masster 0.4.14__py3-none-any.whl → 0.4.16__py3-none-any.whl

masster/wizard/example.py

@@ -0,0 +1,223 @@
+#!/usr/bin/env python3
+"""
+Example script demonstrating the Wizard class for automated study processing.
+
+This script shows how to use the Wizard class to automatically process
+mass spectrometry data from raw files to final study results.
+"""
+
+from pathlib import Path
+from masster import Wizard, wizard_def
+
+def main():
+    """Main example function."""
+    
+    # =================================================================
+    # EXAMPLE 1: Basic Usage with Minimal Configuration
+    # =================================================================
+    print("=== Example 1: Basic Wizard Usage ===\n")
+    
+    # Set up paths (adjust these for your data)
+    data_source = r"D:\Data\raw_files"  # Directory with .wiff, .raw, .mzML files
+    study_folder = r"D:\Data\processed_study"  # Output directory
+    
+    # Create wizard with basic settings
+    wizard = Wizard(
+        data_source=data_source,
+        study_folder=study_folder,
+        polarity="positive",  # or "negative"
+        num_cores=4
+    )
+    
+    # Run the complete pipeline
+    success = wizard.run_full_pipeline()
+    
+    if success:
+        print("✅ Processing completed successfully!")
+        wizard.info()  # Print status summary
+    else:
+        print("❌ Processing failed. Check logs for details.")
+    
+    print("\n" + "="*60 + "\n")
+    
+    # =================================================================
+    # EXAMPLE 2: Advanced Configuration with Custom Parameters
+    # =================================================================
+    print("=== Example 2: Advanced Wizard Configuration ===\n")
+    
+    # Create custom parameters
+    params = wizard_def(
+        # Core settings
+        data_source=data_source,
+        study_folder=study_folder + "_advanced",
+        polarity="negative",
+        num_cores=8,
+        
+        # File discovery settings
+        file_extensions=[".wiff", ".raw", ".mzML"],
+        search_subfolders=True,
+        skip_patterns=["blank", "QC", "test", "solvent"],
+        
+        # Processing parameters
+        adducts=["H-1:-:0.95", "Cl:-:0.05", "CH2O2:0:0.2"],
+        batch_size=4,  # Process 4 files at once
+        memory_limit_gb=32.0,
+        
+        # Feature detection parameters
+        chrom_fwhm=0.15,  # Narrower peaks for UHPLC
+        noise_threshold=5e4,  # Lower noise threshold
+        chrom_peak_snr=7.0,  # Higher S/N requirement
+        tol_ppm=8.0,  # Tighter mass tolerance
+        
+        # Study assembly parameters
+        rt_tolerance=1.0,  # Tighter RT tolerance
+        mz_tolerance=0.008,  # Tighter m/z tolerance
+        min_samples_for_merge=30,  # Require feature in at least 30 samples
+        merge_method="chunked",  # Memory-efficient merging
+        
+        # Output options
+        generate_plots=True,
+        generate_interactive=True,
+        export_formats=["csv", "xlsx", "mgf", "parquet"],
+        compress_output=True,
+        adaptive_compression=True,
+        
+        # Advanced options
+        resume_enabled=True,  # Can resume if interrupted
+        force_reprocess=False,  # Skip already processed files
+        backup_enabled=True,
+        cleanup_temp_files=True,
+        log_level="INFO",
+        verbose_progress=True,
+    )
+    
+    # Create wizard with custom parameters
+    wizard_advanced = Wizard(params=params)
+    
+    # You can also run individual steps for more control
+    print("Running step-by-step processing...")
+    
+    # Step 1: Discover files
+    files = wizard_advanced.discover_files()
+    print(f"Found {len(files)} files for processing")
+    
+    # Step 2: Convert to sample5 (can be resumed if interrupted)
+    if wizard_advanced.convert_to_sample5():
+        print("✅ Sample5 conversion completed")
+        
+        # Step 3: Assemble study
+        if wizard_advanced.assemble_study():
+            print("✅ Study assembly completed")
+            
+            # Step 4: Align and merge
+            if wizard_advanced.align_and_merge():
+                print("✅ Alignment and merging completed")
+                
+                # Step 5: Generate plots
+                if wizard_advanced.generate_plots():
+                    print("✅ Plot generation completed")
+                
+                # Step 6: Export results
+                if wizard_advanced.export_results():
+                    print("✅ Results exported")
+                
+                # Step 7: Save final study
+                if wizard_advanced.save_study():
+                    print("✅ Study saved")
+                    
+                    # Optional cleanup
+                    wizard_advanced.cleanup_temp_files()
+                    print("✅ Cleanup completed")
+    
+    # Print final status
+    wizard_advanced.info()
+    
+    print("\n" + "="*60 + "\n")
+    
+    # =================================================================
+    # EXAMPLE 3: Resume Interrupted Processing
+    # =================================================================
+    print("=== Example 3: Resume Capability ===\n")
+    
+    # If processing was interrupted, you can resume by creating a new wizard
+    # with the same parameters. It will automatically detect and skip
+    # already processed files.
+    
+    resume_wizard = Wizard(
+        data_source=data_source,
+        study_folder=study_folder + "_resume",
+        polarity="positive",
+        num_cores=4,
+        resume_enabled=True  # This is the default
+    )
+    
+    # The wizard will automatically load checkpoint and continue from where it left off
+    print("Status after loading checkpoint:")
+    resume_wizard.info()
+    
+    print("\n" + "="*60 + "\n")
+    
+    # =================================================================
+    # EXAMPLE 4: Monitoring and Status
+    # =================================================================
+    print("=== Example 4: Status Monitoring ===\n")
+    
+    # You can check wizard status at any time
+    status = wizard.get_status()
+    print("Wizard Status:")
+    for key, value in status.items():
+        print(f"  {key}: {value}")
+    
+    # The wizard maintains comprehensive logs
+    log_file = Path(study_folder) / "wizard.log"
+    if log_file.exists():
+        print(f"\nDetailed logs available at: {log_file}")
+    
+    processing_log = Path(study_folder) / "processing.log" 
+    if processing_log.exists():
+        print(f"Processing summary at: {processing_log}")
+
+
+def example_batch_different_polarities():
+    """Example of processing positive and negative mode data separately."""
+    
+    print("=== Processing Both Polarities ===\n")
+    
+    base_data_source = r"D:\Data\raw_files"
+    base_output = r"D:\Data\processed_studies"
+    
+    # Process positive mode
+    pos_wizard = Wizard(
+        data_source=base_data_source + r"\positive",
+        study_folder=base_output + r"\positive_study",
+        polarity="positive",
+        adducts=["H:+:0.8", "Na:+:0.1", "NH4:+:0.1"],
+        num_cores=6
+    )
+    
+    print("Processing positive mode data...")
+    pos_success = pos_wizard.run_full_pipeline()
+    
+    # Process negative mode  
+    neg_wizard = Wizard(
+        data_source=base_data_source + r"\negative", 
+        study_folder=base_output + r"\negative_study",
+        polarity="negative",
+        adducts=["H-1:-:0.95", "Cl:-:0.05"],
+        num_cores=6
+    )
+    
+    print("Processing negative mode data...")
+    neg_success = neg_wizard.run_full_pipeline()
+    
+    print("\nResults:")
+    print(f"Positive mode: {'✅ Success' if pos_success else '❌ Failed'}")
+    print(f"Negative mode: {'✅ Success' if neg_success else '❌ Failed'}")
+
+
+if __name__ == "__main__":
+    # Run basic examples
+    main()
+    
+    # Uncomment to run polarity-specific processing
+    # example_batch_different_polarities()

masster/wizard/test_structure.py

@@ -0,0 +1,49 @@
+#!/usr/bin/env python3
+"""
+Simple test to verify the wizard module structure works correctly.
+"""
+
+def test_wizard_module_import():
+    """Test that the wizard module can be imported."""
+    try:
+        # Test direct wizard module import
+        import sys
+        from pathlib import Path
+        
+        # Add the masster directory to path
+        masster_path = Path(__file__).parent.parent
+        sys.path.insert(0, str(masster_path))
+        
+        # Import wizard directly from its module
+        from wizard import Wizard, wizard_def
+        
+        print("✅ Successfully imported Wizard from wizard module")
+        print(f"✅ wizard_def class available: {wizard_def}")
+        print(f"✅ Wizard class available: {Wizard}")
+        
+        # Test creating wizard_def instance
+        defaults = wizard_def(
+            data_source="/test/data",
+            study_folder="/test/output",
+            polarity="positive"
+        )
+        
+        print(f"✅ Created wizard_def instance with polarity: {defaults.polarity}")
+        print(f"✅ Default adducts: {defaults.adducts}")
+        
+        return True
+        
+    except Exception as e:
+        print(f"❌ Import failed: {e}")
+        import traceback
+        traceback.print_exc()
+        return False
+
+if __name__ == "__main__":
+    success = test_wizard_module_import()
+    print("\n" + "="*50)
+    if success:
+        print("🎉 WIZARD MODULE STRUCTURE TEST PASSED!")
+    else:
+        print("❌ WIZARD MODULE STRUCTURE TEST FAILED!")
+    print("="*50)

masster/wizard/test_wizard.py

@@ -0,0 +1,285 @@
+#!/usr/bin/env python3
+"""
+Test script for the Wizard class.
+
+This script tests the basic functionality of the Wizard class without
+requiring actual raw data files.
+"""
+
+import tempfile
+from pathlib import Path
+import sys
+
+# Add masster to path if needed
+sys.path.insert(0, str(Path(__file__).parent.parent))
+
+from masster import Wizard, wizard_def
+
+
+def test_wizard_initialization():
+    """Test wizard initialization and parameter handling."""
+    print("Testing Wizard initialization...")
+    
+    with tempfile.TemporaryDirectory() as temp_dir:
+        temp_path = Path(temp_dir)
+        data_source = temp_path / "data"
+        study_folder = temp_path / "study"
+        
+        # Create directories
+        data_source.mkdir()
+        
+        # Test basic initialization
+        wizard = Wizard(
+            data_source=str(data_source),
+            study_folder=str(study_folder),
+            polarity="positive",
+            num_cores=2
+        )
+        
+        assert wizard.polarity == "positive"
+        assert wizard.params.num_cores == 2
+        assert len(wizard.adducts) > 0  # Should have default adducts
+        assert study_folder.exists()  # Should create output directory
+        
+        print("✅ Basic initialization works")
+        
+        # Test parameter validation
+        try:
+            Wizard(
+                data_source="",  # Empty data source should fail
+                study_folder=str(study_folder)
+            )
+            assert False, "Should have failed with empty data_source"
+        except ValueError:
+            print("✅ Parameter validation works")
+        
+        # Test custom parameters
+        custom_params = wizard_def(
+            data_source=str(data_source),
+            study_folder=str(study_folder / "custom"),
+            polarity="negative",
+            num_cores=4,
+            adducts=["H-1:-:1.0", "Cl:-:0.1"],
+            batch_size=2,
+            generate_plots=False
+        )
+        
+        custom_wizard = Wizard(params=custom_params)
+        assert custom_wizard.polarity == "negative"
+        assert custom_wizard.params.batch_size == 2
+        assert not custom_wizard.params.generate_plots
+        
+        print("✅ Custom parameters work")
+
+
+def test_file_discovery():
+    """Test file discovery functionality."""
+    print("\nTesting file discovery...")
+    
+    with tempfile.TemporaryDirectory() as temp_dir:
+        temp_path = Path(temp_dir)
+        data_source = temp_path / "data"
+        study_folder = temp_path / "study"
+        
+        # Create test directory structure
+        data_source.mkdir()
+        (data_source / "subdir").mkdir()
+        
+        # Create mock files
+        test_files = [
+            "sample1.wiff",
+            "sample2.raw", 
+            "sample3.mzML",
+            "blank.wiff",  # Should be skipped
+            "QC_test.raw",  # Should be skipped
+            "subdir/sample4.wiff",
+        ]
+        
+        for filename in test_files:
+            file_path = data_source / filename
+            file_path.parent.mkdir(parents=True, exist_ok=True)
+            file_path.write_text("mock file content")
+        
+        # Create wizard
+        wizard = Wizard(
+            data_source=str(data_source),
+            study_folder=str(study_folder),
+            polarity="positive"
+        )
+        
+        # Test file discovery
+        found_files = wizard.discover_files()
+        found_names = [f.name for f in found_files]
+        
+        # Should find sample files but skip blanks and QC
+        assert "sample1.wiff" in found_names
+        assert "sample2.raw" in found_names
+        assert "sample3.mzML" in found_names
+        assert "sample4.wiff" in found_names  # From subdirectory
+        assert "blank.wiff" not in found_names  # Should be skipped
+        assert "QC_test.raw" not in found_names  # Should be skipped
+        
+        print(f"✅ Found {len(found_files)} files, correctly filtered")
+        
+        # Test without subdirectory search
+        wizard.params.search_subfolders = False
+        found_files_no_sub = wizard.discover_files()
+        found_names_no_sub = [f.name for f in found_files_no_sub]
+        
+        assert "sample4.wiff" not in found_names_no_sub  # Should not find in subdir
+        assert len(found_files_no_sub) < len(found_files)
+        
+        print("✅ Subdirectory search control works")
+
+
+def test_wizard_status():
+    """Test status monitoring and checkpointing."""
+    print("\nTesting status monitoring...")
+    
+    with tempfile.TemporaryDirectory() as temp_dir:
+        temp_path = Path(temp_dir)
+        data_source = temp_path / "data"
+        study_folder = temp_path / "study"
+        
+        data_source.mkdir()
+        
+        wizard = Wizard(
+            data_source=str(data_source),
+            study_folder=str(study_folder),
+            polarity="positive"
+        )
+        
+        # Test initial status
+        status = wizard.get_status()
+        assert status["current_step"] == "initialized"
+        assert status["processed_files"] == 0
+        assert not status["study_loaded"]
+        
+        print("✅ Initial status correct")
+        
+        # Test status update
+        wizard.current_step = "converting_to_sample5"
+        wizard.processed_files = ["file1.wiff", "file2.raw"]
+        
+        status = wizard.get_status()
+        assert status["current_step"] == "converting_to_sample5"
+        assert status["processed_files"] == 2
+        
+        print("✅ Status updates work")
+        
+        # Test checkpoint save/load
+        wizard._save_checkpoint()
+        checkpoint_file = wizard.checkpoint_file
+        assert checkpoint_file.exists()
+        
+        print("✅ Checkpoint saving works")
+        
+        # Create new wizard and test checkpoint loading
+        new_wizard = Wizard(
+            data_source=str(data_source),
+            study_folder=str(study_folder),
+            polarity="positive",
+            resume_enabled=True
+        )
+        
+        # Should load from checkpoint
+        assert len(new_wizard.processed_files) == 2
+        assert new_wizard.current_step == "converting_to_sample5"
+        
+        print("✅ Checkpoint loading works")
+
+
+def test_defaults_and_validation():
+    """Test default parameter classes and validation."""
+    print("\nTesting parameter defaults and validation...")
+    
+    # Test wizard_def defaults
+    defaults = wizard_def()
+    
+    # Should set polarity-specific adducts
+    assert len(defaults.adducts) > 0
+    
+    # Test polarity switching
+    neg_defaults = wizard_def(polarity="negative")
+    pos_defaults = wizard_def(polarity="positive")
+    
+    # Should have different adducts
+    assert neg_defaults.adducts != pos_defaults.adducts
+    
+    print("✅ Polarity-specific defaults work")
+    
+    # Test parameter validation
+    defaults = wizard_def(
+        data_source="/test/path",
+        study_folder="/test/output",
+        num_cores=999  # Should be capped to available cores
+    )
+    
+    import multiprocessing
+    max_cores = multiprocessing.cpu_count()
+    assert defaults.num_cores <= max_cores
+    
+    print("✅ Parameter validation works")
+
+
+def test_logging_setup():
+    """Test logging configuration."""
+    print("\nTesting logging setup...")
+    
+    with tempfile.TemporaryDirectory() as temp_dir:
+        temp_path = Path(temp_dir)
+        data_source = temp_path / "data"
+        study_folder = temp_path / "study"
+        
+        data_source.mkdir()
+        
+        wizard = Wizard(
+            data_source=str(data_source),
+            study_folder=str(study_folder),
+            polarity="positive",
+            log_to_file=True,
+            log_level="DEBUG"
+        )
+        
+        # Test logging
+        wizard._log_progress("Test message")
+        
+        # Check log files exist
+        assert wizard.log_file.exists()
+        
+        # Check log content
+        log_content = wizard.log_file.read_text()
+        assert "Test message" in log_content
+        
+        print("✅ Logging setup works")
+
+
+def main():
+    """Run all tests."""
+    print("=" * 50)
+    print("WIZARD CLASS TESTS")
+    print("=" * 50)
+    
+    try:
+        test_wizard_initialization()
+        test_file_discovery()
+        test_wizard_status()
+        test_defaults_and_validation()
+        test_logging_setup()
+        
+        print("\n" + "=" * 50)
+        print("🎉 ALL TESTS PASSED!")
+        print("=" * 50)
+        
+    except Exception as e:
+        print(f"\n❌ TEST FAILED: {e}")
+        import traceback
+        traceback.print_exc()
+        return False
+    
+    return True
+
+
+if __name__ == "__main__":
+    success = main()
+    sys.exit(0 if success else 1)