File command_system.h¶
↰ Parent directory (utilities)
Command parsing and execution system for Gaussian Extractor.
Definition (utilities/command_system.h)¶
Detailed Description¶
Defines core command types for the Gaussian Extractor tool.
Le Nhan Pham
2025
This header defines the command system architecture for the Gaussian Extractor application. It provides a unified interface for parsing command-line arguments, managing command contexts, and dispatching to appropriate command handlers.
Architecture
The command system consists of three main components:
CommandType enumeration defining available commands
Struct CommandContext structure holding parsed parameters and state
Class CommandParser class for argument parsing and validation
Schedulers
extract: Process Gaussian log files and extract thermodynamic data
check-done: Identify and organize completed calculations
check-errors: Identify and organize failed calculations
check-pcm: Identify PCM convergence failures
check-all: Run comprehensive job status checks
high-kj: Calculate high-level energies with output in kJ/mol units
high-au: Calculate high-level energies with detailed output in atomic units
Integration
The command system integrates with:
Configuration management for default values
Job scheduler detection for resource allocation
Multi-threading and resource management systems
Includes¶
config_manager.h(File config_manager.h)job_management/job_scheduler.h(File job_scheduler.h)stringunordered_mapvector