TransportData.h Source File#
TransportData.h
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A map of string keys to values whose type can vary at runtime.
Definition AnyMap.h:427
Transport data for a single gas-phase species which can be used in mixture-averaged or multicomponent...
Definition TransportData.h:46
double polarizability
The polarizability of the molecule [m^3]. Default 0.0.
Definition TransportData.h:88
double acentric_factor
Pitzer's acentric factor [dimensionless]. Default 0.0.
Definition TransportData.h:96
double rotational_relaxation
The rotational relaxation number (the number of collisions it takes to equilibrate the rotational deg...
Definition TransportData.h:93
double dispersion_coefficient
dispersion normalized by e^2. [m^5] Default 0.0.
Definition TransportData.h:99
double dipole
The permanent dipole moment of the molecule [Coulomb-m]. Default 0.0.
Definition TransportData.h:85
void getParameters(AnyMap &transportNode) const override
Store the parameters needed to reconstruct a TransportData object.
Definition TransportData.cpp:130
void setCustomaryUnits(const string &geometry, double diameter, double well_depth, double dipole=0.0, double polarizability=0.0, double rot_relax=0.0, double acentric=0.0, double dispersion=0.0, double quad_polar=0.0)
Set the parameters using "customary" units: diameter in Angstroms, well depth in Kelvin,...
Definition TransportData.cpp:45
void validate(const Species &species) override
Check transport data for invalid parameters such as a geometry inconsistent with the atomic compositi...
Definition TransportData.cpp:62
Base class for transport data for a single species.
Definition TransportData.h:19
AnyMap parameters(bool withInput) const
Return the parameters such that an identical species transport object could be reconstructed using th...
Definition TransportData.cpp:14
virtual void getParameters(AnyMap &transportNode) const
Store the parameters needed to reconstruct a TransportData object.
Definition TransportData.cpp:24
This file contains definitions of constants, types and terms that are used in internal routines and a...
unique_ptr< TransportData > newTransportData(const AnyMap &node)
Create a new TransportData object from an AnyMap specification.
Definition TransportData.cpp:179
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