OpenThermo API¶

Comprehensive API documentation for OpenThermo.

Class Hierarchy¶

- Namespace calc
  - Struct ThermoResult
- Namespace symmetry
  - Struct SymmetryData
  - Struct Vector3D
  - Class SymmetryDetector
- Namespace util
  - Enum QuantumChemistryProgram
- Struct Atom
- Struct ExecutionConfig
- Struct SystemData
- Class LoadFile
- Enum BavPreset
- Enum LowVibTreatment
- Enum OMPStrategy

File Hierarchy¶

- File atommass.h
- File calc.h
- File chemsys.h
- File help_utils.h
- File loadfile.h
- File omp_config.h
- File symmetry.h
- File util.h
- File version.h

Full API¶

Namespaces¶

Namespace atommass
- Detailed Description
- Functions

Namespace calc

Namespace HelpUtils
- Functions

Namespace OpenThermo
- Variables

Namespace symmetry

Namespace util
- Enums
- Functions

Classes and Structs¶

Struct Atom
- Struct Documentation
  - Atom
    - index
    - x
    - y
    - z
    - mass

Struct ExecutionConfig
- Struct Documentation
  - ExecutionConfig

Struct SymmetryData
- Struct Documentation
  - symmetry::SymmetryData
    - max_pgs
    - max_subgroups
    - pgsymb
    - nsgb
    - nsgr
    - sg
    - ng
    - cg

Struct Vector3D
- Struct Documentation
  - symmetry::Vector3D
    - Vector3D()
    - Vector3D()
    - Vector3D()
    - data()
    - data()
    - x
    - y
    - z

Class LoadFile
- Class Documentation
  - LoadFile

Class SymmetryDetector
- Class Documentation
  - symmetry::SymmetryDetector
    - detectPG()
    - PGname2rotsym()
    - ncenter
    - a
    - a_index
    - PGnameinit
    - PGname
    - rotsym

Functions¶

Function atommass::initmass
- Function Documentation
  - initmass()

Function bavPresetName
- Function Documentation
  - bavPresetName()

Function bavPresetValue
- Function Documentation
  - bavPresetValue()

Function calc::calcinertia
- Function Documentation
  - calcinertia()

Function calc::calcthermo(const SystemData&, double, double)
- Function Documentation
  - calcthermo()

Function calc::calcthermo(const SystemData&, double, double, double&, double&, double&, double&, double&, double&, double&, double&)
- Function Documentation
  - calcthermo()

Function calc::ensemble
- Function Documentation
  - ensemble()

Function calc::file_exists
- Function Documentation
  - file_exists()

Function calc::getGconc
- Function Documentation
  - getGconc()

Function calc::getvibcontri(const SystemData&, int, double, double&, double&, double&, double&)
- Function Documentation
  - getvibcontri()

Function calc::getvibcontri(const SystemData&, double, double&, double&, double&, double&)
- Function Documentation
  - getvibcontri()

Function calc::showthermo
- Function Documentation
  - showthermo()

Function calc::showvibdetail
- Function Documentation
  - showvibdetail()

Function configure_openmp
- Function Documentation
  - configure_openmp()

Function detect_physical_cores
- Function Documentation
  - detect_physical_cores()

Function detect_scheduler_cpus
- Function Documentation
  - detect_scheduler_cpus()

Function get_default_threads
- Function Documentation
  - get_default_threads()

Function HelpUtils::print_help
- Function Documentation
  - print_help()

Function HelpUtils::print_input_help
- Function Documentation
  - print_input_help()

Function HelpUtils::print_option_help
- Function Documentation
  - print_option_help()

Function HelpUtils::print_output_help
- Function Documentation
  - print_output_help()

Function HelpUtils::print_settings_help
- Function Documentation
  - print_settings_help()

Function HelpUtils::print_version
- Function Documentation
  - print_version()

Function omp_get_level
- Function Documentation
  - omp_get_level()

Function omp_get_max_threads
- Function Documentation
  - omp_get_max_threads()

Function omp_get_num_threads
- Function Documentation
  - omp_get_num_threads()

Function omp_get_thread_num
- Function Documentation
  - omp_get_thread_num()

Function omp_set_num_threads
- Function Documentation
  - omp_set_num_threads()

Function select_strategy
- Function Documentation
  - select_strategy()

Function strategy_description
- Function Documentation
  - strategy_description()

Function symmetry::add_Cn
- Function Documentation
  - add_Cn()

Function symmetry::add_perm
- Function Documentation
  - add_perm()

Function symmetry::add_SG
- Function Documentation
  - add_SG()

Function symmetry::PG_determ
- Function Documentation
  - PG_determ()

Function symmetry::sym_elements
- Function Documentation
  - sym_elements()

Function symmetry::symclass
- Function Documentation
  - symclass()

Function symmetry::symm_check
- Function Documentation
  - symm_check()

Function symmetry::symm_cmass
- Function Documentation
  - symm_cmass()

Function symmetry::symm_crossp
- Function Documentation
  - symm_crossp()

Function symmetry::symm_cshift
- Function Documentation
  - symm_cshift()

Function symmetry::symm_dot
- Function Documentation
  - symm_dot()

Function symmetry::symm_igcd
- Function Documentation
  - symm_igcd()

Function symmetry::symm_inversion
- Function Documentation
  - symm_inversion()

Function symmetry::symm_point_group
- Function Documentation
  - symm_point_group()

Function symmetry::symm_reflect
- Function Documentation
  - symm_reflect()

Function symmetry::symm_rotate
- Function Documentation
  - symm_rotate()

Function symmetry::symm_srotate
- Function Documentation
  - symm_srotate()

Function util::create_default_settings_file
- Function Documentation
  - create_default_settings_file()

Function util::deterprog
- Function Documentation
  - deterprog()

Function util::diagmat
- Function Documentation
  - diagmat()

Function util::get_option_str
- Function Documentation
  - get_option_str()

Function util::loadarguments
- Function Documentation
  - loadarguments()

Function util::loadsettings
- Function Documentation
  - loadsettings()

Function util::loclabel
- Function Documentation
  - loclabel()

Function util::matmul
- Function Documentation
  - matmul()

Function util::modmass
- Function Documentation
  - modmass()

Function util::outotmfile
- Function Documentation
  - outotmfile()

Function util::transpose
- Function Documentation
  - transpose()

Function validate_thread_count
- Function Documentation
  - validate_thread_count()

Variables¶

Variable amu2kg
- Variable Documentation
  - amu2kg

Variable atm2Pa
- Variable Documentation
  - atm2Pa

Variable au2cm_1
- Variable Documentation
  - au2cm_1

Variable au2eV
- Variable Documentation
  - au2eV

Variable au2J
- Variable Documentation
  - au2J

Variable au2kcal_mol
- Variable Documentation
  - au2kcal_mol

Variable au2kJ_mol
- Variable Documentation
  - au2kJ_mol

Variable b2a
- Variable Documentation
  - b2a

Variable cal2J
- Variable Documentation
  - cal2J

Variable elemass
- Variable Documentation
  - elemass

Variable h
- Variable Documentation
  - h

Variable ind2name
- Variable Documentation
  - ind2name

Variable isomass
- Variable Documentation
  - isomass

Variable isowei
- Variable Documentation
  - isowei

Variable kb
- Variable Documentation
  - kb

Variable maxiso
- Variable Documentation
  - maxiso

Variable NA
- Variable Documentation
  - NA

Variable nelesupp
- Variable Documentation
  - nelesupp

Variable OpenThermo::AUTHORS
- Variable Documentation
  - AUTHORS

Variable OpenThermo::PROJECT_URL
- Variable Documentation
  - PROJECT_URL

Variable OpenThermo::RELEASE_DATE
- Variable Documentation
  - RELEASE_DATE

Variable OpenThermo::VERSION
- Variable Documentation
  - VERSION

Variable pi
- Variable Documentation
  - pi

Variable R
- Variable Documentation
  - R

Variable wave2freq
- Variable Documentation
  - wave2freq