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18 #ifndef CT_MOLALITYVPSSTP_H
19 #define CT_MOLALITYVPSSTP_H
481 virtual bool addSpecies(shared_ptr<Species> spec);
495 const doublereal*
const molalities);
512 void setState_TPM(doublereal t, doublereal p,
const std::string& m);
521 getdlnActCoeffdlnN_numderiv(ld, dlnActCoeffdlnN);
524 virtual std::string
report(
bool show_thermo=
true,
525 doublereal threshold=1e-14)
const;
529 std::vector<vector_fp>& data)
const;
553 virtual void applyphScale(doublereal* acMolality)
const;
doublereal moleFSolventMin() const
Returns the minimum mole fraction in the molality formulation.
void setState_TPM(doublereal t, doublereal p, const doublereal *const molalities)
Set the temperature (K), pressure (Pa), and molalities (gmol kg-1) of the solutes.
void setpHScale(const int pHscaleType)
Set the pH scale, which determines the scale for single-ion activity coefficients.
virtual bool addSpecies(shared_ptr< Species > spec)
void setMolalitiesByName(const compositionMap &xMap)
Set the molalities of a phase.
std::map< std::string, double > compositionMap
Map connecting a string name with a double.
int activityConvention() const
We set the convention to molality here.
doublereal m_xmolSolventMIN
doublereal m_weightSolvent
Molecular weight of the Solvent.
int m_pHScalingType
Scaling to be used for output of single-ion species activity coefficients.
void setMoleFSolventMin(doublereal xmolSolventMIN)
Sets the minimum mole fraction in the molality formulation.
virtual std::string phaseOfMatter() const
String indicating the mechanical phase of the matter in this Phase.
virtual void getActivityConcentrations(doublereal *c) const
This method returns an array of generalized concentrations.
size_t m_indexCLM
Index of the phScale species.
virtual void getUnscaledMolalityActivityCoefficients(doublereal *acMolality) const
Get the array of unscaled non-dimensional molality based activity coefficients at the current solutio...
std::vector< double > vector_fp
Turn on the use of stl vectors for the basic array type within cantera Vector of doubles.
std::string name() const
Return the name of the phase.
void getMolalities(doublereal *const molal) const
This function will return the molalities of the species.
int pHScale() const
Reports the pH scale, which determines the scale for single-ion activity coefficients.
virtual void initThermo()
void calcMolalities() const
Calculates the molality of all species and stores the result internally.
virtual void setStateFromXML(const XML_Node &state)
Set equation of state parameter values from XML entries.
virtual std::string report(bool show_thermo=true, doublereal threshold=1e-14) const
returns a summary of the state of the phase as a string
virtual void getCsvReportData(std::vector< std::string > &names, std::vector< vector_fp > &data) const
Fills names and data with the column names and species thermo properties to be included in the output...
const int PHSCALE_NBS
Scale to be used for evaluation of single-ion activity coefficients is that used by the NBS standard ...
virtual size_t findCLMIndex() const
Returns the index of the Cl- species.
Class XML_Node is a tree-based representation of the contents of an XML file.
virtual void applyphScale(doublereal *acMolality) const
Apply the current phScale to a set of activity Coefficients or activities.
doublereal m_Mnaught
This is the multiplication factor that goes inside log expressions involving the molalities of specie...
const int PHSCALE_PITZER
Scale to be used for the output of single-ion activity coefficients is that used by Pitzer.
virtual void getActivities(doublereal *ac) const
Get the array of non-dimensional activities (molality based for this class and classes that derive fr...
vector_fp m_molalities
Current value of the molalities of the species in the phase.
MolalityVPSSTP()
Default Constructor.
virtual void getdlnActCoeffdlnN(const size_t ld, doublereal *const dlnActCoeffdlnN)
Get the array of derivatives of the log activity coefficients with respect to the log of the species ...
void setMolalities(const doublereal *const molal)
Set the molalities of the solutes in a phase.
A map of string keys to values whose type can vary at runtime.
virtual void getActivityCoefficients(doublereal *ac) const
Get the array of non-dimensional activity coefficients at the current solution temperature,...
virtual double osmoticCoefficient() const
Calculate the osmotic coefficient.
virtual void getMolalityActivityCoefficients(doublereal *acMolality) const
Get the array of non-dimensional molality based activity coefficients at the current solution tempera...
Namespace for the Cantera kernel.
virtual doublereal standardConcentration(size_t k=0) const
Return the standard concentration for the kth species.
virtual void setState(const AnyMap &state)
Set the state using an AnyMap containing any combination of properties supported by the thermodynamic...