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Cleaned up Doxygen docs for the Phase and ThermoPhase classes

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This commit is contained in:
Ray Speth 2013-02-14 01:02:14 +00:00
parent 503a12b7aa
commit ffd4a7418d
4 changed files with 87 additions and 295 deletions
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38
include/cantera/thermo/Phase.h
View file

@ -179,16 +179,16 @@ public:
//! Return the element constraint type
//! Possible types include:
//!
//! CT_ELEM_TYPE_TURNEDOFF -1
//! CT_ELEM_TYPE_ABSPOS 0
//! CT_ELEM_TYPE_ELECTRONCHARGE 1
//! CT_ELEM_TYPE_CHARGENEUTRALITY 2
//! CT_ELEM_TYPE_LATTICERATIO 3
//! CT_ELEM_TYPE_KINETICFROZEN 4
//! CT_ELEM_TYPE_SURFACECONSTRAINT 5
//! CT_ELEM_TYPE_OTHERCONSTRAINT 6
//! CT_ELEM_TYPE_TURNEDOFF -1
//! CT_ELEM_TYPE_ABSPOS 0
//! CT_ELEM_TYPE_ELECTRONCHARGE 1
//! CT_ELEM_TYPE_CHARGENEUTRALITY 2
//! CT_ELEM_TYPE_LATTICERATIO 3
//! CT_ELEM_TYPE_KINETICFROZEN 4
//! CT_ELEM_TYPE_SURFACECONSTRAINT 5
//! CT_ELEM_TYPE_OTHERCONSTRAINT 6
//!
//! The default is CT_ELEM_TYPE_ABSPOS.
//! The default is `CT_ELEM_TYPE_ABSPOS`.
//! @param m Element index
//! @return Returns the element type
int elementType(size_t m) const;
@ -295,8 +295,8 @@ public:
//!@{
//! Set the species mole fractions by name.
//! @param xMap map from species names to mole fraction values.
//! Species not listed by name in \c xMap are set to zero.
//! @param xMap map from species names to mole fraction values.
void setMoleFractionsByName(compositionMap& xMap);
//! Set the mole fractions of a group of species by name. Species which
@ -305,8 +305,8 @@ public:
void setMoleFractionsByName(const std::string& x);
//! Set the species mass fractions by name.
//! @param yMap map from species names to mass fraction values.
//! Species not listed by name in \c yMap are set to zero.
//! @param yMap map from species names to mass fraction values.
void setMassFractionsByName(compositionMap& yMap);
//! Set the species mass fractions by name.
@ -457,8 +457,9 @@ public:
//! Set the mass fractions to the specified values and normalize them.
//! @param[in] y Array of unnormalized mass fraction values. Length
//! must be greater than or equal to the number of species. The Ptate
//! object will normalize this vector before storing its contents.
//! must be greater than or equal to the number of
//! species. The Phase object will normalize this vector
//! before storing its contents.
virtual void setMassFractions(const doublereal* const y);
//! Set the mass fractions to the specified values without normalizing.
@ -470,7 +471,7 @@ public:
//! Get the species concentrations (kmol/m^3).
//! @param[out] c Array of species concentrations Length must be
//! greater than or equal to the number of species.
//! greater than or equal to the number of species.
void getConcentrations(doublereal* const c) const;
//! Concentration of species k.
@ -484,9 +485,10 @@ public:
//! Therefore, we have possibly changed the pressure of the phase by
//! calling this routine.
//! @param[in] conc Array of concentrations in dimensional units. For
//! bulk phases c[k] is the concentration of the kth species in kmol/m3.
//! For surface phases, c[k] is the concentration in kmol/m2. The length of
//! the vector is the numberof species in the phase.
//! bulk phases c[k] is the concentration of the kth
//! species in kmol/m3. For surface phases, c[k] is the
//! concentration in kmol/m2. The length of the vector
//! is the number of species in the phase.
virtual void setConcentrations(const doublereal* const conc);
//! Returns a const pointer to the start of the moleFraction/MW array.
@ -541,7 +543,7 @@ public:
//! Set the internally stored density (kg/m^3) of the phase
//! Note the density of a phase is an independent variable.
//! @param[in] density density (kg/m^3).
//! @param[in] density_ density (kg/m^3).
virtual void setDensity(const doublereal density_) {
if (density_ <= 0.0) {
throw CanteraError("Phase::setDensity()", "density must be positive");

90
include/cantera/thermo/ThermoPhase.h
View file

@ -42,7 +42,7 @@ class XML_Node;
//! Base class for a phase with thermodynamic properties.
/*!
* Class %ThermoPhase is the base class for the family of classes
* Class ThermoPhase is the base class for the family of classes
* that represent phases of matter of any type. It defines a
* common public interface, and implements a few methods. Most of
* the methods, however, are declared virtual and are meant to be
@ -51,9 +51,8 @@ class XML_Node;
* through pointers of type ThermoPhase* that point to objects of
* subclasses of ThermoPhase.
*
* Class %ThermoPhase extends class Phase by adding methods to compute
* thermodynamic
* properties in addition to the ones (temperature, density,
* Class ThermoPhase extends class Phase by adding methods to compute
* thermodynamic properties in addition to the ones (temperature, density,
* composition) that class Phase provides. The distinction is that
* the methods declared in ThermoPhase require knowing the
* particular equation of state of the phase of interest, while
@ -139,11 +138,8 @@ public:
*/
virtual ThermoPhase* duplMyselfAsThermoPhase() const;
/**
*
* @name Information Methods
* @{
*/
//! @name Information Methods
//! @{
//! Equation of state type flag.
/*!
@ -164,7 +160,6 @@ public:
return m_spthermo->refPressure();
}
//! Minimum temperature for which the thermodynamic data for the species
//! or phase are valid.
/*!
@ -261,11 +256,9 @@ public:
return m_chargeNeutralityNecessary;
}
/**
* @}
* @name Molar Thermodynamic Properties of the Solution
* @{
*/
//! @}
//! @name Molar Thermodynamic Properties of the Solution
//! @{
/// Molar enthalpy. Units: J/kmol.
virtual doublereal enthalpy_mole() const {
@ -300,18 +293,15 @@ public:
/**
* @returns species vibrational specific heat at
* constant volume.
*
*/
/// Molar heat capacity at constant volume. Units: J/kmol/K.
virtual doublereal cv_vib(int, double) const {
return err("cv_vib");
}
/**
* @}
* @name Mechanical Properties
* @{
*/
//! @}
//! @name Mechanical Properties
//! @{
//! Return the thermodynamic pressure (Pa).
/*!
@ -520,6 +510,10 @@ public:
* Inherited classes are responsible for overriding the default
* values if necessary.
*
* On return uA contains the powers of the units (MKS assumed)
* of the standard concentrations and generalized concentrations
* for the kth species.
*
* @param uA Output vector containing the units
* uA[0] = kmol units - default = 1
* uA[1] = m units - default = -nDim(), the number of spatial
@ -929,10 +923,8 @@ public:
//
//@}
/**
* @name Specific Properties
* @{
*/
//! @name Specific Properties
//@{
/**
* Specific enthalpy. Units: J/kg.
@ -1101,8 +1093,9 @@ public:
/*!
* @param h Specific enthalpy (J/kg)
* @param p Pressure (Pa)
* @param tol Optional parameter setting the tolerance of the
* calculation. Defaults to 1.0E-4
* @param tol Optional parameter setting the tolerance of the calculation.
* Important for some applications where numerical Jacobians
* are being calculated.Defaults to 1.0E-4
*/
virtual void setState_HP(doublereal h, doublereal p, doublereal tol = 1.e-4);
@ -1113,8 +1106,9 @@ public:
*
* @param u specific internal energy (J/kg)
* @param v specific volume (m^3/kg).
* @param tol Optional parameter setting the tolerance of the
* calculation. Defaults to 1.0E-4
* @param tol Optional parameter setting the tolerance of the calculation.
* Important for some applications where numerical Jacobians
* are being calculated.Defaults to 1.0E-4
*/
virtual void setState_UV(doublereal u, doublereal v, doublereal tol = 1.e-4);
@ -1124,8 +1118,9 @@ private:
/*!
* @param h Specific enthalpy or internal energy (J/kg)
* @param p Pressure (Pa) or specific volume (m^3/kg)
* @param tol Optional parameter setting the tolerance of the
* calculation. Defaults to 1.0E-4
* @param tol Optional parameter setting the tolerance of the calculation.
* Defaults to 1.0E-4. Important for some applications where
* numerical Jacobians are being calculated.
* @param doUV True if solving for UV, false for HP.
*/
void setState_HPorUV(doublereal h, doublereal p,
@ -1140,8 +1135,9 @@ public:
*
* @param s specific entropy (J/kg/K)
* @param p specific pressure (Pa).
* @param tol Optional parameter setting the tolerance of the
* calculation. Defaults to 1.0E-4
* @param tol Optional parameter setting the tolerance of the calculation.
* Defaults to 1.0E-4. Important for some applications where
* numerical Jacobians are being calculated.
*/
virtual void setState_SP(doublereal s, doublereal p, doublereal tol = 1.e-4);
@ -1152,8 +1148,9 @@ public:
*
* @param s specific entropy (J/kg/K)
* @param v specific volume (m^3/kg).
* @param tol Optional parameter setting the tolerance of the
* calculation. Defaults to 1.0E-4
* @param tol Optional parameter setting the tolerance of the calculation.
* Defaults to 1.0E-4. Important for some applications where
* numerical Jacobians are being calculated.
*/
virtual void setState_SV(doublereal s, doublereal v, doublereal tol = 1.e-4);
@ -1163,8 +1160,9 @@ private:
/*!
* @param s Specific entropy (J/kg)
* @param p Pressure (Pa) or specific volume (m^3/kg)
* @param tol Optional parameter setting the tolerance of the
* calculation. Defaults to 1.0E-4
* @param tol Optional parameter setting the tolerance of the calculation.
* Defaults to 1.0E-4. Important for some applications where
* numerical Jacobians are being calculated.
* @param doSV True if solving for SV, false for SP.
*/
void setState_SPorSV(doublereal s, doublereal p,
@ -1497,11 +1495,9 @@ public:
*/
virtual void setStateFromXML(const XML_Node& state);
/**
* @}
* @name Derivatives of Thermodynamic Variables needed for Applications
* @{
*/
//! @}
//! @name Derivatives of Thermodynamic Variables needed for Applications
//! @{
//! Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along
//! a line in parameter space or along a line in physical space
@ -1584,11 +1580,9 @@ public:
virtual void getdlnActCoeffdlnN_numderiv(const size_t ld, doublereal* const dlnActCoeffdlnN);
/**
* @}
* @name Printing
* @{
*/
//! @}
//! @name Printing
//! @{
//! returns a summary of the state of the phase as a string
/*!
@ -1640,7 +1634,7 @@ protected:
doublereal m_phi;
/// Vector of element potentials.
/// -> length equal to number of elements
/// Length equal to number of elements.
vector_fp m_lambdaRRT;
//! Boolean indicating whether there is a valid set of saved element potentials

1
src/thermo/Phase.cpp
View file

@ -103,7 +103,6 @@ Phase& Phase::operator=(const Phase& right)
return *this;
}
// Destructor.
Phase::~Phase()
{
if (m_xml) {

253
src/thermo/ThermoPhase.cpp
View file

@ -21,9 +21,6 @@ using namespace ctml;
namespace Cantera
{
//! Constructor. Note that ThermoPhase is meant to be used as
//! a base class, so this constructor should not be called
//! explicitly.
ThermoPhase::ThermoPhase() :
Phase(),
m_spthermo(0), m_speciesData(0),
@ -46,13 +43,6 @@ ThermoPhase::~ThermoPhase()
m_spthermo = 0;
}
//====================================================================================================================
/*
* Copy Constructor for the ThermoPhase object.
*
* Currently, this is implemented, but not tested. If called it will
* throw an exception until fully tested.
*/
ThermoPhase::ThermoPhase(const ThermoPhase& right) :
Phase(),
m_spthermo(0),
@ -67,13 +57,7 @@ ThermoPhase::ThermoPhase(const ThermoPhase& right) :
*/
*this = operator=(right);
}
//====================================================================================================================
/*
* operator=()
*
* Note this stuff will not work until the underlying phase
* has a working assignment operator
*/
ThermoPhase& ThermoPhase::
operator=(const ThermoPhase& right)
{
@ -123,38 +107,27 @@ operator=(const ThermoPhase& right)
m_ssConvention = right.m_ssConvention;
return *this;
}
//====================================================================================================================
/*
* Duplication routine for objects which inherit from
* ThermoPhase.
*
* This virtual routine can be used to duplicate thermophase objects
* inherited from ThermoPhase even if the application only has
* a pointer to ThermoPhase to work with.
*
* Currently, this is not fully implemented. If called, an
* exception will be called by the ThermoPhase copy constructor.
*/
ThermoPhase* ThermoPhase::duplMyselfAsThermoPhase() const
{
return new ThermoPhase(*this);
}
//====================================================================================================================
int ThermoPhase::activityConvention() const
{
return cAC_CONVENTION_MOLAR;
}
//=================================================================================================================
int ThermoPhase::standardStateConvention() const
{
return m_ssConvention;
}
//=================================================================================================================
doublereal ThermoPhase::logStandardConc(size_t k) const
{
return log(standardConcentration(k));
}
//=================================================================================================================
void ThermoPhase::getActivities(doublereal* a) const
{
getActivityConcentrations(a);
@ -162,7 +135,7 @@ void ThermoPhase::getActivities(doublereal* a) const
a[k] /= standardConcentration(k);
}
}
//=================================================================================================================
void ThermoPhase::getLnActivityCoefficients(doublereal* lnac) const
{
getActivityCoefficients(lnac);
@ -170,40 +143,40 @@ void ThermoPhase::getLnActivityCoefficients(doublereal* lnac) const
lnac[k] = std::log(lnac[k]);
}
}
//=================================================================================================================
void ThermoPhase::setState_TPX(doublereal t, doublereal p, const doublereal* x)
{
setMoleFractions(x);
setState_TP(t,p);
}
//=================================================================================================================
void ThermoPhase::setState_TPX(doublereal t, doublereal p, compositionMap& x)
{
setMoleFractionsByName(x);
setState_TP(t,p);
}
//=================================================================================================================
void ThermoPhase::setState_TPX(doublereal t, doublereal p, const std::string& x)
{
compositionMap xx = parseCompString(x, speciesNames());
setMoleFractionsByName(xx);
setState_TP(t,p);
}
//=================================================================================================================
void ThermoPhase::setState_TPY(doublereal t, doublereal p,
const doublereal* y)
{
setMassFractions(y);
setState_TP(t,p);
}
//=================================================================================================================
void ThermoPhase::setState_TPY(doublereal t, doublereal p,
compositionMap& y)
{
setMassFractionsByName(y);
setState_TP(t,p);
}
//=================================================================================================================
void ThermoPhase::setState_TPY(doublereal t, doublereal p,
const std::string& y)
{
@ -211,42 +184,36 @@ void ThermoPhase::setState_TPY(doublereal t, doublereal p,
setMassFractionsByName(yy);
setState_TP(t,p);
}
//=================================================================================================================
void ThermoPhase::setState_TP(doublereal t, doublereal p)
{
setTemperature(t);
setPressure(p);
}
//=================================================================================================================
void ThermoPhase::setState_PX(doublereal p, doublereal* x)
{
setMoleFractions(x);
setPressure(p);
}
//=================================================================================================================
void ThermoPhase::setState_PY(doublereal p, doublereal* y)
{
setMassFractions(y);
setPressure(p);
}
//=================================================================================================================
void ThermoPhase::setState_HP(doublereal Htarget, doublereal p,
doublereal dTtol)
{
setState_HPorUV(Htarget, p, dTtol, false);
}
//=================================================================================================================
void ThermoPhase::setState_UV(doublereal u, doublereal v,
doublereal dTtol)
{
setState_HPorUV(u, v, dTtol, true);
}
//=================================================================================================================
void ThermoPhase::setState_conditional_TP(doublereal t, doublereal p, bool set_p)
{
@ -256,16 +223,6 @@ void ThermoPhase::setState_conditional_TP(doublereal t, doublereal p, bool set_p
}
}
// Do the convergence work
/*
* We assume here that H at constant P is a monotonically increasing
* function of T.
* We assume here that U at constant V is a monotonically increasing
* function of T.
*
* Note, the value of dTtol may become important for some applications
* where numerical jacobians are being calculated.
*/
void ThermoPhase::setState_HPorUV(doublereal Htarget, doublereal p,
doublereal dTtol, bool doUV)
{
@ -457,32 +414,19 @@ void ThermoPhase::setState_HPorUV(doublereal Htarget, doublereal p,
throw CanteraError("setState_HPorUV (HP)", ErrString);
}
}
//=================================================================================================================
void ThermoPhase::setState_SP(doublereal Starget, doublereal p,
doublereal dTtol)
{
setState_SPorSV(Starget, p, dTtol, false);
}
//=================================================================================================================
void ThermoPhase::setState_SV(doublereal Starget, doublereal v,
doublereal dTtol)
{
setState_SPorSV(Starget, v, dTtol, true);
}
//=================================================================================================================
// Do the convergence work for fixed entropy situations
/*
* We assume here that S at constant P is a monotonically increasing
* function of T.
* We assume here that S at constant V is a monotonically increasing
* function of T.
*
* Note, the value of dTtol may become important for some applications
* where numerical jacobians are being calculated.
*/
void ThermoPhase::setState_SPorSV(doublereal Starget, doublereal p,
doublereal dTtol, bool doSV)
{
@ -656,7 +600,6 @@ void ThermoPhase::setState_SPorSV(doublereal Starget, doublereal p,
throw CanteraError("setState_SPorSV (SP)", ErrString);
}
}
//=================================================================================================================
doublereal ThermoPhase::err(const std::string& msg) const
{
@ -665,33 +608,6 @@ doublereal ThermoPhase::err(const std::string& msg) const
return 0.0;
}
/*
* Returns the units of the standard and general concentrations
* Note they have the same units, as their divisor is
* defined to be equal to the activity of the kth species
* in the solution, which is unitless.
*
* This routine is used in print out applications where the
* units are needed. Usually, MKS units are assumed throughout
* the program and in the XML input files.
*
* On return uA contains the powers of the units (MKS assumed)
* of the standard concentrations and generalized concentrations
* for the kth species.
*
* The base %ThermoPhase class assigns the default quantities
* of (kmol/m3).
* Inherited classes are responsible for overriding the default
* values if necessary.
*
* uA[0] = kmol units - default = 1
* uA[1] = m units - default = -nDim(), the number of spatial
* dimensions in the Phase class.
* uA[2] = kg units - default = 0;
* uA[3] = Pa(pressure) units - default = 0;
* uA[4] = Temperature units - default = 0;
* uA[5] = time units - default = 0
*/
void ThermoPhase::getUnitsStandardConc(double* uA, int k, int sizeUA) const
{
for (int i = 0; i < sizeUA; i++) {
@ -715,21 +631,7 @@ void ThermoPhase::getUnitsStandardConc(double* uA, int k, int sizeUA) const
}
}
}
//=================================================================================================================
// Install a species thermodynamic property manager.
/*
* The species thermodynamic property manager
* computes properties of the pure species for use in
* constructing solution properties. It is meant for internal
* use, and some classes derived from ThermoPhase may not use
* any species thermodynamic property manager. This method is
* called by function importPhase() in importCTML.cpp.
*
* @param spthermo input pointer to the species thermodynamic property
* manager.
*
* @internal
*/
void ThermoPhase::setSpeciesThermo(SpeciesThermo* spthermo)
{
if (m_spthermo) {
@ -739,15 +641,7 @@ void ThermoPhase::setSpeciesThermo(SpeciesThermo* spthermo)
}
m_spthermo = spthermo;
}
//=================================================================================================================
// Return a changeable reference to the calculation manager
// for species reference-state thermodynamic properties
/*
*
* @param k Species id. The default is -1, meaning return the default
*
* @internal
*/
SpeciesThermo& ThermoPhase::speciesThermo(int k)
{
if (!m_spthermo) {
@ -756,22 +650,7 @@ SpeciesThermo& ThermoPhase::speciesThermo(int k)
}
return *m_spthermo;
}
//=================================================================================================================
/*
* initThermoFile():
*
* Initialization of a phase using an xml file.
*
* This routine is a precursor to initThermoXML(XML_Node*)
* routine, which does most of the work.
*
* @param infile XML file containing the description of the
* phase
*
* @param id Optional parameter identifying the name of the
* phase. If none is given, the first XML
* phase element will be used.
*/
void ThermoPhase::initThermoFile(const std::string& inputFile,
const std::string& id)
{
@ -807,27 +686,7 @@ void ThermoPhase::initThermoFile(const std::string& inputFile,
}
delete fxml;
}
//=================================================================================================================
/*
* Import and initialize a ThermoPhase object
*
* This function is called from importPhase()
* after the elements and the
* species are initialized with default ideal solution
* level data.
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
* description of the phase, including all of the
* species data. In other words while "phase" must
* point to an XML phase object, it must have
* sibling nodes "speciesData" that describe
* the species in the phase.
* @param id ID of the phase. If nonnull, a check is done
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void ThermoPhase::initThermoXML(XML_Node& phaseNode, const std::string& id)
{
@ -869,21 +728,6 @@ void ThermoPhase::getReferenceComposition(doublereal* const x) const
}
}
/*
* Initialize.
*
* This method is provided to allow
* subclasses to perform any initialization required after all
* species have been added. For example, it might be used to
* resize internal work arrays that must have an entry for
* each species. The base class implementation does nothing,
* and subclasses that do not require initialization do not
* need to overload this method. When importing a CTML phase
* description, this method is called just prior to returning
* from function importPhase.
*
* @see importCTML.cpp
*/
void ThermoPhase::initThermo()
{
// Check to see that there is at least one species defined in the phase
@ -893,12 +737,10 @@ void ThermoPhase::initThermo()
}
xMol_Ref.resize(m_kk, 0.0);
}
//====================================================================================================================
void ThermoPhase::installSlavePhases(Cantera::XML_Node* phaseNode)
{
}
//====================================================================================================================
void ThermoPhase::saveSpeciesData(const size_t k, const XML_Node* const data)
{
if (m_speciesData.size() < (k + 1)) {
@ -906,10 +748,8 @@ void ThermoPhase::saveSpeciesData(const size_t k, const XML_Node* const data)
}
m_speciesData[k] = new XML_Node(*data);
}
//====================================================================================================================
// Return a pointer to the XML tree containing the species
// data for this phase.
const std::vector<const XML_Node*>& ThermoPhase::speciesData() const
const std::vector<const XML_Node*> & ThermoPhase::speciesData() const
{
if (m_speciesData.size() != m_kk) {
throw CanteraError("ThermoPhase::speciesData",
@ -917,10 +757,7 @@ const std::vector<const XML_Node*>& ThermoPhase::speciesData() const
}
return m_speciesData;
}
//====================================================================================================================
/*
* Set the thermodynamic state.
*/
void ThermoPhase::setStateFromXML(const XML_Node& state)
{
string comp = getChildValue(state,"moleFractions");
@ -945,16 +782,7 @@ void ThermoPhase::setStateFromXML(const XML_Node& state)
setDensity(rho);
}
}
//====================================================================================================================
/*
* Called by function 'equilibrate' in ChemEquil.h to transfer
* the element potentials to this object after every successful
* equilibration routine.
* The element potentials are stored in their dimensionless
* forms, calculated by dividing by RT.
* @param lambda vector containing the element potentials.
* Length = nElements. Units are Joules/kmol.
*/
void ThermoPhase::setElementPotentials(const vector_fp& lambda)
{
doublereal rrt = 1.0/(GasConstant* temperature());
@ -971,13 +799,6 @@ void ThermoPhase::setElementPotentials(const vector_fp& lambda)
m_hasElementPotentials = true;
}
/*
* Returns the stored element potentials.
* The element potentials are retrieved from their stored
* dimensionless forms by multiplying by RT.
* @param lambda Vector containing the element potentials.
* Length = nElements. Units are Joules/kmol.
*/
bool ThermoPhase::getElementPotentials(doublereal* lambda) const
{
doublereal rt = GasConstant* temperature();
@ -988,25 +809,7 @@ bool ThermoPhase::getElementPotentials(doublereal* lambda) const
}
return (m_hasElementPotentials);
}
//====================================================================================================================
// Get the array of derivatives of the log activity coefficients with respect to the species mole numbers
/*
* Implementations should take the derivative of the logarithm of the activity coefficient with respect to a
* species mole number (with all other species mole numbers held constant)
*
* units = 1 / kmol
*
* dlnActCoeffdN[ ld * k + m] will contain the derivative of log act_coeff for the <I>m</I><SUP>th</SUP>
* species with respect to the number of moles of the <I>k</I><SUP>th</SUP> species.
*
* \f[
* \frac{d \ln(\gamma_m) }{d n_k }\Bigg|_{n_i}
* \f]
*
* @param ld Number of rows in the matrix
* @param dlnActCoeffdN Output vector of derivatives of the
* log Activity Coefficients. length = m_kk * m_kk
*/
void ThermoPhase::getdlnActCoeffdlnN(const size_t ld, doublereal* const dlnActCoeffdlnN)
{
for (size_t m = 0; m < m_kk; m++) {
@ -1016,7 +819,7 @@ void ThermoPhase::getdlnActCoeffdlnN(const size_t ld, doublereal* const dlnActCo
}
return;
}
//====================================================================================================================
void ThermoPhase::getdlnActCoeffdlnN_numderiv(const size_t ld, doublereal* const dlnActCoeffdlnN)
{
double deltaMoles_j = 0.0;
@ -1088,10 +891,7 @@ void ThermoPhase::getdlnActCoeffdlnN_numderiv(const size_t ld, doublereal* const
*/
setState_PX(pres, DATA_PTR(Xmol_Base));
}
//====================================================================================================================
/*
* Format a summary of the mixture state for output.
*/
std::string ThermoPhase::report(bool show_thermo) const
{
char p[800];
@ -1195,10 +995,7 @@ std::string ThermoPhase::report(bool show_thermo) const
}
return s;
}
//====================================================================================================================
/*
* Format a summary of the mixture state for output.
*/
void ThermoPhase::reportCSV(std::ofstream& csvFile) const
{
int tabS = 15;