diff --git a/include/cantera/Interface.h b/include/cantera/Interface.h index 1280bd78b..f58d9002d 100644 --- a/include/cantera/Interface.h +++ b/include/cantera/Interface.h @@ -11,7 +11,6 @@ namespace Cantera { - //! An interface between multiple bulk phases. /*! * This class is defined mostly for convenience. It inherits both from @@ -107,17 +106,14 @@ public: } protected: - //! Flag indicating that the object has been instantiated bool m_ok; //! XML_Node pointer to the XML File object that contains the Surface and the Interfacial Reaction object //! description Cantera::XML_Node* m_r; - }; - //! Import an instance of class Interface from a specification in an input file. /*! * This is the preferred method to create an Interface instance. @@ -130,5 +126,4 @@ Interface* importInterface(const std::string& infile, const std::string& id, } - #endif diff --git a/include/cantera/thermo/EdgePhase.h b/include/cantera/thermo/EdgePhase.h index ffb89f24d..354a37c4d 100644 --- a/include/cantera/thermo/EdgePhase.h +++ b/include/cantera/thermo/EdgePhase.h @@ -16,23 +16,21 @@ namespace Cantera { -//! A thermodynamic %Phase representing a one dimensional edge between two surfaces +//! A thermodynamic phase representing a one dimensional edge between two +//! surfaces. /*! * This thermodynamic function is largely a wrapper around the SurfPhase * thermodynamic object. * * All of the equations and formulations carry through from SurfPhase to this - * EdgePhase object. - * It should be noted however, that dimensional object with length dimensions, - * have their dimensions reduced by one. + * EdgePhase object. It should be noted however, that dimensional object with + * length dimensions, have their dimensions reduced by one. * * @ingroup thermoprops */ class EdgePhase : public SurfPhase { - public: - //! Constructor /*! * @param n0 Surface site density (kmol m-1). @@ -62,10 +60,8 @@ public: return cEdge; } - //! Set the Equation-of-State parameters by reading an XML Node Input /*! - * * The Equation-of-State data consists of one item, the site density. * * @param thermoData Reference to an XML_Node named thermo @@ -89,5 +85,3 @@ public: } #endif - - diff --git a/include/cantera/thermo/SurfPhase.h b/include/cantera/thermo/SurfPhase.h index 32db7c4d9..50a94f906 100644 --- a/include/cantera/thermo/SurfPhase.h +++ b/include/cantera/thermo/SurfPhase.h @@ -76,7 +76,7 @@ namespace Cantera * s_k(T,P) = s^o_k(T) - R \log(\theta_k) * \f] * - * Application within %Kinetics Managers + * %Application within %Kinetics Managers * * The activity concentration,\f$ C^a_k \f$, used by the kinetics manager, is equal to * the actual concentration, \f$ C^s_k \f$, and is given by the following @@ -93,7 +93,7 @@ namespace Cantera * Instantiation of the Class * * The constructor for this phase is located in the default ThermoFactory - * for Cantera. A new SurfPhase may be created by the following code snippet: + * for %Cantera. A new SurfPhase may be created by the following code snippet: * * @code * XML_Node *xc = get_XML_File("diamond.xml"); @@ -115,7 +115,7 @@ namespace Cantera * An example of an XML Element named phase setting up a SurfPhase object named diamond_100 * is given below. * - * @verbatim + * @code * * H C * c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B @@ -133,8 +133,7 @@ namespace Cantera * gas_phase diamond_bulk * * - * - * @endverbatim + * @endcode * * The model attribute, "Surface", on the thermo element identifies the phase as being * a SurfPhase object. @@ -143,9 +142,7 @@ namespace Cantera */ class SurfPhase : public ThermoPhase { - public: - //! Constructor. /*! * @param n0 Site Density of the Surface Phase @@ -203,8 +200,6 @@ public: */ ThermoPhase* duplMyselfAsThermoPhase() const; - //----- reimplemented methods of class ThermoPhase ------ - //! Equation of state type flag. /*! * Redefine this to return cSurf, listed in mix_defs.h. @@ -263,8 +258,6 @@ public: */ virtual void getPartialMolarEntropies(doublereal* sbar) const; - - //! Return an array of partial molar heat capacities for the //! species in the mixture. Units: J/kmol/K /*! @@ -294,8 +287,6 @@ public: */ virtual void getStandardChemPotentials(doublereal* mu0) const; - - //! Return a vector of activity concentrations for each species /*! * For this phase the activity concentrations,\f$ C^a_k \f$, are defined to be @@ -362,7 +353,6 @@ public: //! Set the Equation-of-State parameters by reading an XML Node Input /*! - * * The Equation-of-State data consists of one item, the site density. * * @param thermoData Reference to an XML_Node named thermo @@ -375,15 +365,14 @@ public: * site density in any convenient form. Internally it is changed * into MKS form. * - * @verbatim + * @code * * 3e-09 * - * @endverbatim + * @endcode */ virtual void setParametersFromXML(const XML_Node& thermoData); - //! Initialize the SurfPhase object after all species have been set up /*! * @internal Initialize. @@ -403,7 +392,6 @@ public: */ virtual void initThermo(); - //! Set the initial state of the Surface Phase from an XML_Node /*! * State variables that can be set by this routine are @@ -413,12 +401,12 @@ public: * * An example of the XML code block is given below. * - * @verbatim + * @code * * 1200.0 * c6H*:0.1, c6HH:0.9 * - * @endverbatim + * @endcode */ virtual void setStateFromXML(const XML_Node& state); @@ -551,10 +539,9 @@ public: */ virtual void getEntropy_R_ref(doublereal* er) const; - //! Returns the vector of nondimensional - //! constant pressure heat capacities of the reference state - //! at the current temperature of the solution - //! and reference pressure for each species. + //! Returns the vector of nondimensional constant pressure heat capacities + //! of the reference state at the current temperature of the solution and + //! reference pressure for each species. /*! * @param cprt Output vector of nondimensional reference state * heat capacities at constant pressure for the species. @@ -562,9 +549,6 @@ public: */ virtual void getCp_R_ref(doublereal* cprt) const; - - //------- new methods defined in this class ---------- - //! Set the surface site fractions to a specified state. /*! * This routine converts to concentrations @@ -597,7 +581,6 @@ public: */ void setCoveragesNoNorm(const doublereal* theta); - //! Set the coverages from a string of colon-separated name:value pairs. /*! * @param cov String containing colon-separated name:value pairs @@ -614,7 +597,6 @@ public: void getCoverages(doublereal* theta) const; protected: - //! Surface site density (kmol m-2) doublereal m_n0; @@ -650,7 +632,6 @@ protected: mutable vector_fp m_logsize; private: - //! Update the species reference state thermodynamic functions /*! * The polynomials for the standard state functions are only @@ -661,13 +642,7 @@ private: * default = false. */ void _updateThermo(bool force=false) const; - }; } #endif - - - - - diff --git a/src/thermo/SurfPhase.cpp b/src/thermo/SurfPhase.cpp index c700991d6..25ebaa3fa 100644 --- a/src/thermo/SurfPhase.cpp +++ b/src/thermo/SurfPhase.cpp @@ -15,15 +15,8 @@ using namespace ctml; using namespace std; -/////////////////////////////////////////////////////////// -// -// class SurfPhase methods -// -/////////////////////////////////////////////////////////// - namespace Cantera { - SurfPhase::SurfPhase(doublereal n0): ThermoPhase(), m_n0(n0), @@ -63,7 +56,6 @@ SurfPhase::SurfPhase(const std::string& infile, std::string id) : importPhase(*xphase, this); } - SurfPhase::SurfPhase(XML_Node& xmlphase) : ThermoPhase(), m_n0(0.0), @@ -80,15 +72,6 @@ SurfPhase::SurfPhase(XML_Node& xmlphase) : importPhase(xmlphase, this); } -// Copy Constructor -/* - * Copy constructor for the object. Constructed - * object will be a clone of this object, but will - * also own all of its data. - * This is a wrapper around the assignment operator - * - * @param right Object to be copied. - */ SurfPhase::SurfPhase(const SurfPhase& right) : m_n0(right.m_n0), m_logn0(right.m_logn0), @@ -98,14 +81,6 @@ SurfPhase::SurfPhase(const SurfPhase& right) : *this = operator=(right); } -// Assignment operator -/* - * Assignment operator for the object. Constructed - * object will be a clone of this object, but will - * also own all of its data. - * - * @param right Object to be copied. - */ SurfPhase& SurfPhase:: operator=(const SurfPhase& right) { @@ -125,21 +100,12 @@ operator=(const SurfPhase& right) return *this; } -// Duplicator from the %ThermoPhase parent class -/* - * Given a pointer to a %ThermoPhase object, this function will - * duplicate the %ThermoPhase object and all underlying structures. - * This is basically a wrapper around the copy constructor. - * - * @return returns a pointer to a %ThermoPhase - */ ThermoPhase* SurfPhase::duplMyselfAsThermoPhase() const { return new SurfPhase(*this); } -doublereal SurfPhase:: -enthalpy_mole() const +doublereal SurfPhase::enthalpy_mole() const { if (m_n0 <= 0.0) { return 0.0; @@ -152,21 +118,11 @@ SurfPhase::~SurfPhase() { } -/* - * For a surface phase, the pressure is not a relevant - * thermodynamic variable, and so the Enthalpy is equal to the - * internal energy. - */ -doublereal SurfPhase:: -intEnergy_mole() const +doublereal SurfPhase::intEnergy_mole() const { return enthalpy_mole(); } -/* - * Get the array of partial molar enthalpies of the species - * units = J / kmol - */ void SurfPhase::getPartialMolarEnthalpies(doublereal* hbar) const { getEnthalpy_RT(hbar); @@ -176,12 +132,6 @@ void SurfPhase::getPartialMolarEnthalpies(doublereal* hbar) const } } -// Returns an array of partial molar entropies of the species in the -// solution. Units: J/kmol/K. -/* - * @param sbar Output vector of species partial molar entropies. - * Length = m_kk. units are J/kmol/K. - */ void SurfPhase::getPartialMolarEntropies(doublereal* sbar) const { getEntropy_R(sbar); @@ -190,12 +140,6 @@ void SurfPhase::getPartialMolarEntropies(doublereal* sbar) const } } -// Returns an array of partial molar heat capacities of the species in the -// solution. Units: J/kmol/K. -/* - * @param sbar Output vector of species partial molar entropies. - * Length = m_kk. units are J/kmol/K. - */ void SurfPhase::getPartialMolarCp(doublereal* cpbar) const { getCp_R(cpbar); @@ -243,7 +187,6 @@ doublereal SurfPhase::logStandardConc(size_t k) const return m_logn0 - m_logsize[k]; } -/// The only parameter that can be set is the site density. void SurfPhase::setParameters(int n, doublereal* const c) { if (n != 1) { @@ -341,17 +284,7 @@ void SurfPhase::setSiteDensity(doublereal n0) setParameters(1, &x); } -/** - * Set the coverage fractions to a specified - * state. This routine converts to concentrations - * in kmol/m2, using m_n0, the surface site density, - * and size(k), which is defined to be the number of - * surface sites occupied by the kth molecule. - * It then calls Phase::setConcentrations to set the - * internal concentration in the object. - */ -void SurfPhase:: -setCoverages(const doublereal* theta) +void SurfPhase::setCoverages(const doublereal* theta) { double sum = 0.0; for (size_t k = 0; k < m_kk; k++) { @@ -374,8 +307,7 @@ setCoverages(const doublereal* theta) setConcentrations(DATA_PTR(m_work)); } -void SurfPhase:: -setCoveragesNoNorm(const doublereal* theta) +void SurfPhase::setCoveragesNoNorm(const doublereal* theta) { for (size_t k = 0; k < m_kk; k++) { m_work[k] = m_n0*theta[k]/(size(k)); @@ -387,8 +319,7 @@ setCoveragesNoNorm(const doublereal* theta) setConcentrations(DATA_PTR(m_work)); } -void SurfPhase:: -getCoverages(doublereal* theta) const +void SurfPhase::getCoverages(doublereal* theta) const { getConcentrations(theta); for (size_t k = 0; k < m_kk; k++) { @@ -396,8 +327,7 @@ getCoverages(doublereal* theta) const } } -void SurfPhase:: -setCoveragesByName(const std::string& cov) +void SurfPhase::setCoveragesByName(const std::string& cov) { size_t kk = nSpecies(); compositionMap cc = parseCompString(cov, speciesNames()); @@ -418,9 +348,7 @@ setCoveragesByName(const std::string& cov) setCoverages(DATA_PTR(cv)); } - -void SurfPhase:: -_updateThermo(bool force) const +void SurfPhase::_updateThermo(bool force) const { doublereal tnow = temperature(); if (m_tlast != tnow || force) { @@ -438,8 +366,7 @@ _updateThermo(bool force) const } } -void SurfPhase:: -setParametersFromXML(const XML_Node& eosdata) +void SurfPhase::setParametersFromXML(const XML_Node& eosdata) { eosdata._require("model","Surface"); doublereal n = getFloat(eosdata, "site_density", "toSI"); @@ -450,7 +377,6 @@ setParametersFromXML(const XML_Node& eosdata) m_logn0 = log(m_n0); } - void SurfPhase::setStateFromXML(const XML_Node& state) { @@ -465,16 +391,11 @@ void SurfPhase::setStateFromXML(const XML_Node& state) } } -// Default constructor EdgePhase::EdgePhase(doublereal n0) : SurfPhase(n0) { setNDim(1); } -// Copy Constructor -/* - * @param right Object to be copied - */ EdgePhase::EdgePhase(const EdgePhase& right) : SurfPhase(right.m_n0) { @@ -482,10 +403,6 @@ EdgePhase::EdgePhase(const EdgePhase& right) : *this = operator=(right); } -// Assignment Operator -/* - * @param right Object to be copied - */ EdgePhase& EdgePhase::operator=(const EdgePhase& right) { if (&right != this) { @@ -495,21 +412,12 @@ EdgePhase& EdgePhase::operator=(const EdgePhase& right) return *this; } -// Duplicator from the %ThermoPhase parent class -/* - * Given a pointer to a %ThermoPhase object, this function will - * duplicate the %ThermoPhase object and all underlying structures. - * This is basically a wrapper around the copy constructor. - * - * @return returns a pointer to a %ThermoPhase - */ ThermoPhase* EdgePhase::duplMyselfAsThermoPhase() const { return new EdgePhase(*this); } -void EdgePhase:: -setParametersFromXML(const XML_Node& eosdata) +void EdgePhase::setParametersFromXML(const XML_Node& eosdata) { eosdata._require("model","Edge"); doublereal n = getFloat(eosdata, "site_density", "toSI"); @@ -520,5 +428,4 @@ setParametersFromXML(const XML_Node& eosdata) m_logn0 = log(m_n0); } - }