File thermo.h

↰ Parent directory (thermo)

Interface layer for integrating Namespace OpenThermo module with Namespace ComChemKit.

Definition (thermo/thermo.h)

Detailed Description

Le Nhan Pham

2025

This header provides the interface layer that bridges Namespace ComChemKit’s command system with the Namespace OpenThermo module, enabling thermodynamic analysis for multiple quantum chemistry programs.

Includes

• commands/command_system.h (File command_system.h)

• string

• vector

Included By

• File thermo_command.h

Namespaces

• Namespace ThermoInterface

Classes

• Struct ThermoResult

• Struct ThermoSettings

Functions

• Function ThermoInterface::calculate_thermal_corrections

• Function ThermoInterface::cleanup_thermo_module

• Function ThermoInterface::create_system_data

• Function ThermoInterface::display_molecular_info

• Function ThermoInterface::extract_basic_properties

• Function ThermoInterface::identify_program

• Function ThermoInterface::initialize_thermo_module

• Function ThermoInterface::print_program_header

• Function ThermoInterface::process_batch

• Function ThermoInterface::process_file