temporarily change the CUSTOM_CONFIG_PATH to a temp directory
+    test_config_dir = tmp_path / '.config' / 'moldenViz'
+    test_config_dir.mkdir(parents=True, exist_ok=True)
+    test_config_path = test_config_dir / 'config.toml'
+    monkeypatch.setattr(config_module, 'CUSTOM_CONFIG_PATH', test_config_path)
+
+    # Create a config instance
+    config = config_module.Config()
+
+    # Ensure custom_colors is None
+    config.config.mo.custom_colors = None
+
+    # Save the config
+    config.save_current_config()
+
+    # Load and verify the saved config
+    with test_config_path.open('r') as f:
+        saved_config = toml.load(f)
+
+    assert 'custom_colors' not in saved_config['MO']

tests/test_save_settings_integration.py

@@ -0,0 +1,93 @@
+"""Integration test to verify Save Settings button functionality in plotter."""
+
+from typing import Any
+from unittest.mock import MagicMock, patch
+
+from tests._src_imports import plotter_module
+
+
+def test_save_settings_method_exists_in_orbital_selection_screen() -> None:
+    """Test that save_settings method exists in _OrbitalSelectionScreen."""
+    # Access the private class through the module
+    orbital_selection_screen = plotter_module._OrbitalSelectionScreen  # noqa: SLF001
+
+    # Check that the method exists
+    assert hasattr(orbital_selection_screen, 'save_settings')
+
+    # Verify it's a callable method
+    assert callable(orbital_selection_screen.save_settings)
+
+
+@patch('moldenViz.plotter.messagebox')
+@patch('moldenViz.plotter.config')
+def test_save_settings_success(mock_config: Any, mock_messagebox: Any) -> None:
+    """Test that save_settings calls config.save_current_config and shows success message."""
+    # Access the private class through the module
+    orbital_selection_screen_class = plotter_module._OrbitalSelectionScreen  # noqa: SLF001
+
+    # Set up mocks
+    mock_config.save_current_config = MagicMock()
+
+    # Create a minimal instance (without full initialization)
+    # We only need to test the save_settings method
+    selection_screen = orbital_selection_screen_class.__new__(orbital_selection_screen_class)
+
+    # Call the method
+    selection_screen.save_settings()
+
+    # Verify that save_current_config was called
+    mock_config.save_current_config.assert_called_once()
+
+    # Verify that success message was shown
+    mock_messagebox.showinfo.assert_called_once()
+    args = mock_messagebox.showinfo.call_args[0]
+    assert 'Settings Saved' in args[0]
+    assert 'Configuration saved successfully' in args[1]
+
+
+@patch('moldenViz.plotter.messagebox')
+@patch('moldenViz.plotter.config')
+def test_save_settings_handles_oserror(mock_config: Any, mock_messagebox: Any) -> None:
+    """Test that save_settings handles OSError gracefully."""
+    # Access the private class through the module
+    orbital_selection_screen_class = plotter_module._OrbitalSelectionScreen  # noqa: SLF001
+
+    # Set up mock to raise OSError
+    mock_config.save_current_config = MagicMock(side_effect=OSError('Permission denied'))
+
+    # Create a minimal instance
+    selection_screen = orbital_selection_screen_class.__new__(orbital_selection_screen_class)
+
+    # Call the method
+    selection_screen.save_settings()
+
+    # Verify that error message was shown
+    mock_messagebox.showerror.assert_called_once()
+    args = mock_messagebox.showerror.call_args[0]
+    assert 'Save Error' in args[0]
+    assert 'Failed to save configuration' in args[1]
+    assert 'Permission denied' in args[1]
+
+
+@patch('moldenViz.plotter.messagebox')
+@patch('moldenViz.plotter.config')
+def test_save_settings_handles_valueerror(mock_config: Any, mock_messagebox: Any) -> None:
+    """Test that save_settings handles ValueError gracefully."""
+    # Access the private class through the module
+    orbital_selection_screen_class = plotter_module._OrbitalSelectionScreen  # noqa: SLF001
+
+    # Set up mock to raise ValueError
+    mock_config.save_current_config = MagicMock(side_effect=ValueError('Invalid config'))
+
+    # Create a minimal instance
+    selection_screen = orbital_selection_screen_class.__new__(orbital_selection_screen_class)
+
+    # Call the method
+    selection_screen.save_settings()
+
+    # Verify that error message was shown
+    mock_messagebox.showerror.assert_called_once()
+    args = mock_messagebox.showerror.call_args[0]
+    assert 'Save Error' in args[0]
+    assert 'Failed to save configuration' in args[1]
+    assert 'Invalid config' in args[1]