Пример #1
0
  void 
  VPSSMgr_ConstVol::initThermoXML(XML_Node& phaseNode, std::string id) {
    VPSSMgr::initThermoXML(phaseNode, id);
   
    XML_Node& speciesList = phaseNode.child("speciesArray");
    XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
					 &phaseNode.root());
    const vector<string>&sss = m_vptp_ptr->speciesNames();

    for (int k = 0; k < m_kk; k++) {
      const XML_Node* s =  speciesDB->findByAttr("name", sss[k]);
      if (!s) {
	throw CanteraError("VPSSMgr_ConstVol::initThermoXML",
			   "no species Node for species " + sss[k]);
      }
      const XML_Node *ss = s->findByName("standardState");
      if (!ss) {
	throw CanteraError("VPSSMgr_ConstVol::initThermoXML",
			   "no standardState Node for species " + s->name());
      }
      std::string model = (*ss)["model"];
      if (model != "constant_incompressible" && model != "constantVolume") {
	throw CanteraError("VPSSMgr_ConstVol::initThermoXML",
			   "standardState model for species isn't constant_incompressible: " + s->name());
      }
      m_Vss[k] = getFloat(*ss, "molarVolume", "toSI");
    }   
  }
Пример #2
0
void PDSS_IonsFromNeutral::constructPDSSFile(VPStandardStateTP* tp, size_t spindex,
        const std::string& inputFile, const std::string& id)
{
    warn_deprecated("PDSS_IonsFromNeutral::constructPDSSFile",
                    "To be removed after Cantera 2.3.");
    if (inputFile.size() == 0) {
        throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile",
                           "input file is null");
    }
    std::string path = findInputFile(inputFile);
    ifstream fin(path);
    if (!fin) {
        throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile","could not open "
                           +path+" for reading.");
    }

    // The phase object automatically constructs an XML object. Use this object
    // to store information.
    XML_Node fxml;
    fxml.build(fin);
    XML_Node* fxml_phase = findXMLPhase(&fxml, id);
    if (!fxml_phase) {
        throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile",
                           "ERROR: Can not find phase named " +
                           id + " in file named " + inputFile);
    }

    XML_Node& speciesList = fxml_phase->child("speciesArray");
    XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
                                         &fxml_phase->root());
    const XML_Node* s = speciesDB->findByAttr("name", tp->speciesName(spindex));
    constructPDSSXML(tp, spindex, *s, *fxml_phase, id);
}
Пример #3
0
void VPSSMgr_Water_HKFT::initThermoXML(XML_Node& phaseNode,
                                       const std::string& id)
{
    VPSSMgr::initThermoXML(phaseNode, id);
    XML_Node& speciesList = phaseNode.child("speciesArray");
    XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
                                         &phaseNode.root());
    m_waterSS->setState_TP(300., OneAtm);
    m_Vss[0] = (m_waterSS->density()) / m_vptp_ptr->molecularWeight(0);

    for (size_t k = 1; k < m_kk; k++) {
        string name = m_vptp_ptr->speciesName(k);
        const XML_Node* s = speciesDB->findByAttr("name", name);
        if (!s) {
            throw CanteraError("VPSSMgr_Water_HKFT::initThermoXML",
                               "No species Node for species " + name);
        }
        const XML_Node* ss = s->findByName("standardState");
        if (!ss) {
            throw CanteraError("VPSSMgr_Water_HKFT::initThermoXML",
                               "No standardState Node for species " + name);
        }
        std::string model = lowercase(ss->attrib("model"));
        if (model != "hkft") {
            throw CanteraError("VPSSMgr_Water_HKFT::initThermoXML",
                               "Standard state model for a solute species isn't "
                               "the HKFT standard state model: " + name);
        }
    }
}
Пример #4
0
void installElements(Phase& th, const XML_Node& phaseNode)
{
    // get the declared element names
    if (!phaseNode.hasChild("elementArray")) {
        throw CanteraError("installElements",
                           "phase XML node doesn't have \"elementArray\" XML Node");
    }
    XML_Node& elements = phaseNode.child("elementArray");
    vector<string> enames;
    getStringArray(elements, enames);

    // // element database defaults to elements.xml
    string element_database = "elements.xml";
    if (elements.hasAttrib("datasrc")) {
        element_database = elements["datasrc"];
    }

    XML_Node* doc = get_XML_File(element_database);
    XML_Node* dbe = &doc->child("elementData");

    XML_Node& root = phaseNode.root();
    XML_Node* local_db = 0;
    if (root.hasChild("elementData")) {
        local_db = &root.child("elementData");
    }

    for (size_t i = 0; i < enames.size(); i++) {
        // Find the element data
        XML_Node* e = 0;
        if (local_db) {
            e = local_db->findByAttr("name",enames[i]);
        }
        if (!e) {
            e = dbe->findByAttr("name",enames[i]);
        }
        if (!e) {
            throw CanteraError("addElementsFromXML","no data for element "
                               +enames[i]);
        }

        // Add the element
        doublereal weight = 0.0;
        if (e->hasAttrib("atomicWt")) {
            weight = fpValue(e->attrib("atomicWt"));
        }
        int anum = 0;
        if (e->hasAttrib("atomicNumber")) {
            anum = intValue(e->attrib("atomicNumber"));
        }
        string symbol = e->attrib("name");
        doublereal entropy298 = ENTROPY298_UNKNOWN;
        if (e->hasChild("entropy298")) {
            XML_Node& e298Node = e->child("entropy298");
            if (e298Node.hasAttrib("value")) {
                entropy298 = fpValueCheck(e298Node["value"]);
            }
        }
        th.addElement(symbol, weight, anum, entropy298);
    }
}
Пример #5
0
void Phase::addElementsFromXML(const XML_Node& phase)
{
    // get the declared element names
    if (! phase.hasChild("elementArray")) {
        throw CanteraError("Elements::addElementsFromXML",
                           "phase xml node doesn't have \"elementArray\" XML Node");
    }
    XML_Node& elements = phase.child("elementArray");
    vector<string> enames;
    ctml::getStringArray(elements, enames);

    // // element database defaults to elements.xml
    string element_database = "elements.xml";
    if (elements.hasAttrib("datasrc")) {
        element_database = elements["datasrc"];
    }

    XML_Node* doc = get_XML_File(element_database);
    XML_Node* dbe = &doc->child("ctml/elementData");

    XML_Node& root = phase.root();
    XML_Node* local_db = 0;
    if (root.hasChild("ctml")) {
        if (root.child("ctml").hasChild("elementData")) {
            local_db = &root.child("ctml/elementData");
        }
    }

    int nel = static_cast<int>(enames.size());
    int i;
    string enm;
    XML_Node* e = 0;
    for (i = 0; i < nel; i++) {
        e = 0;
        if (local_db) {
            //writelog("looking in local database.");
            e = local_db->findByAttr("name",enames[i]);
            //if (!e) writelog(enames[i]+" not found.");
        }
        if (!e) {
            e = dbe->findByAttr("name",enames[i]);
        }
        if (e) {
            addUniqueElement(*e);
        } else {
            throw CanteraError("addElementsFromXML","no data for element "
                               +enames[i]);
        }
    }
}
Пример #6
0
void
VPSSMgr_Water_ConstVol::initThermoXML(XML_Node& phaseNode, const std::string& id)
{
    VPSSMgr::initThermoXML(phaseNode, id);

    XML_Node& speciesList = phaseNode.child("speciesArray");
    XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
                                         &phaseNode.root());
    const vector<string>&sss = m_vptp_ptr->speciesNames();


    if (!m_waterSS) {
        throw CanteraError("VPSSMgr_Water_ConstVol::initThermoXML",
                           "bad dynamic cast");
    }

    m_waterSS->setState_TP(300., OneAtm);
    m_Vss[0] = (m_waterSS->density())      / m_vptp_ptr->molecularWeight(0);

    for (size_t k = 1; k < m_kk; k++) {
        const XML_Node* s =  speciesDB->findByAttr("name", sss[k]);
        if (!s) {
            throw CanteraError("VPSSMgr_Water_ConstVol::initThermoXML",
                               "no species Node for species " + sss[k]);
        }
        const XML_Node* ss = s->findByName("standardState");
        if (!ss) {
            std::string sName = s->operator[]("name");
            throw CanteraError("VPSSMgr_Water_ConstVol::initThermoXML",
                               "no standardState Node for species " + sName);
        }
        std::string model = (*ss)["model"];
        if (model != "constant_incompressible") {
            std::string sName = s->operator[]("name");
            throw CanteraError("VPSSMgr_Water_ConstVol::initThermoXML",
                               "standardState model for species isn't "
                               "constant_incompressible: " + sName);
        }
        m_Vss[k] = ctml::getFloat(*ss, "molarVolume", "toSI");
    }
}
void LatticePhase::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
    if (!id_.empty() && id_ != phaseNode.id()) {
        throw CanteraError("LatticePhase::initThermoXML",
                           "ids don't match");
    }

    // Check on the thermo field. Must have:
    // <thermo model="Lattice" />
    if (phaseNode.hasChild("thermo")) {
        XML_Node& thNode = phaseNode.child("thermo");
        std::string mString = thNode.attrib("model");
        if (lowercase(mString) != "lattice") {
            throw CanteraError("LatticePhase::initThermoXML",
                               "Unknown thermo model: " + mString);
        }
    } else {
        throw CanteraError("LatticePhase::initThermoXML",
                           "Unspecified thermo model");
    }

    // Now go get the molar volumes. use the default if not found
    XML_Node& speciesList = phaseNode.child("speciesArray");
    XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"], &phaseNode.root());

    for (size_t k = 0; k < m_kk; k++) {
        m_speciesMolarVolume[k] = m_site_density;
        XML_Node* s = speciesDB->findByAttr("name", speciesName(k));
        if (!s) {
            throw CanteraError(" LatticePhase::initThermoXML", "database problems");
        }
        XML_Node* ss = s->findByName("standardState");
        if (ss && ss->findByName("molarVolume")) {
            m_speciesMolarVolume[k] = getFloat(*ss, "molarVolume", "toSI");
        }
    }

    // Call the base initThermo, which handles setting the initial state.
    ThermoPhase::initThermoXML(phaseNode, id_);
}
Пример #8
0
/*
 *
 * This routine is a precursor to constructPDSSXML(XML_Node*)
 * routine, which does most of the work.
 *
 * @param vptp_ptr    Pointer to the Variable pressure %ThermoPhase object
 *                    This object must have already been malloced.
 *
 * @param spindex     Species index within the phase
 *
 * @param inputFile   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 PDSS_IonsFromNeutral::constructPDSSFile(VPStandardStateTP* tp, size_t spindex,
                                             const std::string& inputFile, const std::string& id)
{

    if (inputFile.size() == 0) {
        throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile",
                           "input file is null");
    }
    std::string path = findInputFile(inputFile);
    ifstream fin(path.c_str());
    if (!fin) {
        throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile","could not open "
                           +path+" for reading.");
    }
    /*
     * The phase object automatically constructs an XML object.
     * Use this object to store information.
     */

    XML_Node* fxml = new XML_Node();
    fxml->build(fin);
    XML_Node* fxml_phase = findXMLPhase(fxml, id);
    if (!fxml_phase) {
        throw CanteraError("PDSS_IonsFromNeutral::constructPDSSFile",
                           "ERROR: Can not find phase named " +
                           id + " in file named " + inputFile);
    }

    XML_Node& speciesList = fxml_phase->child("speciesArray");
    XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
                                         &(fxml_phase->root()));
    const vector<string>&sss = tp->speciesNames();

    const XML_Node* s =  speciesDB->findByAttr("name", sss[spindex]);

    constructPDSSXML(tp, spindex, *s, *fxml_phase, id);
    delete fxml;
}
Пример #9
0
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;
}
Пример #10
0
void IdealSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
    if (id_.size() > 0 && phaseNode.id() != id_) {
        throw CanteraError("IdealSolidSolnPhase::initThermoXML",
                           "phasenode and Id are incompatible");
    }

    /*
     * Check on the thermo field. Must have:
     * <thermo model="IdealSolidSolution" />
     */
    if (phaseNode.hasChild("thermo")) {
        XML_Node& thNode = phaseNode.child("thermo");
        string mString = thNode.attrib("model");
        if (lowercase(mString) != "idealsolidsolution") {
            throw CanteraError("IdealSolidSolnPhase::initThermoXML",
                               "Unknown thermo model: " + mString);
        }
    } else {
        throw CanteraError("IdealSolidSolnPhase::initThermoXML",
                           "Unspecified thermo model");
    }

    /*
     * Form of the standard concentrations. Must have one of:
     *
     *     <standardConc model="unity" />
     *     <standardConc model="molar_volume" />
     *     <standardConc model="solvent_volume" />
     */
    if (phaseNode.hasChild("standardConc")) {
        XML_Node& scNode = phaseNode.child("standardConc");
        string formStringa = scNode.attrib("model");
        string formString = lowercase(formStringa);
        if (formString == "unity") {
            m_formGC = 0;
        } else if (formString == "molar_volume") {
            m_formGC = 1;
        } else if (formString == "solvent_volume") {
            m_formGC = 2;
        } else {
            throw CanteraError("IdealSolidSolnPhase::initThermoXML",
                               "Unknown standardConc model: " + formStringa);
        }
    } else {
        throw CanteraError("IdealSolidSolnPhase::initThermoXML",
                           "Unspecified standardConc model");
    }

    /*
     * Initialize all of the lengths now that we know how many species
     * there are in the phase.
     */
    initLengths();
    /*
     * Now go get the molar volumes
     */
    XML_Node& speciesList = phaseNode.child("speciesArray");
    XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
                                         &phaseNode.root());

    for (size_t k = 0; k < m_kk; k++) {
        XML_Node* s = speciesDB->findByAttr("name", speciesName(k));
        XML_Node* ss = s->findByName("standardState");
        m_speciesMolarVolume[k] = getFloat(*ss, "molarVolume", "toSI");
    }

    /*
     * Call the base initThermo, which handles setting the initial
     * state.
     */
    ThermoPhase::initThermoXML(phaseNode, id_);
}