File gaussian_extractor.h

↰ Parent directory (extraction)

Core extraction engine and data structures for Gaussian log file processing.

Definition (extraction/gaussian_extractor.h)

Detailed Description

Le Nhan Pham

2025

This header file contains the core functionality for extracting thermodynamic data from Gaussian computational chemistry log files. It provides:

  • Multi-threaded file processing with resource management

  • Thread-safe data extraction and result collection

  • Memory and file handle management for large-scale processing

  • Integration with job scheduler systems for HPC environments

Features

  • Concurrent processing of multiple log files

  • Automatic resource management and memory limiting

  • Thread-safe error collection and reporting

  • Support for various thermodynamic calculations

  • Integration with configuration and job management systems

Model

The extraction system uses a producer-consumer model with:

  • File discovery and validation (single-threaded)

  • Parallel file processing (multi-threaded)

  • Struct Result collection and sorting (thread-safe)

  • Output generation (single-threaded)

Management

Comprehensive resource management includes:

  • Memory usage monitoring and limiting

  • File handle management to prevent exhaustion

  • Thread-safe error and warning collection

  • Integration with job scheduler resource limits

Includes

  • algorithm

  • atomic

  • condition_variable

  • functional

  • job_management/job_scheduler.h (File job_scheduler.h)

  • memory

  • mutex

  • string

  • vector

Included By

Classes

Functions

Variables