Cantera
2.0
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the namespace for the CKReader packaage More...
Classes | |
class | CK_SyntaxError |
Exception class for syntax errors. More... | |
class | CKParser |
Chemkin mechanism file parser. More... | |
class | CKReader |
Chemkin file reader class. More... | |
class | Constituent |
A class for components of a composite object. More... | |
class | Element |
A class for elements. More... | |
class | RateCoeff |
Reaction rate coefficient class. More... | |
class | ReactionUnits |
Specifies the Units for all reactions. More... | |
class | Reaction |
A class for reactions. More... | |
class | RxnSpecies |
A class for species in a reaction. More... | |
class | Species |
Holds species data read in from entries in the THERMO section of a chemkin or nasa9 fortran formatted input file. More... | |
Typedefs | |
typedef std::vector< double > | vector_fp |
typedef std::vector< double > | vector_int |
typedef std::vector< Group > | groupList |
a list (vector) of Groups | |
typedef std::vector< Element > | elementList |
a list (vector) of Elements | |
typedef std::vector< Reaction > | reactionList |
a list of Reaction objects | |
typedef vector_int | group_t |
typedef std::vector< group_t > | grouplist_t |
typedef std::vector< Species > | speciesList |
Shorthand for a list of Species. | |
typedef std::map< std::string, Species > | speciesTable |
A map from species names to Species objects. | |
Functions | |
void | getDefaultAtomicWeights (map< string, double > &weights) |
Get table of atomic weights from the internal database. | |
void | writeKnownElements (ostream &s, string fmt) |
static string | int2s (int n, std::string fmt="%d") |
static int | parseGroupString (std::string str, std::vector< std::string > &esyms, vector_int &result) |
static void | illegalThermoLine (std::ostream &f, char n, int linenum=-1) |
Throw an exception if one of the four lines that must have 1, 2, 3, or 4 in column 80 do not. | |
static void | illegalNumber (std::ostream &f, std::string s, int linenum=-1) |
Throw an exception if number string is bad. | |
static string | d2e (string s) |
static double | de_atof (std::string s) |
static void | checkNASA9Temps (std::ostream &log, vector_fp &temp) |
Check validity of the temperatures defining the temperature ranges for the NASA9 polynomial species thermodynamic property fits. | |
static double | getNumberFromString (std::string s) |
static void | addElement (std::string symbol, double atoms, Species &sp, std::ostream &log) |
Add an element to a species. | |
static void | checkTemps (std::ostream &log, double tmin, double tmid, double tmax) |
Check validity of the three temperatures defining the two temperature ranges for the NASA polynomial species thermodynamic property fits. | |
static void | getSpecies (std::string s, int n, vector< RxnSpecies > &species, bool debug, std::ostream &log) |
int | getGroups (std::string::const_iterator begin, std::string::const_iterator end, std::vector< std::string > &esyms, std::vector< grouplist_t > &rxngroups) |
given a string specifying either the reactant or product side of a reaction equation, construct a list of Constituent objects containing the species symbols and stoichiometric coefficients. | |
bool | match (const std::string &s1, const std::string &s2) |
Perform a case-insensitive comparison of the first n2 characters of strings s1 and s2, where n2 is the length of s2. | |
void | removeWhiteSpace (std::string &s) |
Remove all white space from string s. | |
void | getTokens (std::string &s, int n, std::vector< std::string > &toks, char delim) |
Get tokens from char array of length n beginning at 'begin'. | |
bool | extractSlashData (std::string &s, std::string &name, std::string &data) |
Look for a slash-delimited number in string s, and if found set v to the numerical value, and set s to the portion of the string before the first slash. | |
string | capitalize (const std::string &word) |
Return a modified version of string word, in which the first letter is upper case, and the rest are lower case. | |
template<class K , class V > | |
void | getMapKeys (const std::map< K, V > &mp, std::vector< K > &keys) |
Fill vector 'keys' with the keys of map 'mp'. | |
template<class K , class V > | |
void | getMapValues (const std::map< K, V > &mp, std::vector< V > &values) |
Fill vector 'values' with the values of map 'mp'. | |
template<class T , class S > | |
T | max (T a, S b) |
Template to compare two objects a and b, possibly of different types, and return the greater of the two, converted to the type of a. | |
template<class T , class S > | |
T | min (T a, S b) |
Template to compare two objects a and b, possibly of different types, and * return the lesser of the two, converted to the type of a. | |
template<class S > | |
S | pad (const S &s, size_t n) |
Template to return a string equal to s, but padded with spaces on the right as necessary to make the length n. | |
template<class T > | |
T | absval (T x) |
Absolute value. | |
template<class L > | |
bool | valid (L &list) |
Iterate through a list of objects that have a numeric member named 'valid', and return false if for any object this attribute is not greater than 0. | |
bool | isKeyword (std::string word) |
Check whether string 'word' begins with a Chemkin keyword. | |
bool | checkThermo (std::ostream &log, speciesList &sp, double tol) |
Check the thermodynamic property parameterizations for all species. | |
bool | checkBalance (std::ostream &f, speciesTable &speciesData, reactionList &r, std::vector< int > &unbalanced, double tolerance) |
Check that all reactions balance. | |
bool | checkBalance (ostream &f, speciesTable &speciesData, reactionList &r, vector< int > &unbalanced, double tolerance=1.0e-3) |
bool | checkThermo (ostream &f, speciesList &species, double tol) |
bool | filter (const string &infile, const string &database, const string &outfile, const vector< int > &species, const vector< int > &reactions) |
static void | addElement (std::string symbol, double atoms, Species &sp, std::ostream &log) |
Add an element to a species. | |
static void | illegalNumber (std::ostream &f, std::string s, int linenum=-1) |
Throw an exception if number string is bad. | |
static std::string | d2e (std::string s) |
static double | de_atof (std::string s) |
static double | getNumberFromString (std::string s) |
static int | de_atoi (std::ostream &log, std::string s, int line=-1) |
Reaction | forwardReaction (const Reaction &rxn) |
Reaction | reverseReaction (const Reaction &rxn) |
double | cp (double t, const Species &s) |
non-dimensional heat capacity ( \( C_p/R \)) at constant P for one species | |
double | enthalpy (double t, const Species &s) |
enthalpy in Kelvin ( \( H/R \)) for one species. | |
double | entropy (double t, const Species &s) |
non-dimensional entropy ( \( S/R \)) for one species | |
double | gibbs (double t, const Species &s) |
Gibbs function in Kelvin ( \( G/R \)) for one species. | |
string | newTask (std::string msg) |
format a string for the log file message printed when starting a new task | |
bool | writeFalloff (int type, const vector_fp &c, std::ostream &log) |
print the falloff parameters for a pressure-dependent reaction | |
bool | writeRateCoeff (const RateCoeff &k, std::ostream &log) |
print the rate coefficient parameters | |
void | printReactionEquation (std::ostream &f, const Reaction &r) |
Write onto an output stream the chemical equation for a reaction. | |
string | reactionEquation (const Reaction &r) |
Write to a string the chemical equation for a reaction. | |
void | writeSpeciesData (std::ostream &log, const Species &spec) |
Write a summary of the properties of one species to the log file. | |
Variables | |
static double | _weights [] |
static char | _symbols [][3] |
const double | UNDEF = -9999.1234 |
const int | NoThermoDatabase = 10 |
readability constants | |
const int | HasTempRange = 11 |
Falloff Parameterizations | |
These constants are used to specify which falloff parameterization to use for a pressure-dependent reaction.
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const int | Lindemann = 0 |
const int | Troe = 1 |
const int | SRI = 2 |
Reaction Rate Types | |
These constant are used to specify the type of rate coefficient | |
const int | Arrhenius = 0 |
const int | LandauTeller = 1 |
const int | Jan = 2 |
const int | Fit1 = 3 |
Activation Energy Units | |
These constants specify the supported units for the activation energy of a reaction The default is to assume Cal_per_Mole for unspecified units in the activation energy as this was the original default | |
const int | Cal_per_Mole = 1 |
const int | Kcal_per_Mole = 2 |
const int | Joules_per_Mole = 3 |
const int | Kelvin = 4 |
const int | Electron_Volts = 5 |
const int | Kjoules_per_Mole = 6 |
Quantity Units | |
These constants define the supported units for number of molecules. | |
const int | Moles = 100 |
specify number of moles (6.023e23 molecules / mole) | |
const int | Molecules = 101 |
specify number of molecules | |
Reaction Types | |
const int | Elementary = 2000 |
elementary, pressure-independent reaction | |
const int | ThreeBody = 2001 |
three-body reaction | |
const int | Falloff = 2002 |
falloff reaction | |
const int | ChemAct = 2003 |
chemical activation reaction | |
the namespace for the CKReader packaage
typedef std::vector<Group> groupList |
a list (vector) of Groups
Definition at line 50 of file CKReader.h.
typedef std::vector<Element> elementList |
typedef std::vector<Reaction> reactionList |
a list of Reaction objects
Definition at line 255 of file Reaction.h.
typedef std::vector<Species> speciesList |
typedef std::map<std::string, Species> speciesTable |
void getDefaultAtomicWeights | ( | map< string, double > & | weights | ) |
Get table of atomic weights from the internal database.
weights | atomic symbol -> atomic weight map |
Example usage:
Note that if the atomic weight is requested for an unknown element symbol, the value zero will be returned.
Definition at line 87 of file atomicWeightDB.cpp.
Referenced by CKParser::readElementSection().
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Throw an exception if one of the four lines that must have 1, 2, 3, or 4 in column 80 do not.
Definition at line 52 of file CKParser.cpp.
Referenced by CKParser::readThermoRecord().
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Throw an exception if number string is bad.
Definition at line 63 of file CKParser.cpp.
Referenced by CKParser::readNASA9ThermoRecord(), and CKParser::readThermoRecord().
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Check validity of the temperatures defining the temperature ranges for the NASA9 polynomial species thermodynamic property fits.
log | log file output stream |
temp | Vector of temperatures |
Definition at line 105 of file CKParser.cpp.
Referenced by CKParser::readThermoSection().
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Add an element to a species.
symbol | element symbol |
atoms | number of atoms of this element in the species (may be non-integral) |
sp | Species object to add element to |
log | log file output stream |
Definition at line 149 of file CKParser.cpp.
References Species::comp, Species::elements, Constituent::name, and Constituent::number.
Referenced by CKParser::readNASA9ThermoRecord(), and CKParser::readThermoRecord().
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Check validity of the three temperatures defining the two temperature ranges for the NASA polynomial species thermodynamic property fits.
log | log file output stream |
tmin | minimum temperature |
tmid | intermediate temperature |
tmax | maximum temperature |
Definition at line 172 of file CKParser.cpp.
Referenced by CKParser::readThermoSection().
int ckr::getGroups | ( | std::string::const_iterator | begin, |
std::string::const_iterator | end, | ||
std::vector< std::string > & | esyms, | ||
std::vector< grouplist_t > & | rxngroups | ||
) |
given a string specifying either the reactant or product side of a reaction equation, construct a list of Constituent objects containing the species symbols and stoichiometric coefficients.
Definition at line 246 of file CKParser.cpp.
Referenced by CKParser::readReactionSection().
bool match | ( | const std::string & | s1, |
const std::string & | s2 | ||
) |
Perform a case-insensitive comparison of the first n2 characters of strings s1 and s2, where n2 is the length of s2.
Typically, s1 is an unknown string and s2 is the significant portion of a keyword. Returns true if a match is found, false otherwise. An asterisk in string s2 matches any character at that position.
Example: if s1 = "elements", then match(s1, "ELEM") would return true.
Definition at line 20 of file ckr_utils.cpp.
Referenced by isKeyword(), CKParser::readElementSection(), CKParser::readNASA9ThermoRecord(), CKParser::readNASA9ThermoSection(), CKParser::readReactionSection(), CKParser::readSpeciesSection(), CKParser::readThermoRecord(), and CKParser::readThermoSection().
void removeWhiteSpace | ( | std::string & | s | ) |
Remove all white space from string s.
Definition at line 34 of file ckr_utils.cpp.
Referenced by extractSlashData(), and CKParser::readReactionSection().
void getTokens | ( | std::string & | s, |
int | n, | ||
std::vector< std::string > & | toks, | ||
char | delim | ||
) |
Get tokens from char array of length n beginning at 'begin'.
Tokens are delimited by character 'delim' (space by default), with the exception of text contained within forward slashes ('/'), which is treated literally.
code vector<string> tokens; char line[] = "a b/3.0 txt/ c /4.0 6/ d"; int n = strlen(line); getTokens(line, n, tokens); for (int i = 0; i < tokens.size(); i++) cout << tokens[i] << endl; endcode
Definition at line 60 of file ckr_utils.cpp.
Referenced by CKParser::readElementSection(), CKParser::readNASA9ThermoRecord(), CKParser::readReactionSection(), CKParser::readSpeciesSection(), CKParser::readThermoRecord(), and CKParser::readThermoSection().
bool extractSlashData | ( | std::string & | s, |
std::string & | name, | ||
std::string & | data | ||
) |
Look for a slash-delimited number in string s, and if found set v to the numerical value, and set s to the portion of the string before the first slash.
Return true if slash data found, false otherwise.
Definition at line 117 of file ckr_utils.cpp.
References Cantera::npos, and removeWhiteSpace().
Referenced by CKParser::readElementSection(), and CKParser::readReactionSection().
std::string capitalize | ( | const std::string & | word | ) |
Return a modified version of string word, in which the first letter is upper case, and the rest are lower case.
Definition at line 153 of file ckr_utils.cpp.
Referenced by CKParser::readElementSection().
void ckr::getMapKeys | ( | const std::map< K, V > & | mp, |
std::vector< K > & | keys | ||
) |
Fill vector 'keys' with the keys of map 'mp'.
Definition at line 23 of file ckr_utils.h.
Referenced by checkBalance(), CKReader::validateSpecies(), and CKReader::writeReactions().
void ckr::getMapValues | ( | const std::map< K, V > & | mp, |
std::vector< V > & | values | ||
) |
Fill vector 'values' with the values of map 'mp'.
Definition at line 37 of file ckr_utils.h.
Referenced by Reaction::operator==().
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Template to compare two objects a and b, possibly of different types, and return the greater of the two, converted to the type of a.
The '<' operator is used for the comparison, and must be defined for the two types in question.
Definition at line 57 of file ckr_utils.h.
Referenced by DebyeHuckel::_lnactivityWaterHelgesonFixedForm(), Cantera::_minTemp(), Cantera::bound_step(), BEulerInt::boundStep(), ResidJacEval::calcDeltaSolnVariables(), PseudoBinaryVPSSTP::calcPseudoBinaryMoleFractions(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), NonlinearSolver::deltaBoundStep(), DenseMatrix::DenseMatrix(), WaterPropsIAPWS::densSpinodalSteam(), WaterPropsIAPWS::densSpinodalWater(), ChemEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TP(), vcs_MultiPhaseEquil::equilibrate_TV(), Troe3::F(), Troe4::F(), SRI3::F(), SRI5::F(), WF93::F(), IdealMolalSoln::getActivities(), ConstDensityThermo::getChemPotentials(), MolarityIonicVPSSTP::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealGasPhase::getChemPotentials(), LatticePhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), PhaseCombo_Interaction::getdlnActCoeffds(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), IdealMolalSoln::getMolalityActivityCoefficients(), IdealSolnGasVPSS::getPartialMolarEntropies(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealSolidSolnPhase::getPartialMolarEntropies(), LatticePhase::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), TransportFactory::getTransportData(), GeneralSpeciesThermo::install(), GeneralSpeciesThermo::install_STIT(), LatticeSolidPhase::maxTemp(), SpeciesThermoDuo< T1, T2 >::minTemp(), MultiPhaseEquil::MultiPhaseEquil(), NonlinearSolver::NonlinearSolver(), MolalityVPSSTP::osmoticCoefficient(), pad(), DenseMatrix::resize(), solveProb::resjac_eval(), solveSP::resjac_eval(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), PhaseCombo_Interaction::s_update_lnActCoeff(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), Phase::setConcentrations(), NonlinearSolver::setDefaultDeltaBoundsMagnitudes(), Phase::setMassFractions(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractions(), vcs_VolPhase::setMolesFromVCS(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), RootFind::solve(), solveSP::solveSP(), solveSP::solveSurfProb(), OneDim::ssnorm(), BEulerInt::step(), RootFind::theSame(), BEulerInt::time_step_control(), MixTransport::update_C(), MultiTransport::update_C(), AqueousTransport::update_C(), SimpleTransport::update_C(), LiquidTransport::update_C(), Troe3::updateTemp(), Troe4::updateTemp(), MultiTransport::updateThermal_T(), DustyGasTransport::updateTransport_C(), VCS_SOLVE::vcs(), VCS_SOLVE::vcs_deltag(), Cantera::vcs_determine_PhaseStability(), Cantera::vcs_equilibrate_1(), VCS_SOLVE::vcs_phaseStabilityTest(), VCS_SOLVE::vcs_popPhaseRxnStepSizes(), VCS_SOLVE::vcs_report(), and VCS_SOLVE::vcs_solve_TP().
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Template to compare two objects a and b, possibly of different types, and * return the lesser of the two, converted to the type of a.
The '<' operator is used for the comparison, and must be defined for the two types in question.
Definition at line 74 of file ckr_utils.h.
Referenced by Cantera::_maxTemp(), Cantera::bound_step(), MultiNewton::boundStep(), BEulerInt::boundStep(), NonlinearSolver::boundStep(), solveProb::calc_damping(), NonlinearSolver::calcSolnToResNormVector(), NonlinearSolver::computeResidWts(), VCS_SOLVE::delta_species(), MixtureFugacityTP::densityCalc(), WaterPropsIAPWS::densSpinodalSteam(), WaterPropsIAPWS::densSpinodalWater(), ChemEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_SP(), Domain1D::eval(), AxiStagnFlow::eval(), FreeFlame::eval(), ReactionPathDiagram::exportToDot(), Cantera::factorOverlap(), MultiPhaseEquil::getComponents(), GeneralSpeciesThermo::install(), GeneralSpeciesThermo::install_STIT(), SpeciesThermoDuo< T1, T2 >::maxTemp(), LatticeSolidPhase::minTemp(), RootFind::solve(), BEulerInt::step(), Cantera::subtractRD(), BEulerInt::time_step_control(), GasKinetics::updateKc(), VCS_SOLVE::vcs_add_all_deleted(), VCS_SOLVE::vcs_basopt(), VCS_SOLVE::vcs_birthGuess(), and VCS_SOLVE::vcs_prob_specifyFully().
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Template to return a string equal to s, but padded with spaces on the right as necessary to make the length n.
Definition at line 85 of file ckr_utils.h.
References max().
Referenced by CKReader::read().
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Iterate through a list of objects that have a numeric member named 'valid', and return false if for any object this attribute is not greater than 0.
Otherwise return true.
Definition at line 112 of file ckr_utils.h.
Referenced by checkThermo(), CKReader::read(), CKParser::readElementSection(), and CKReader::validateSpecies().
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Check whether string 'word' begins with a Chemkin keyword.
Definition at line 143 of file ckr_utils.h.
References match().
Referenced by CKParser::readElementSection(), CKParser::readNASA9ThermoRecord(), CKParser::readReactionSection(), CKParser::readSpeciesSection(), and CKParser::readThermoRecord().
bool ckr::checkThermo | ( | std::ostream & | log, |
speciesList & | sp, | ||
double | tol | ||
) |
Check the thermodynamic property parameterizations for all species.
The following are verified:
Definition at line 511 of file CKReader.cpp.
References absval(), cp(), Species::elements, enthalpy(), entropy(), Species::name, Species::thigh, Species::tlow, Species::tmid, Species::valid, and valid().
Referenced by CKReader::validateSpecies().
bool ckr::checkBalance | ( | std::ostream & | f, |
speciesTable & | speciesData, | ||
reactionList & | r, | ||
std::vector< int > & | unbalanced, | ||
double | tolerance | ||
) |
Check that all reactions balance.
speciesData | species property dataset used to look up elemental compositions. |
r | list of reactions to check |
unbalanced | list of integers specifying reaction numbers of unbalanced reactions. |
Definition at line 686 of file CKReader.cpp.
References getMapKeys().
Referenced by CKReader::validateReactions().
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Add an element to a species.
symbol | element symbol |
atoms | number of atoms of this element in the species (may be non-integral) |
sp | Species object to add element to |
log | log file output stream |
Definition at line 39 of file NASA9Parser.cpp.
References Species::comp, Species::elements, Constituent::name, and Constituent::number.
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Throw an exception if number string is bad.
Definition at line 56 of file NASA9Parser.cpp.
double cp | ( | double | t, |
const Species & | s | ||
) |
non-dimensional heat capacity ( \( C_p/R \)) at constant P for one species
t | temperature |
s | species object |
Definition at line 21 of file thermoFunctions.cpp.
References Species::highCoeffs, Species::lowCoeffs, Species::nTempRegions, Species::thermoFormatType, and Species::tmid.
Referenced by checkThermo(), PureFluidPhase::cp_mole(), RedlichKwongMFTP::cp_mole(), PDSS_Water::cp_mole(), RedlichKisterVPSSTP::cp_mole(), MargulesVPSSTP::cp_mole(), MixedSolventElectrolyte::cp_mole(), PhaseCombo_Interaction::cp_mole(), PDSS_Water::cp_R_ref(), HMWSoln::cv_mole(), enthalpy(), entropy(), WaterSSTP::getCp_R(), WaterSSTP::getCp_R_ref(), gibbs(), NasaPoly1::updateProperties(), ShomatePoly::updateProperties(), and MultiTransport::updateThermal_T().
double enthalpy | ( | double | t, |
const Species & | s | ||
) |
enthalpy in Kelvin ( \( H/R \)) for one species.
t | temperature |
s | species object |
Definition at line 55 of file thermoFunctions.cpp.
References cp(), Species::highCoeffs, Species::lowCoeffs, Species::nTempRegions, Species::thermoFormatType, and Species::tmid.
Referenced by checkThermo(), and gibbs().
double entropy | ( | double | t, |
const Species & | s | ||
) |
non-dimensional entropy ( \( S/R \)) for one species
t | temperature |
s | species object |
Definition at line 90 of file thermoFunctions.cpp.
References cp(), Species::highCoeffs, Species::lowCoeffs, Species::nTempRegions, Species::thermoFormatType, and Species::tmid.
Referenced by checkThermo(), and gibbs().
double gibbs | ( | double | t, |
const Species & | s | ||
) |
Gibbs function in Kelvin ( \( G/R \)) for one species.
t | temperature |
s | species object |
Definition at line 124 of file thermoFunctions.cpp.
References cp(), enthalpy(), entropy(), Species::highCoeffs, Species::lowCoeffs, Species::thermoFormatType, and Species::tmid.
std::string newTask | ( | std::string | msg | ) |
format a string for the log file message printed when starting a new task
Definition at line 18 of file writelog.cpp.
Referenced by CKReader::read(), and CKReader::validateSpecies().
bool ckr::writeFalloff | ( | int | type, |
const vector_fp & | c, | ||
std::ostream & | log | ||
) |
print the falloff parameters for a pressure-dependent reaction
Definition at line 27 of file writelog.cpp.
Referenced by CKReader::writeReactions().
bool writeRateCoeff | ( | const RateCoeff & | k, |
std::ostream & | log | ||
) |
print the rate coefficient parameters
Definition at line 86 of file writelog.cpp.
References RateCoeff::A, RateCoeff::B, RateCoeff::b, RateCoeff::C, RateCoeff::E, RateCoeff::n, and RateCoeff::type.
Referenced by CKReader::writeReactions().
void printReactionEquation | ( | std::ostream & | f, |
const Reaction & | r | ||
) |
Write onto an output stream the chemical equation for a reaction.
Definition at line 142 of file writelog.cpp.
References reactionEquation().
Referenced by CKReader::writeReactions().
std::string reactionEquation | ( | const Reaction & | r | ) |
Write to a string the chemical equation for a reaction.
Definition at line 152 of file writelog.cpp.
References Reaction::isFalloffRxn, Reaction::isReversible, Reaction::isThreeBodyRxn, Reaction::products, Reaction::reactants, and Reaction::thirdBody.
Referenced by printReactionEquation().
void writeSpeciesData | ( | std::ostream & | log, |
const Species & | spec | ||
) |
Write a summary of the properties of one species to the log file.
log | log file output stream |
spec | instance of Species class |
Definition at line 214 of file writelog.cpp.
References Species::elements, Species::highCoeffs, Species::id, Species::lowCoeffs, Species::nTempRegions, Species::phase, Species::thermoFormatType, Species::thigh, Species::tlow, and Species::tmid.
Referenced by CKParser::readNASA9ThermoSection(), and CKParser::readThermoSection().
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Definition at line 18 of file atomicWeightDB.cpp.
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Definition at line 44 of file atomicWeightDB.cpp.
const int NoThermoDatabase = 10 |
readability constants
Definition at line 28 of file CKParser.h.
Referenced by CKReader::read(), and CKParser::readThermoSection().
const int Moles = 100 |
specify number of moles (6.023e23 molecules / mole)
Definition at line 85 of file ckr_defs.h.
Referenced by CKParser::readReactionSection().
const int Molecules = 101 |
specify number of molecules
Definition at line 86 of file ckr_defs.h.
Referenced by CKParser::readReactionSection().
const int Elementary = 2000 |
elementary, pressure-independent reaction
Definition at line 29 of file Reaction.h.
const int ThreeBody = 2001 |
three-body reaction
Definition at line 30 of file Reaction.h.
Referenced by CKParser::readReactionSection().
const int Falloff = 2002 |
falloff reaction
Definition at line 31 of file Reaction.h.
Referenced by CKParser::readReactionSection().
const int ChemAct = 2003 |
chemical activation reaction
Definition at line 32 of file Reaction.h.
Referenced by CKParser::readReactionSection().