File chemsys.h

Core definitions and data structures for Namespace OpenThermo molecular thermochemistry calculations.

Definition (chemsys.h)

Detailed Description

Le Nhan Pham

2025

This header file contains fundamental constants, data structures, and type definitions used throughout the Namespace OpenThermo program for molecular thermochemistry calculations. It provides the basic building blocks for representing molecular systems and their properties.

Includes

• array

• cstdint

• string

• vector

Included By

• File atommass.h

• File calc.h

• File loadfile.h

• File symmetry.h

• File util.h

Classes

• Struct Atom

• Struct ExecutionConfig

• Struct SystemData

Enums

• Enum BavPreset

• Enum LowVibTreatment

Functions

• Function bavPresetName

• Function bavPresetValue

Variables

• Variable amu2kg

• Variable atm2Pa

• Variable au2cm_1

• Variable au2eV

• Variable au2J

• Variable au2kcal_mol

• Variable au2kJ_mol

• Variable b2a

• Variable cal2J

• Variable elemass

• Variable h

• Variable ind2name

• Variable isomass

• Variable isowei

• Variable kb

• Variable maxiso

• Variable NA

• Variable nelesupp

• Variable pi

• Variable R

• Variable wave2freq