C++ CanteraError函数代码示例

doublereal MolarityIonicVPSSTP::err(const std::string& msg) const
{
    throw CanteraError("MolarityIonicVPSSTP","Base class method "
                       +msg+" called. Equation of state type: "+int2str(eosType()));
    return 0;
}

PDSS*
VPSSMgr_General::returnPDSS_ptr(size_t k, const XML_Node& speciesNode,
                                const XML_Node* const phaseNode_ptr, bool& doST)
{
    PDSS* kPDSS = 0;
    doST = true;
    GeneralSpeciesThermo* genSpthermo = dynamic_cast<GeneralSpeciesThermo*>(m_spthermo);


    const XML_Node* const ss = speciesNode.findByName("standardState");
    if (!ss) {
        VPSSMgr::installSTSpecies(k, speciesNode, phaseNode_ptr);
        kPDSS = new PDSS_IdealGas(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);
        return kPDSS;
    }
    std::string model = (*ss)["model"];
    if (model == "constant_incompressible") {
        VPSSMgr::installSTSpecies(k, speciesNode, phaseNode_ptr);
        kPDSS = new PDSS_ConstVol(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);
        if (!kPDSS) {
            throw CanteraError("VPSSMgr_General::returnPDSS_ptr", "new PDSS_ConstVol failed");
        }
    } else if (model == "waterIAPWS" || model == "waterPDSS") {
        // VPSSMgr::installSTSpecies(k, speciesNode, phaseNode_ptr);
        kPDSS = new PDSS_Water(m_vptp_ptr, 0);
        if (!genSpthermo) {
            throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
                               "failed dynamic cast");
        }
        genSpthermo->installPDSShandler(k, kPDSS, this);
        m_useTmpRefStateStorage = false;
    } else if (model == "HKFT") {
        doST = false;
        kPDSS = new PDSS_HKFT(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);
        if (!genSpthermo) {
            throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
                               "failed dynamic cast");
        }
        genSpthermo->installPDSShandler(k, kPDSS, this);

    } else if (model == "IonFromNeutral") {
        if (!genSpthermo) {
            throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
                               "failed dynamic cast");
        }
        doST = false;
        kPDSS = new PDSS_IonsFromNeutral(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);
        if (!kPDSS) {
            throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
                               "new PDSS_IonsFromNeutral failed");
        }
        genSpthermo->installPDSShandler(k, kPDSS, this);

    } else if (model == "constant" || model == "temperature_polynomial" || model == "density_temperature_polynomial") {
        VPSSMgr::installSTSpecies(k, speciesNode, phaseNode_ptr);
        kPDSS = new PDSS_SSVol(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);
        if (!kPDSS) {
            throw CanteraError("VPSSMgr_General::returnPDSS_ptr", "new PDSS_SSVol failed");
        }
    } else {
        throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
                           "unknown standard state formulation: " + model);
    }
    return kPDSS;
}

void vcs_VolPhase::resize(const size_t phaseNum, const size_t nspecies,
                          const size_t numElem, const char* const phaseName,
                          const double molesInert)
{
    AssertThrowMsg(nspecies > 0, "vcs_VolPhase::resize", "nspecies Error");
    setTotalMolesInert(molesInert);
    m_phi = 0.0;
    m_phiVarIndex = npos;

    if (phaseNum == VP_ID_) {
        if (strcmp(PhaseName.c_str(), phaseName)) {
            throw CanteraError("vcs_VolPhase::resize",
                               "Strings are different: " + PhaseName + " " +
                               phaseName + " :unknown situation");
        }
    } else {
        VP_ID_ = phaseNum;
        if (!phaseName) {
            std::stringstream sstmp;
            sstmp << "Phase_" << VP_ID_;
            PhaseName = sstmp.str();
        } else {
            PhaseName = phaseName;
        }
    }
    if (nspecies > 1) {
        m_singleSpecies = false;
    } else {
        m_singleSpecies = true;
    }

    if (m_numSpecies == nspecies && numElem == m_numElemConstraints) {
        return;
    }

    m_numSpecies = nspecies;
    if (nspecies > 1) {
        m_singleSpecies = false;
    }


    IndSpecies.resize(nspecies, npos);

    if (ListSpeciesPtr.size() >= m_numSpecies) {
        for (size_t i = 0; i < m_numSpecies; i++) {
            if (ListSpeciesPtr[i]) {
                delete ListSpeciesPtr[i];
                ListSpeciesPtr[i] = 0;
            }
        }
    }
    ListSpeciesPtr.resize(nspecies, 0);
    for (size_t i = 0; i < nspecies; i++) {
        ListSpeciesPtr[i] = new vcs_SpeciesProperties(phaseNum, i, this);
    }

    Xmol_.resize(nspecies, 0.0);
    creationMoleNumbers_.resize(nspecies, 0.0);
    creationGlobalRxnNumbers_.resize(nspecies, npos);
    for (size_t i = 0; i < nspecies; i++) {
        Xmol_[i] = 1.0/nspecies;
        creationMoleNumbers_[i] = 1.0/nspecies;
        if (IndSpecies[i] >= m_numElemConstraints) {
            creationGlobalRxnNumbers_[i] = IndSpecies[i] - m_numElemConstraints;
        } else {
            creationGlobalRxnNumbers_[i] = npos;
        }
    }

    SS0ChemicalPotential.resize(nspecies, -1.0);
    StarChemicalPotential.resize(nspecies, -1.0);
    StarMolarVol.resize(nspecies, -1.0);
    PartialMolarVol.resize(nspecies, -1.0);
    ActCoeff.resize(nspecies, 1.0);
    np_dLnActCoeffdMolNumber.resize(nspecies, nspecies, 0.0);


    m_speciesUnknownType.resize(nspecies, VCS_SPECIES_TYPE_MOLNUM);
    m_UpToDate            = false;
    m_vcsStateStatus      = VCS_STATECALC_OLD;
    m_UpToDate_AC         = false;
    m_UpToDate_VolStar    = false;
    m_UpToDate_VolPM      = false;
    m_UpToDate_GStar      = false;
    m_UpToDate_G0         = false;


    elemResize(numElem);

}

void importPhase(XML_Node& phase, ThermoPhase* th)
{
    // Check the the supplied XML node in fact represents a phase.
    if (phase.name() != "phase") {
        throw CanteraError("importPhase",
                           "Current const XML_Node named, " + phase.name() +
                           ", is not a phase element.");
    }

    // In this section of code, we get the reference to the phase XML tree
    // within the ThermoPhase object. Then, we clear it and fill it with the
    // current information that we are about to use to construct the object. We
    // will then be able to resurrect the information later by calling xml().
    th->setXMLdata(phase);

    // set the id attribute of the phase to the 'id' attribute in the XML tree.
    th->setID(phase.id());
    th->setName(phase.id());

    // Number of spatial dimensions. Defaults to 3 (bulk phase)
    if (phase.hasAttrib("dim")) {
        int idim = intValue(phase["dim"]);
        if (idim < 1 || idim > 3) {
            throw CanteraError("importPhase",
                               "phase, " + th->id() +
                               ", has unphysical number of dimensions: " + phase["dim"]);
        }
        th->setNDim(idim);
    } else {
        th->setNDim(3); // default
    }

    // Set equation of state parameters. The parameters are specific to each
    // subclass of ThermoPhase, so this is done by method setParametersFromXML
    // in each subclass.
    const XML_Node& eos = phase.child("thermo");
    if (phase.hasChild("thermo")) {
        th->setParametersFromXML(eos);
    } else {
        throw CanteraError("importPhase",
                           " phase, " + th->id() +
                           ", XML_Node does not have a \"thermo\" XML_Node");
    }

    VPStandardStateTP* vpss_ptr = 0;
    int ssConvention = th->standardStateConvention();
    if (ssConvention == cSS_CONVENTION_VPSS) {
        vpss_ptr = dynamic_cast <VPStandardStateTP*>(th);
        if (vpss_ptr == 0) {
            throw CanteraError("importPhase",
                               "phase, " + th->id() + ", was VPSS, but dynamic cast failed");
        }
    }

    // Add the elements.
    if (ssConvention != cSS_CONVENTION_SLAVE) {
        installElements(*th, phase);
    }

    // Add the species.
    //
    // Species definitions may be imported from multiple sources. For each one,
    // a speciesArray element must be present.
    vector<XML_Node*> sparrays = phase.getChildren("speciesArray");
    if (ssConvention != cSS_CONVENTION_SLAVE && sparrays.empty()) {
        throw CanteraError("importPhase",
                           "phase, " + th->id() + ", has zero \"speciesArray\" XML nodes.\n"
                           + " There must be at least one speciesArray nodes "
                           "with one or more species");
    }
    vector<XML_Node*> dbases;
    vector_int sprule(sparrays.size(),0);

    // Default behavior when importing from CTI/XML is for undefined elements to
    // be treated as an error
    th->throwUndefinedElements();

    // loop over the speciesArray elements
    for (size_t jsp = 0; jsp < sparrays.size(); jsp++) {
        const XML_Node& speciesArray = *sparrays[jsp];

        // If the speciesArray element has a child element
        //
        //   <skip element="undeclared">
        //
        // then set sprule[jsp] to 1, so that any species with an undeclared
        // element will be quietly skipped when importing species. Additionally,
        // if the skip node has the following attribute:
        //
        // <skip species="duplicate">
        //
        // then duplicate species names will not cause Cantera to throw an
        // exception. Instead, the duplicate entry will be discarded.
        if (speciesArray.hasChild("skip")) {
            const XML_Node& sk = speciesArray.child("skip");
            string eskip = sk["element"];
            if (eskip == "undeclared") {
                sprule[jsp] = 1;
            }
            string dskip = sk["species"];
//.........这里部分代码省略.........

doublereal Domain1D::initialValue(size_t n, size_t j)
{
    throw CanteraError("Domain1D::initialValue",
                       "base class method called!");
    return 0.0;
}

/*
 * initThermoXML()                (virtual from ThermoPhase)
 *   Import and initialize a ThermoPhase object
 *
 * @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 MixedSolventElectrolyte::initThermoXML(XML_Node& phaseNode, const std::string& id)
{
    string subname = "MixedSolventElectrolyte::initThermoXML";
    string stemp;

    if ((int) id.size() > 0) {
        string idp = phaseNode.id();
        if (idp != id) {
            throw CanteraError(subname, "phasenode and Id are incompatible");
        }
    }

    /*
     * Check on the thermo field. Must have:
     * <thermo model="MixedSolventElectrolyte" />
     */
    if (!phaseNode.hasChild("thermo")) {
        throw CanteraError(subname, "no thermo XML node");
    }
    XML_Node& thermoNode = phaseNode.child("thermo");
    string mStringa = thermoNode.attrib("model");
    string mString = lowercase(mStringa);
    if (mString != "MixedSolventElectrolyte") {
        throw CanteraError(subname, "Unknown thermo model: " + mStringa);
    }

    /*
     * Go get all of the coefficients and factors in the
     * activityCoefficients XML block
     */
    XML_Node* acNodePtr = 0;
    if (thermoNode.hasChild("activityCoefficients")) {
        XML_Node& acNode = thermoNode.child("activityCoefficients");
        acNodePtr = &acNode;
        string mStringa = acNode.attrib("model");
        string mString = lowercase(mStringa);
        if (mString != "margules") {
            throw CanteraError(subname.c_str(),
                               "Unknown activity coefficient model: " + mStringa);
        }
        size_t n = acNodePtr->nChildren();
        for (size_t i = 0; i < n; i++) {
            XML_Node& xmlACChild = acNodePtr->child(i);
            stemp = xmlACChild.name();
            string nodeName = lowercase(stemp);
            /*
             * Process a binary salt field, or any of the other XML fields
             * that make up the Pitzer Database. Entries will be ignored
             * if any of the species in the entry isn't in the solution.
             */
            if (nodeName == "binaryneutralspeciesparameters") {
                readXMLBinarySpecies(xmlACChild);

            }
        }
    }

    /*
     * Go down the chain
     */
    MolarityIonicVPSSTP::initThermoXML(phaseNode, id);


}

void MargulesVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
{
    string xname = xmLBinarySpecies.name();
    if (xname != "binaryNeutralSpeciesParameters") {
        throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies",
                           "Incorrect name for processing this routine: " + xname);
    }
    string aName = xmLBinarySpecies.attrib("speciesA");
    if (aName == "") {
        throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies", "no speciesA attrib");
    }
    string bName = xmLBinarySpecies.attrib("speciesB");
    if (bName == "") {
        throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies", "no speciesB attrib");
    }

    vector_fp vParams;
    double h0 = 0.0;
    double h1 = 0.0;
    double s0 = 0.0;
    double s1 = 0.0;
    double vh0 = 0.0;
    double vh1 = 0.0;
    double vs0 = 0.0;
    double vs1 = 0.0;

    for (size_t iChild = 0; iChild < xmLBinarySpecies.nChildren(); iChild++) {
        XML_Node& xmlChild = xmLBinarySpecies.child(iChild);
        string nodeName = toLowerCopy(xmlChild.name());

        // Process the binary species interaction parameters.
        // They are in subblocks labeled:
        //           excessEnthalpy
        //           excessEntropy
        //           excessVolume_Enthalpy
        //           excessVolume_Entropy
        // Other blocks are currently ignored.
        // @TODO determine a policy about ignoring blocks that should or shouldn't be there.
        if (nodeName == "excessenthalpy") {
            // Get the string containing all of the values
            getFloatArray(xmlChild, vParams, true, "toSI", "excessEnthalpy");
            if (vParams.size() != 2) {
                throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies"
                    "excessEnthalpy for {} : {}: wrong number of params found."
                    " Need 2", aName, bName);
            }
            h0 = vParams[0];
            h1 = vParams[1];
        } else if (nodeName == "excessentropy") {
            // Get the string containing all of the values
            getFloatArray(xmlChild, vParams, true, "toSI", "excessEntropy");
            if (vParams.size() != 2) {
                throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies"
                    "excessEntropy for {} : {}: wrong number of params found."
                    " Need 2", aName, bName);
            }
            s0 = vParams[0];
            s1 = vParams[1];
        } else if (nodeName == "excessvolume_enthalpy") {
            // Get the string containing all of the values
            getFloatArray(xmlChild, vParams, true, "toSI", "excessVolume_Enthalpy");
            if (vParams.size() != 2) {
                throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies"
                    "excessVolume_Enthalpy for {} : {}: wrong number of params"
                    "  found. Need 2", aName, bName);
            }
            vh0 = vParams[0];
            vh1 = vParams[1];
        } else if (nodeName == "excessvolume_entropy") {
            // Get the string containing all of the values
            getFloatArray(xmlChild, vParams, true, "toSI", "excessVolume_Entropy");
            if (vParams.size() != 2) {
                throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies"
                    "excessVolume_Entropy for {} : {}: wrong number of params"
                    " found. Need 2", aName, bName);
            }
            vs0 = vParams[0];
            vs1 = vParams[1];
        }
    }
    addBinaryInteraction(aName, bName, h0, h1, s0, s1, vh0, vh1, vs0, vs1);
}

size_t Phase::addElement(const std::string& symbol, doublereal weight,
                         int atomic_number, doublereal entropy298,
                         int elem_type)
{
    // Look up the atomic weight if not given
    if (weight == 0.0) {
        try {
            weight = getElementWeight(symbol);
        } catch (CanteraError&) {
            // assume this is just a custom element with zero atomic weight
        }
    } else if (weight == -12345.0) {
        weight = getElementWeight(symbol);
    }

    // Try to look up the standard entropy if not given. Fail silently.
    if (entropy298 == ENTROPY298_UNKNOWN) {
        try {
            XML_Node* db = get_XML_File("elements.xml");
            XML_Node* elnode = db->findByAttr("name", symbol);
            if (elnode && elnode->hasChild("entropy298")) {
                entropy298 = fpValueCheck(elnode->child("entropy298")["value"]);
            }
        } catch (CanteraError&) {
        }
    }

    // Check for duplicates
    auto iter = find(m_elementNames.begin(), m_elementNames.end(), symbol);
    if (iter != m_elementNames.end()) {
        size_t m = iter - m_elementNames.begin();
        if (m_atomicWeights[m] != weight) {
            throw CanteraError("Phase::addElement",
                "Duplicate elements ({}) have different weights", symbol);
        } else {
            // Ignore attempt to add duplicate element with the same weight
            return m;
        }
    }

    // Add the new element
    m_atomicWeights.push_back(weight);
    m_elementNames.push_back(symbol);
    m_atomicNumbers.push_back(atomic_number);
    m_entropy298.push_back(entropy298);
    if (symbol == "E") {
        m_elem_type.push_back(CT_ELEM_TYPE_ELECTRONCHARGE);
    } else {
        m_elem_type.push_back(elem_type);
    }
    m_mm++;

    // Update species compositions
    if (m_kk) {
        vector_fp old(m_speciesComp);
        m_speciesComp.resize(m_kk*m_mm, 0.0);
        for (size_t k = 0; k < m_kk; k++) {
            size_t m_old = m_mm - 1;
            for (size_t m = 0; m < m_old; m++) {
                m_speciesComp[k * m_mm + m] = old[k * (m_old) + m];
            }
            m_speciesComp[k * (m_mm) + (m_mm-1)] = 0.0;
        }
    }

    return m_mm-1;
}

bool Phase::addSpecies(shared_ptr<Species> spec) {
    if (m_species.find(toLowerCopy(spec->name)) != m_species.end()) {
        throw CanteraError("Phase::addSpecies",
            "Phase '{}' already contains a species named '{}'.",
            m_name, spec->name);
    }
    vector_fp comp(nElements());
    for (const auto& elem : spec->composition) {
        size_t m = elementIndex(elem.first);
        if (m == npos) { // Element doesn't exist in this phase
            switch (m_undefinedElementBehavior) {
            case UndefElement::ignore:
                return false;

            case UndefElement::add:
                addElement(elem.first);
                comp.resize(nElements());
                m = elementIndex(elem.first);
                break;

            case UndefElement::error:
            default:
                throw CanteraError("Phase::addSpecies",
                    "Species '{}' contains an undefined element '{}'.",
                    spec->name, elem.first);
            }
        }
        comp[m] = elem.second;
    }

    m_speciesNames.push_back(spec->name);
    m_species[toLowerCopy(spec->name)] = spec;
    m_speciesIndices[toLowerCopy(spec->name)] = m_kk;
    m_speciesCharge.push_back(spec->charge);
    size_t ne = nElements();

    double wt = 0.0;
    const vector_fp& aw = atomicWeights();
    if (spec->charge != 0.0) {
        size_t eindex = elementIndex("E");
        if (eindex != npos) {
            doublereal ecomp = comp[eindex];
            if (fabs(spec->charge + ecomp) > 0.001) {
                if (ecomp != 0.0) {
                    throw CanteraError("Phase::addSpecies",
                                       "Input charge and element E compositions differ "
                                       "for species " + spec->name);
                } else {
                    // Just fix up the element E composition based on the input
                    // species charge
                    comp[eindex] = -spec->charge;
                }
            }
        } else {
            addElement("E", 0.000545, 0, 0.0, CT_ELEM_TYPE_ELECTRONCHARGE);
            ne = nElements();
            eindex = elementIndex("E");
            comp.resize(ne);
            comp[ne - 1] = - spec->charge;
        }
    }
    for (size_t m = 0; m < ne; m++) {
        m_speciesComp.push_back(comp[m]);
        wt += comp[m] * aw[m];
    }

    // Some surface phases may define species representing empty sites
    // that have zero molecular weight. Give them a very small molecular
    // weight to avoid dividing by zero.
    wt = std::max(wt, Tiny);
    m_molwts.push_back(wt);
    m_rmolwts.push_back(1.0/wt);
    m_kk++;

    // Ensure that the Phase has a valid mass fraction vector that sums to
    // one. We will assume that species 0 has a mass fraction of 1.0 and mass
    // fraction of all other species is 0.0.
    if (m_kk == 1) {
        m_y.push_back(1.0);
        m_ym.push_back(m_rmolwts[0]);
        m_mmw = 1.0 / m_ym[0];
    } else {
        m_y.push_back(0.0);
        m_ym.push_back(0.0);
    }
    invalidateCache();
    return true;
}

 /*
  * Calculate the constant volume heat capacity
  * in mks units of J kmol-1 K-1
  */
 doublereal 
 PDSS_IonsFromNeutral::cv_mole() const {
   throw CanteraError("PDSS_IonsFromNeutral::cv_mole()", "unimplemented");
   return 0.0;
 }

/*!
 *  This is called if a 'Shomate' node is found in the XML input.
 *
 *  @param nodes        vector of 1 or 2 'Shomate' XML_Nodes, each defining the
 *      coefficients for a temperature range
 */
static SpeciesThermoInterpType* newShomateThermoFromXML(
    vector<XML_Node*>& nodes)
{
    bool dualRange = false;
    if (nodes.size() == 2) {
        dualRange = true;
    }
    double tmin0 = fpValue(nodes[0]->attrib("Tmin"));
    double tmax0 = fpValue(nodes[0]->attrib("Tmax"));

    doublereal p0 = OneAtm;
    if (nodes[0]->hasAttrib("P0")) {
        p0 = fpValue(nodes[0]->attrib("P0"));
    }
    if (nodes[0]->hasAttrib("Pref")) {
        p0 = fpValue(nodes[0]->attrib("Pref"));
    }
    p0 = OneAtm;

    double tmin1 = tmax0;
    double tmax1 = tmin1 + 0.0001;
    if (dualRange) {
        tmin1 = fpValue(nodes[1]->attrib("Tmin"));
        tmax1 = fpValue(nodes[1]->attrib("Tmax"));
    }

    vector_fp c0, c1;
    doublereal tmin, tmid, tmax;
    if (fabs(tmax0 - tmin1) < 0.01) {
        tmin = tmin0;
        tmid = tmax0;
        tmax = tmax1;
        getFloatArray(nodes[0]->child("floatArray"), c0, false);
        if (dualRange) {
            getFloatArray(nodes[1]->child("floatArray"), c1, false);
        } else {
            if(c0.size() != 7)
            {
              throw CanteraError("installShomateThermoFromXML",
                                 "Shomate thermo requires 7 coefficients in float array.");
            }
            c1.resize(7,0.0);
            copy(c0.begin(), c0.begin()+7, c1.begin());
        }
    } else if (fabs(tmax1 - tmin0) < 0.01) {
        tmin = tmin1;
        tmid = tmax1;
        tmax = tmax0;
        getFloatArray(nodes[1]->child("floatArray"), c0, false);
        getFloatArray(nodes[0]->child("floatArray"), c1, false);
    } else {
        throw CanteraError("installShomateThermoFromXML",
                           "non-continuous temperature ranges.");
    }
    if(c0.size() != 7 || c1.size() != 7)
    {
      throw CanteraError("installShomateThermoFromXML",
                         "Shomate thermo requires 7 coefficients in float array.");
    }
    vector_fp c(15);
    c[0] = tmid;
    copy(c0.begin(), c0.begin()+7, c.begin() + 1);
    copy(c1.begin(), c1.begin()+7, c.begin() + 8);
    return newSpeciesThermoInterpType(SHOMATE, tmin, tmax, p0, &c[0]);
}

void VCS_SOLVE::vcs_nondim_TP()
{
    if (m_unitsState == VCS_DIMENSIONAL_G) {
        m_unitsState = VCS_NONDIMENSIONAL_G;
        double tf = 1.0 / vcs_nondimMult_TP(m_VCS_UnitsFormat, m_temperature);
        for (size_t i = 0; i < m_numSpeciesTot; ++i) {
            /*
             *        Modify the standard state and total chemical potential data,
             *        FF(I), to make it dimensionless, i.e., mu / RT.
             *        Thus, we may divide it by the temperature.
             */
            m_SSfeSpecies[i] *= tf;
            m_deltaGRxn_new[i] *= tf;
            m_deltaGRxn_old[i] *= tf;
            m_feSpecies_old[i] *= tf;
        }

        m_Faraday_dim = vcs_nondim_Farad(m_VCS_UnitsFormat, m_temperature);

        /*
         * Scale the total moles if necessary:
         *  First find out the total moles
         */
        double tmole_orig = vcs_tmoles();

        /*
         * Then add in the total moles of elements that are goals. Either one
         * or the other is specified here.
         */
        double esum = 0.0;
        for (size_t i = 0; i < m_numElemConstraints; ++i) {
            if (m_elType[i] == VCS_ELEM_TYPE_ABSPOS) {
                esum += fabs(m_elemAbundancesGoal[i]);
            }
        }
        tmole_orig += esum;

        /*
         * Ok now test out the bounds on the total moles that this program can
         * handle. These are a bit arbitrary. However, it would seem that any
         * reasonable input would be between these two numbers below.
         */
        if (tmole_orig < 1.0E-200 || tmole_orig > 1.0E200) {
            throw CanteraError("VCS_SOLVE::vcs_nondim_TP",
                               "Total input moles ," + fp2str(tmole_orig) +
                               "is outside the range handled by vcs.\n");
        }

        // Determine the scale of the problem
        if (tmole_orig > 1.0E4) {
            m_totalMoleScale = tmole_orig / 1.0E4;
        } else if (tmole_orig < 1.0E-4) {
            m_totalMoleScale = tmole_orig / 1.0E-4;
        } else {
            m_totalMoleScale = 1.0;
        }

        if (m_totalMoleScale != 1.0) {
            if (m_VCS_UnitsFormat == VCS_UNITS_MKS) {
                if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
                    plogf("  --- vcs_nondim_TP() called: USING A MOLE SCALE OF %g until further notice", m_totalMoleScale);
                    plogendl();
                }
                for (size_t i = 0; i < m_numSpeciesTot; ++i) {
                    if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
                        m_molNumSpecies_old[i] *= (1.0 / m_totalMoleScale);
                    }
                }
                for (size_t i = 0; i < m_numElemConstraints; ++i) {
                    m_elemAbundancesGoal[i] *= (1.0 / m_totalMoleScale);
                }

                for (size_t iph = 0; iph < m_numPhases; iph++) {
                    TPhInertMoles[iph] *= (1.0 / m_totalMoleScale);
                    if (TPhInertMoles[iph] != 0.0) {
                        vcs_VolPhase* vphase = m_VolPhaseList[iph];
                        vphase->setTotalMolesInert(TPhInertMoles[iph]);
                    }
                }
            }
            vcs_tmoles();
        }
    }
}

 void ConstDensityThermo::setToEquilState(const doublereal* lambda_RT) {
     throw CanteraError("setToEquilState","not yet impl.");
 }

// critical density
doublereal PDSS_IdealGas::critDensity() const {
    throw CanteraError("PDSS_IdealGas::critDensity()", "unimplemented");
    return (0.0);
}

  /*
   *
   *  @param   file    Pointer to the file
   *  @param   debug   Turn on debug printing
   *
   *  @ingroup inputfiles
   */
  void ct2ctml(const char* file, const int debug) {

#ifdef HAS_NO_PYTHON
    /*
     *  Section to bomb out if python is not
     *  present in the computation environment.
     */
    string ppath = file;
    throw CanteraError("ct2ctml", 
		       "python cti to ctml conversion requested for file, " + ppath +
		       ", but not available in this computational environment");
#endif

    time_t aclock;
    time( &aclock );
    int ia = static_cast<int>(aclock);
    string path =  tmpDir()+"/.cttmp"+int2str(ia)+".pyw";
    ofstream f(path.c_str());
    if (!f) {
      throw CanteraError("ct2ctml","cannot open "+path+" for writing.");
    }

    f << "from ctml_writer import *\n"
      << "import sys, os, os.path\n"
      << "file = \"" << file << "\"\n"
      << "base = os.path.basename(file)\n"
      << "root, ext = os.path.splitext(base)\n"
      << "dataset(root)\n"
      << "execfile(file)\n"
      << "write()\n";
    f.close();
    string logfile = tmpDir()+"/ct2ctml.log";
#ifdef _WIN32
    string cmd = pypath() + " " + "\"" + path + "\"" + "> " + logfile + " 2>&1";
#else
    string cmd = "sleep " + sleep() + "; " + "\"" + pypath() + "\"" + 
      " " + "\"" + path + "\"" + " &> " + logfile;
#endif
#ifdef DEBUG_PATHS
    writelog("ct2ctml: executing the command " + cmd + "\n");
#endif
    if (debug > 0) {
      writelog("ct2ctml: executing the command " + cmd + "\n");
      writelog("ct2ctml: the Python command is: " + pypath() + "\n");
    }

    int ierr = 0;
    try {
      ierr = system(cmd.c_str());
    }
    catch (...) {
      ierr = -10;
	  if (debug > 0) {
	    writelog("ct2ctml: command execution failed.\n");
	  }
    }

    /*
     * This next section may seem a bit weird. However, it is in
     * response to an issue that arises when running cantera with
     * cygwin, using cygwin's python intepreter. Basically, the
     * xml file is written to the local directory by the last
     * system command. Then, the xml file is read immediately
     * after by an ifstream() c++ command. Unfortunately, it seems
     * that the directory info is not being synched fast enough so
     * that the ifstream() read fails, even though the file is
     * actually there. Putting in a sleep system call here fixes
     * this problem. Also, having the xml file pre-existing fixes
     * the problem as well. There may be more direct ways to fix
     * this bug; however, I am not aware of them.
     * HKM -> During the solaris port, I found the same thing.
     *        It probably has to do with NFS syncing problems.
     *        3/3/06
     */
#ifndef _WIN32
    string sss = sleep();
    if (debug > 0) {
      writelog("sleeping for " + sss + " secs+\n");
    }
    cmd = "sleep " + sss;
    try {
      ierr = system(cmd.c_str());
    }
    catch (...) {
      ierr = -10;
      writelog("ct2ctml: command execution failed.\n");
    }
#else
    // This command works on windows machines if Windows.h and Winbase.h are included
    // Sleep(5000);
#endif
    // show the contents of the log file on the screen
    try {
//.........这里部分代码省略.........