Todo List

Member Cantera::CHEMACT_RXN

Implement chemical activation reactions.

Member Cantera::getSpeciesThermoTypes (std::vector< XML_Node * > &spDataNodeList, int &has_nasa, int &has_shomate, int &has_simple, int &has_other)

Make sure that spDadta_node is species Data XML node by checking its name is speciesData

Member Cantera::getVPSSMgrTypes (std::vector< XML_Node * > &spDataNodeList, int &has_nasa_idealGas, int &has_nasa_constVol, int &has_shomate_idealGas, int &has_shomate_constVol, int &has_simple_idealGas, int &has_simple_constVol, int &has_water, int &has_tpx, int &has_hptx, int &has_other)

Make sure that spDadta_node is species Data XML node by checking its name is speciesData

Member ckr::checkBalance (std::ostream &f, speciesTable &speciesData, reactionList &r, std::vector< int > &unbalanced, double tolerance)

use reaction number stored in reaction object

Member ckr::getGroups (std::string::const_iterator begin, std::string::const_iterator end, std::vector< std::string > &esyms, std::vector< grouplist_t > &rxngroups)

allow non-integral stoichiometric coefficients

Member ctml::addFloat (Cantera::XML_Node &node, const std::string &titleString, const doublereal value, const std::string unitsString="", const std::string typeString="", const doublereal minval=Cantera::Undef, const doublereal maxval=Cantera::Undef)

I don't think this is used. Figure out what is used for writing floats, and codify that. minval and maxval should be codified. typeString should be codified as to its usage.

Member ctml::addFloatArray (Cantera::XML_Node &node, const std::string &titleString, const size_t n, const doublereal *const values, const std::string unitsString="", const std::string typeString="", const doublereal minval=Cantera::Undef, const doublereal maxval=Cantera::Undef)

I don't think this is used. Figure out what is used for writing integers, and codify that. unitsString shouldn't be here, since it's an int. typeString should be codified as to its usage.

Member ctml::addInteger (Cantera::XML_Node &node, const std::string &titleString, const int value, const std::string unitsString="", const std::string typeString="")

I don't think this is used. Figure out what is used for writing integers, and codify that. unitsString shouldn't be here, since it's an int. typeString should be codified as to its usage.

Member ctml::addIntegerArray (Cantera::XML_Node &node, const std::string &titleString, const size_t n, const int *const values, const std::string unitsString="", const std::string typeString="", const doublereal minval=Cantera::Undef, const doublereal maxval=Cantera::Undef)

unitsString shouldn't be here, since it's an int. typeString should be codified as to its usage.

Member ctml::CTML_Version

Codify what the CTML_Version number means.

Member DebyeHuckel::satPressure (doublereal T) const

This is probably not implemented correctly. The stability of the salt should be added into this calculation. The underlying water model may be called to get the stability of the pure water solution, if needed.

Member DebyeHuckel::setDensity (const doublereal rho)

Now have a compressible ss equation for liquid water. Therefore, this phase is compressible. May still want to change the independent variable however.

Member DebyeHuckel::setPressure (doublereal p)

Implement a variable pressure capability

Member DebyeHuckel::setTemperature (const doublereal temp)

Make Phase::setTemperature a virtual function

Member GeneralSpeciesThermo::install (std::string name, size_t index, int type, const doublereal *c, doublereal minTemp, doublereal maxTemp, doublereal refPressure)

Create a factory method for SpeciesThermoInterpType. That's basically what we are doing here.

Member GibbsExcessVPSSTP::setPressure (doublereal p)

Implement a variable pressure capability

Member GRI_30_Kinetics::gri30_updateKc ()

This formulation assumes an ideal gas.

Member HMWSoln::satPressure (doublereal T) const

This is probably not implemented correctly. The stability of the salt should be added into this calculation. The underlying water model may be called to get the stability of the pure water solution, if needed.

Member HMWSoln::setDensity (const doublereal rho)

Now have a compressible ss equation for liquid water. Therefore, this phase is compressible. May still want to change the independent variable however.

Member HMWSoln::setPressure (doublereal p)

Implement a variable pressure capability

Member HMWSoln::setTemperature (const doublereal temp)

Make Phase::setTemperature a virtual function

Member Kinetics::getFwdRateConstants (doublereal *kfwd)

DGG: recommend changing name to getFwdRateCoefficients.

Member Kinetics::getRevRateConstants (doublereal *krev, bool doIrreversible=false)

DGG: recommend changing name to getRevRateCoefficients.

Member Kinetics::incrementRxnCount ()

Should be protected?

Member mdp::checkfinite_ (double *tmp)

link it into the usual way Cantera handles Fortran calls

Class MolalityVPSSTP

Make two solvent minimum fractions. One would be for calculation of the non-ideal factors. The other one would be for purposes of stoichiometry evaluation. the stoichiometry evaluation one would be a 1E-13 limit. Anything less would create problems with roundoff error.

Class Phase

Make the concept of saving state vectors more general, so that it can handle other cases where there are additional internal state variables, such as the voltage, a potential energy, or a strain field.

Group Rate Coefficient Types

Finish implementing reaction rate types.

Group Rate Coefficient Types

Finish implementing reaction rate types.

Member Reaction::operator== (const Reaction &r) const

could be made faster

Member RedlichKwongMFTP::setTemperature (const doublereal temp)

Make Phase::setTemperature a virtual function

Class RootFind

Noise

General Search to be done when all else fails

Member StFlow::setState (size_t point, const doublereal *state, doublereal *x)

remove? may be unused

Member SurfPhase::m_pe

Fix potential energy Note, the potential energy terms seem to be orphaned at the moment. They are not connected to the Gibbs free energy calculation in this object

Class Transport

Provide a general mechanism to store the gradients of state variables within the system.

Member VCS_SOLVE::vcs_nondim_TP ()

Add a scale factor based on the total mole numbers. The algorithm contains hard coded numbers based on the total mole number. If we ever were faced with a problem with significantly different total kmol numbers than one the algorithm would have problems.

Member vcs_VolPhase::sendToVCS_GStar (double *const gstar) const

This function's documentation is incorrect.

Class VPStandardStateTP

Put some teeth into this level by overloading the setDensity() function. It should now throw an exception. Instead, setPressure routines should calculate the solution density and then call State:setDensity() directly.

Member XML_Reader::inquotes (const std::string &aline) const

why is this a class method?