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+# PLEIADES Architecture Documentation
+
+This document is the design document for PLEIADES(v1), followed by suggestions on refactoring and enhancements.
+
+## Overview
+
+PLEIADES is a computational platform designed for neutron resonance analysis, with a focus on SAMMY integration and workflow management. The architecture follows a layered design with clear separation between configuration, execution, and analysis components.
+
+## System Architecture
+
+The system is divided into four main layers:
+
+1. **Core Layer**: Core configuration management and nuclear data access
+1. **Processing Layer**: Workflow orchestration and input generation
+1. **Execution Layer**: SAMMY execution and parameter management
+1. **Analysis Layer**: Results parsing and visualization
+
+```mermaid
+graph TD
+ User[User Script] --> |"Configure"| SammyUtils
+ User --> |"Visualize"| SammyPlotter
+
+ subgraph Core["Core Layer"]
+ SammyStructures["sammyStructures.py
Configuration Management"]
+ NucData["nucData.py
Nuclear Data Access"]
+ end
+
+ subgraph Processing["Processing Layer"]
+ SammyUtils["sammyUtils.py
Orchestration"] --> SammyStructures
+ SammyUtils --> NucData
+ SammyInput["sammyInput.py
Input Generation"] --> NucData
+ SammyParFile["sammyParFile.py
Parameter Management"] --> NucData
+ end
+
+ subgraph Execution["Execution Layer"]
+ SammyRunner["sammyRunner.py
SAMMY Integration"]
+ SammyUtils --> SammyRunner
+ SammyRunner --> SammyInput
+ SammyRunner --> SammyParFile
+ end
+
+ subgraph Analysis["Analysis Layer"]
+ SammyOutput["sammyOutput.py
Results Parser"]
+ SammyPlotter["sammyPlotter.py
Visualization"]
+ SammyOutput --> SammyPlotter
+ SammyRunner --> SammyOutput
+ end
+```
+
+## Module Details
+
+| Module | Key Components | Complexity | Summary |
+|--------|---------------|------------|----------|
+| sammyStructures.py | `SammyFitConfig`, `sammyRunConfig` | High | Core configuration management system handling parameter storage, validation, and directory structures |
+| nucData.py | `get_mass_from_ame()`, `extract_isotope_info()`, `get_info()` | Medium | Nuclear data access layer providing isotope information and atomic mass calculations |
+| sammyUtils.py | `create_parFile_from_endf()`, `configure_sammy_run()`, `run_sammy()` | High | High-level orchestrator managing workflow and coordinating between modules |
+| sammyRunner.py | `run_sammy_fit()`, `check_sammy_environment()` | Medium | SAMMY execution manager handling both local and Docker environments |
+| sammyInput.py | `InputFile` class | Medium | SAMMY input file generator with format-specific handlers |
+| sammyParFile.py | `ParFile`, `Update` classes | High | Parameter file manager supporting complex operations on SAMMY par files |
+| sammyOutput.py | `lptResults` class | Medium | Output parser extracting fit results from SAMMY output files |
+| sammyPlotter.py | `process_and_plot_lst_file()` | Low | Visualization tools for SAMMY results |
+| simData.py | `create_transmission()`, `Isotope` class | Low | Simulation support for transmission data |
+
+## Example Workflow
+
+The following example demonstrates a typical workflow using PLEIADES for SAMMY analysis:
+
+```python
+# 1. Configuration Setup
+from pleiades import sammyUtils, sammyPlotter
+config = sammyUtils.SammyFitConfig("uranium.ini")
+
+# 2. Generate Parameter Files
+sammyUtils.create_parFile_from_endf(config, verbose_level=1)
+
+# 3. Configure SAMMY Run
+sammy_run = sammyUtils.configure_sammy_run(config, verbose_level=1)
+
+# 4. Execute SAMMY Fit
+sammyUtils.run_sammy(config, verbose_level=1)
+
+# 5. Analyze Results
+sammyPlotter.process_and_plot_lst_file(
+ f"{config.params['directories']['sammy_fit_dir']}/results/SAMMY.LST",
+ residual=True,
+ quantity="transmission"
+)
+
+# Optional: Iterative Refinement
+# Update isotopes/parameters and rerun
+config.params["isotopes"]["names"].append("Ta-181")
+config.params["isotopes"]["abundances"].append(0.01)
+sammy_run = sammyUtils.configure_sammy_run(config, verbose_level=1)
+```
+
+Key Workflow Steps:
+
+1. Initialize configuration from `INI` file
+2. Generate parameter files from `ENDF` data
+3. Configure SAMMY run environment
+4. Execute SAMMY fit
+5. Analyze and visualize results
+6. [Optional] Iterate with parameter refinements
+
+The system supports both simple workflows and complex scenarios involving multiple isotopes and iterative refinement of fits.
+
+## Opportunities for Enhancement
+
+### Core Considerations
+
+1. **SAMMY Integration Requirements**
+ - The existing codebase effectively handles SAMMY's fixed-width format requirements
+ - This core functionality must be preserved during any refactoring
+ - Format definitions and card structures are essential and cannot be simplified
+
+1. **Class Organization**
+ - The `ParFile` and `InputFile` classes successfully manage complex SAMMY requirements
+ - Could benefit from internal reorganization while maintaining external interfaces
+ - Consider using composition for different card types while keeping format compliance
+
+ ```python
+ # Current approach works but could be reorganized internally
+ class ParFile:
+ def __init__(self):
+ self._SPIN_GROUP_FORMAT = {...} # Essential format definition
+ self._CHANNEL_RADII_FORMAT = {...}
+ ```
+
+### Implementation Opportunities
+
+1. **Type System Enhancement**
+ - Adding type hints could improve code maintainability
+ - Would help new developers understand data structures better
+
+ ```python
+ # Potential enhancement while maintaining functionality
+ def parse_spin_group(self, data: SpinGroupData) -> SpinGroupCard:
+ """Parse spin group data into SAMMY-compliant format"""
+ ```
+
+1. **File Handling Consistency**
+ - Consider standardizing on `pathlib` for path operations
+ - Maintain robust file handling while improving consistency
+
+ ```python
+ # Standardize on pathlib while keeping functionality
+ symlink_path = pathlib.Path(fit_dir) / "res_endf8.endf"
+ ```
+
+1. **Input Validation**
+ - Could consolidate validation while maintaining format requirements
+ - Early validation would help users identify issues sooner
+
+### Testing and Documentation
+
+1. **Test Coverage**
+ - Add unit tests to ensure format compliance
+ - Create test fixtures for common SAMMY input scenarios
+ - Validate output formats match SAMMY requirements
+
+1. **Documentation Enhancement**
+ - Expand docstrings for complex format handling
+ - Add examples of correct SAMMY input generation
+ - Document format requirements clearly
+
+### Performance Considerations
+
+1. **Resource Management**
+ - Review file handling patterns
+ - Consider streaming for large files where possible
+
+ ```python
+ # Potential enhancement for large files
+ def process_large_file(self, filename: Path) -> Iterator[str]:
+ with filename.open() as f:
+ for line in f:
+ yield self.process_line(line)
+ ```
+
+### Future Development Opportunities
+
+1. **Module Organization**
+ - Consider grouping related SAMMY format handlers
+ - Maintain format compliance while improving code organization
+
+1. **Error Handling**
+ - Enhance error messages for format-related issues
+ - Help users understand SAMMY's requirements better
+
+The original implementation effectively manages SAMMY's complex requirements. These suggestions aim to build upon that foundation while maintaining full compatibility with SAMMY's fixed-width format requirements.