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OpenThermo 0.001.6 documentation
OpenThermo 0.001.6 documentation

User Guide:

  • Installation Guide
  • Installation Methods
  • Post-Build Setup
  • Troubleshooting
  • Performance Optimization
  • Testing
  • Uninstallation
  • Getting Help
  • Usage Guide
  • Command-Line Options
  • Configuration Files
  • Input File Formats
  • Output Files and Formats
  • Thermochemistry Calculation Methods
  • Usage Examples
  • Advanced Features
  • Troubleshooting

Developer Guide:

  • Developer Guide
  • Project Overview
  • Development Setup
  • Coding Standards
  • Contributing
  • Testing Guidelines
  • Continuous Integration
  • Release Process
  • Support and Communication

API Reference:

  • OpenThermo API
    • Namespace atommass
    • Namespace calc
    • Namespace HelpUtils
    • Namespace OpenThermo
    • Namespace symmetry
    • Namespace util
    • Struct Atom
    • Struct ThermoResult
    • Struct ExecutionConfig
    • Struct SymmetryData
    • Struct Vector3D
    • Struct SystemData
    • Class LoadFile
    • Class SymmetryDetector
    • Enum BavPreset
    • Enum LowVibTreatment
    • Enum OMPStrategy
    • Enum QuantumChemistryProgram
    • Function atommass::initmass
    • Function bavPresetName
    • Function bavPresetValue
    • Function calc::calcinertia
    • Function calc::calcthermo(const SystemData&, double, double)
    • Function calc::calcthermo(const SystemData&, double, double, double&, double&, double&, double&, double&, double&, double&, double&)
    • Function calc::ensemble
    • Function calc::file_exists
    • Function calc::getGconc
    • Function calc::getvibcontri(const SystemData&, int, double, double&, double&, double&, double&)
    • Function calc::getvibcontri(const SystemData&, double, double&, double&, double&, double&)
    • Function calc::showthermo
    • Function calc::showvibdetail
    • Function configure_openmp
    • Function detect_physical_cores
    • Function detect_scheduler_cpus
    • Function get_default_threads
    • Function HelpUtils::print_help
    • Function HelpUtils::print_input_help
    • Function HelpUtils::print_option_help
    • Function HelpUtils::print_output_help
    • Function HelpUtils::print_settings_help
    • Function HelpUtils::print_version
    • Function omp_get_level
    • Function omp_get_max_threads
    • Function omp_get_num_threads
    • Function omp_get_thread_num
    • Function omp_set_num_threads
    • Function select_strategy
    • Function strategy_description
    • Function symmetry::add_Cn
    • Function symmetry::add_perm
    • Function symmetry::add_SG
    • Function symmetry::PG_determ
    • Function symmetry::sym_elements
    • Function symmetry::symclass
    • Function symmetry::symm_check
    • Function symmetry::symm_cmass
    • Function symmetry::symm_crossp
    • Function symmetry::symm_cshift
    • Function symmetry::symm_dot
    • Function symmetry::symm_igcd
    • Function symmetry::symm_inversion
    • Function symmetry::symm_point_group
    • Function symmetry::symm_reflect
    • Function symmetry::symm_rotate
    • Function symmetry::symm_srotate
    • Function util::create_default_settings_file
    • Function util::deterprog
    • Function util::diagmat
    • Function util::get_option_str
    • Function util::loadarguments
    • Function util::loadsettings
    • Function util::loclabel
    • Function util::matmul
    • Function util::modmass
    • Function util::outotmfile
    • Function util::transpose
    • Function validate_thread_count
    • 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 OpenThermo::AUTHORS
    • Variable OpenThermo::PROJECT_URL
    • Variable OpenThermo::RELEASE_DATE
    • Variable OpenThermo::VERSION
    • Variable pi
    • Variable R
    • Variable wave2freq
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File atommass.h¶

Header for atomic mass and isotope data management.

Definition (atommass.h)¶

Detailed Description¶

Le Nhan Pham

2025

This header file declares functions and data structures for handling atomic mass calculations, isotope compositions, and element property initialization in Namespace OpenThermo.

Includes¶

  • chemsys.h (File chemsys.h)

Namespaces¶

  • Namespace atommass

Functions¶

  • Function atommass::initmass

Copyright © 2026, Le Nhan Pham
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On this page
  • File atommass.h
    • Definition (atommass.h)
    • Detailed Description
    • Includes
    • Namespaces
    • Functions