research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Uupdaetd the structure of the namespaces so that it would compile.

Browse source
This commit is contained in:
Harry Moffat 2006-11-28 18:44:23 +00:00
parent fef034f8a8
commit 72a6de13a4
20 changed files with 1651 additions and 1520 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

64
Cantera/src/thermo/DebyeHuckel.cpp
View file

@ -19,6 +19,8 @@
#include "WaterProps.h"
#include "WaterPDSS.h"
using namespace std;
namespace Cantera {
/**
@ -53,7 +55,7 @@ namespace Cantera {
* the routine initThermo(), with a reference to the
* XML database to get the info for the phase.
*/
DebyeHuckel::DebyeHuckel(string inputFile, string id) :
DebyeHuckel::DebyeHuckel(std::string inputFile, std::string id) :
MolalityVPSSTP(),
m_formDH(DHFORM_DILUTE_LIMIT),
m_formGC(2),
@ -76,7 +78,7 @@ namespace Cantera {
constructPhaseFile(inputFile, id);
}
DebyeHuckel::DebyeHuckel(XML_Node& phaseRoot, string id) :
DebyeHuckel::DebyeHuckel(XML_Node& phaseRoot, std::string id) :
MolalityVPSSTP(),
m_formDH(DHFORM_DILUTE_LIMIT),
m_formGC(2),
@ -1036,13 +1038,13 @@ namespace Cantera {
* phase. If none is given, the first XML
* phase element will be used.
*/
void DebyeHuckel::constructPhaseFile(string inputFile, string id) {
void DebyeHuckel::constructPhaseFile(std::string inputFile, std::string id) {
if (inputFile.size() == 0) {
throw CanteraError("DebyeHuckel::initThermo",
"input file is null");
}
string path = findInputFile(inputFile);
std::string path = findInputFile(inputFile);
ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("DebyeHuckel::initThermo","could not open "
@ -1072,7 +1074,7 @@ namespace Cantera {
* utility function to assign an integer value from a string
* for the ElectrolyteSpeciesType field.
*/
static int interp_est(string estString) {
static int interp_est(std::string estString) {
const char *cc = estString.c_str();
if (!strcasecmp(cc, "solvent")) {
return cEST_solvent;
@ -1118,10 +1120,10 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void DebyeHuckel::constructPhaseXML(XML_Node& phaseNode, string id) {
void DebyeHuckel::constructPhaseXML(XML_Node& phaseNode, std::string id) {
if (id.size() > 0) {
string idp = phaseNode.id();
std::string idp = phaseNode.id();
if (idp != id) {
throw CanteraError("DebyeHuckel::constructPhaseXML",
"phasenode and Id are incompatible");
@ -1143,7 +1145,7 @@ namespace Cantera {
if (thermoNode.hasChild("standardConc")) {
XML_Node& scNode = thermoNode.child("standardConc");
m_formGC = 2;
string formString = scNode.attrib("model");
std::string formString = scNode.attrib("model");
if (formString != "") {
if (formString == "unity") {
m_formGC = 0;
@ -1165,10 +1167,10 @@ namespace Cantera {
* Get the Name of the Solvent:
* <solvent> solventName </solvent>
*/
string solventName = "";
std::string solventName = "";
if (thermoNode.hasChild("solvent")) {
XML_Node& scNode = thermoNode.child("solvent");
vector<string> nameSolventa;
vector<std::string> nameSolventa;
getStringArray(scNode, nameSolventa);
int nsp = static_cast<int>(nameSolventa.size());
if (nsp != 1) {
@ -1185,7 +1187,7 @@ namespace Cantera {
if (thermoNode.hasChild("activityCoefficients")) {
XML_Node& scNode = thermoNode.child("activityCoefficients");
m_formDH = DHFORM_DILUTE_LIMIT;
string formString = scNode.attrib("model");
std::string formString = scNode.attrib("model");
if (formString != "") {
if (formString == "Dilute_limit") {
m_formDH = DHFORM_DILUTE_LIMIT;
@ -1242,9 +1244,9 @@ namespace Cantera {
* with the correct id.
*/
void DebyeHuckel::
initThermoXML(XML_Node& phaseNode, string id) {
initThermoXML(XML_Node& phaseNode, std::string id) {
int k;
string stemp;
std::string stemp;
/*
* Find the Thermo XML node
*/
@ -1267,10 +1269,10 @@ namespace Cantera {
* Get the Name of the Solvent:
* <solvent> solventName </solvent>
*/
string solventName = "";
std::string solventName = "";
if (thermoNode.hasChild("solvent")) {
XML_Node& scNode = thermoNode.child("solvent");
vector<string> nameSolventa;
vector<std::string> nameSolventa;
getStringArray(scNode, nameSolventa);
int nsp = static_cast<int>(nameSolventa.size());
if (nsp != 1) {
@ -1280,7 +1282,7 @@ namespace Cantera {
solventName = nameSolventa[0];
}
for (k = 0; k < m_kk; k++) {
string sname = speciesName(k);
std::string sname = speciesName(k);
if (solventName == sname) {
m_indexSolvent = k;
break;
@ -1321,13 +1323,13 @@ namespace Cantera {
"Species " + sss[k] +
" standardState XML block not found");
}
string modelStringa = ss->attrib("model");
std::string modelStringa = ss->attrib("model");
if (modelStringa == "") {
throw CanteraError("DebyeHuckel::initThermoXML",
"Species " + sss[k] +
" standardState XML block model attribute not found");
}
string modelString = lowercase(modelStringa);
std::string modelString = lowercase(modelStringa);
if (k == 0) {
if (modelString == "wateriapws" || modelString == "real_water" ||
@ -1479,15 +1481,15 @@ namespace Cantera {
if (acNode.hasChild("ionicRadius")) {
XML_Node& irNode = acNode.child("ionicRadius");
string Aunits = "";
std::string Aunits = "";
double Afactor = 1.0;
if (irNode.hasAttrib("units")) {
string Aunits = irNode.attrib("units");
std::string Aunits = irNode.attrib("units");
Afactor = toSI(Aunits);
}
if (irNode.hasAttrib("default")) {
string ads = irNode.attrib("default");
std::string ads = irNode.attrib("default");
double ad = fpValue(ads);
for (int k = 0; k < m_kk; k++) {
m_Aionic[k] = ad * Afactor;
@ -1521,7 +1523,7 @@ namespace Cantera {
* lack of agreement (HKM -> may be changed in the
* future).
*/
map<string,string>::const_iterator _b = m.begin();
map<std::string,std::string>::const_iterator _b = m.begin();
for (; _b != m.end(); ++_b) {
int kk = speciesIndex(_b->first);
if (kk < 0) {
@ -1571,7 +1573,7 @@ namespace Cantera {
*/
const XML_Node *phaseSpecies = speciesData();
if (phaseSpecies) {
string kname, jname;
std::string kname, jname;
vector<XML_Node*> xspecies;
phaseSpecies->getChildren("species",xspecies);
int jj = xspecies.size();
@ -1602,9 +1604,9 @@ namespace Cantera {
if (acNodePtr->hasChild("stoichIsMods")) {
XML_Node& sIsNode = acNodePtr->child("stoichIsMods");
map<string, string> msIs;
map<std::string, std::string> msIs;
getMap(sIsNode, msIs);
map<string,string>::const_iterator _b = msIs.begin();
map<std::string,std::string>::const_iterator _b = msIs.begin();
for (; _b != msIs.end(); ++_b) {
int kk = speciesIndex(_b->first);
if (kk < 0) {
@ -1650,13 +1652,13 @@ namespace Cantera {
const XML_Node *phaseSpecies = speciesData();
const XML_Node *spPtr = 0;
if (phaseSpecies) {
string kname;
std::string kname;
for (k = 0; k < m_kk; k++) {
kname = speciesName(k);
spPtr = speciesXML_Node(kname, phaseSpecies);
if (!spPtr) {
if (spPtr->hasChild("electrolyteSpeciesType")) {
string est = getString(*spPtr, "electrolyteSpeciesType");
std::string est = getString(*spPtr, "electrolyteSpeciesType");
if ((m_electrolyteSpeciesType[k] = interp_est(est)) == -1) {
throw CanteraError("DebyeHuckel:initThermoXML",
"Bad electrolyte type: " + est);
@ -1671,14 +1673,14 @@ namespace Cantera {
if (acNodePtr) {
if (acNodePtr->hasChild("electrolyteSpeciesType")) {
XML_Node& ESTNode = acNodePtr->child("electrolyteSpeciesType");
map<string, string> msEST;
map<std::string, std::string> msEST;
getMap(ESTNode, msEST);
map<string,string>::const_iterator _b = msEST.begin();
map<std::string,std::string>::const_iterator _b = msEST.begin();
for (; _b != msEST.end(); ++_b) {
int kk = speciesIndex(_b->first);
if (kk < 0) {
} else {
string est = _b->second;
std::string est = _b->second;
if ((m_electrolyteSpeciesType[kk] = interp_est(est)) == -1) {
throw CanteraError("DebyeHuckel:initThermoXML",
"Bad electrolyte type: " + est);
@ -1895,7 +1897,7 @@ namespace Cantera {
* Bail out of functions with an error exit if they are not
* implemented.
*/
doublereal DebyeHuckel::err(string msg) const {
doublereal DebyeHuckel::err(std::string msg) const {
throw CanteraError("DebyeHuckel",
"Unfinished func called: " + msg );
return 0.0;

12
Cantera/src/thermo/DebyeHuckel.h
View file

@ -111,8 +111,8 @@ namespace Cantera {
DebyeHuckel(const DebyeHuckel &);
DebyeHuckel& operator=(const DebyeHuckel&);
DebyeHuckel(string inputFile, string id = "");
DebyeHuckel(XML_Node& phaseRef, string id = "");
DebyeHuckel(std::string inputFile, std::string id = "");
DebyeHuckel(XML_Node& phaseRef, std::string id = "");
/// Destructor.
virtual ~DebyeHuckel();
@ -816,7 +816,7 @@ namespace Cantera {
* phase. If none is given, the first XML
* phase element will be used.
*/
virtual void constructPhaseFile(string infile, string id="");
virtual void constructPhaseFile(std::string infile, std::string id="");
/*
* Import and initialize a DebyeHuckel phase
@ -842,10 +842,10 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
virtual void constructPhaseXML(XML_Node& phaseNode, string id="");
virtual void constructPhaseXML(XML_Node& phaseNode, std::string id="");
virtual void initThermoXML(XML_Node& phaseNode, string id);
virtual void initThermoXML(XML_Node& phaseNode, std::string id);
/**
* Report the molar volume of species k
@ -1187,7 +1187,7 @@ namespace Cantera {
mutable array_fp m_dlnActCoeffMolaldP;
private:
doublereal err(string msg) const;
doublereal err(std::string msg) const;
void initLengths();

27
Cantera/src/thermo/HMWSoln.cpp
View file

@ -56,7 +56,7 @@ namespace Cantera {
* the routine initThermo(), with a reference to the
* XML database to get the info for the phase.
*/
HMWSoln::HMWSoln(string inputFile, string id) :
HMWSoln::HMWSoln(std::string inputFile, std::string id) :
MolalityVPSSTP(),
m_formPitzer(PITZERFORM_BASE),
m_formPitzerTemp(PITZER_TEMP_CONSTANT),
@ -80,7 +80,7 @@ namespace Cantera {
constructPhaseFile(inputFile, id);
}
HMWSoln::HMWSoln(XML_Node& phaseRoot, string id) :
HMWSoln::HMWSoln(XML_Node& phaseRoot, std::string id) :
MolalityVPSSTP(),
m_formPitzer(PITZERFORM_BASE),
m_formPitzerTemp(PITZER_TEMP_CONSTANT),
@ -423,15 +423,6 @@ namespace Cantera {
getPartialMolarEnthalpies(DATA_PTR(m_tmpV));
getMoleFractions(DATA_PTR(m_pp));
double val = mean_X(DATA_PTR(m_tmpV));
#ifdef DEBUG_HKM
double val0 = 0.0;
for (int k = 0; k < m_kk; k++) {
val0 += m_tmpV[k] * m_pp[k];
}
//if (val != val0) {
// printf("ERROR\n");
//}
#endif
return val;
}
@ -1542,7 +1533,7 @@ namespace Cantera {
* Bail out of functions with an error exit if they are not
* implemented.
*/
doublereal HMWSoln::err(string msg) const {
doublereal HMWSoln::err(std::string msg) const {
throw CanteraError("HMWSoln",
"Unfinished func called: " + msg );
return 0.0;
@ -1905,7 +1896,7 @@ namespace Cantera {
}
#endif
double wateract;
string sni, snj, snk;
std::string sni, snj, snk;
/*
* This is the molality of the species in solution.
@ -2730,7 +2721,7 @@ namespace Cantera {
}
double d_wateract_dT;
string sni, snj, snk;
std::string sni, snj, snk;
const double *molality = DATA_PTR(m_molalities);
const double *charge = DATA_PTR(m_speciesCharge);
@ -3510,7 +3501,7 @@ namespace Cantera {
}
double d2_wateract_dT2;
string sni, snj, snk;
std::string sni, snj, snk;
const double *molality = DATA_PTR(m_molalities);
const double *charge = DATA_PTR(m_speciesCharge);
@ -4317,7 +4308,7 @@ namespace Cantera {
}
double d_wateract_dP;
string sni, snj, snk;
std::string sni, snj, snk;
const double *molality = DATA_PTR(m_molalities);
const double *charge = DATA_PTR(m_speciesCharge);
@ -5205,7 +5196,7 @@ namespace Cantera {
*/
void HMWSoln::printCoeffs() const {
int i, j, k;
string sni, snj;
std::string sni, snj;
calcMolalities();
const double *charge = DATA_PTR(m_speciesCharge);
double *molality = DATA_PTR(m_molalities);
@ -5249,7 +5240,7 @@ namespace Cantera {
for (j = 1; j < m_kk; j++) {
snj = speciesName(j);
for (k = 1; k < m_kk; k++) {
string snk = speciesName(k);
std::string snk = speciesName(k);
int n = k + j * m_kk + i * m_kk * m_kk;
if (m_Psi_ijk[n] != 0.0) {
printf(" %-16s %-16s %-16s %9.5f \n",

12
Cantera/src/thermo/HMWSoln.h
View file

@ -95,8 +95,8 @@ namespace Cantera {
HMWSoln(const HMWSoln &);
HMWSoln& operator=(const HMWSoln&);
HMWSoln(string inputFile, string id = "");
HMWSoln(XML_Node& phaseRef, string id = "");
HMWSoln(std::string inputFile, std::string id = "");
HMWSoln(XML_Node& phaseRef, std::string id = "");
/**
* This is a special constructor, used to replicate test problems
@ -800,7 +800,7 @@ namespace Cantera {
* This routine is a precursor to constructPhaseXML(XML_Node*)
* routine, which does most of the work.
*/
virtual void constructPhaseFile(string inputFile, string id);
virtual void constructPhaseFile(std::string inputFile, std::string id);
/*
* constructPhaseXML (virtual from HMWSoln)
@ -816,7 +816,7 @@ namespace Cantera {
* particular to the specification of the activity
* coefficient model for the Pitzer parameterization.
*/
virtual void constructPhaseXML(XML_Node& phaseNode, string id);
virtual void constructPhaseXML(XML_Node& phaseNode, std::string id);
/**
* @internal Initialize. This method is provided to allow
@ -851,7 +851,7 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
virtual void initThermoXML(XML_Node& phaseNode, string id);
virtual void initThermoXML(XML_Node& phaseNode, std::string id);
/**
* Report the molar volume of species k
@ -1371,7 +1371,7 @@ namespace Cantera {
mutable vector_fp m_gamma;
private:
doublereal err(string msg) const;
doublereal err(std::string msg) const;
void initLengths();

11
Cantera/src/thermo/HMWSoln_input.cpp
View file

@ -15,6 +15,9 @@
#include "WaterProps.h"
#include "WaterPDSS.h"
using namespace std;
namespace Cantera {
/**
@ -23,7 +26,7 @@ namespace Cantera {
* utility function to assign an integer value from a string
* for the ElectrolyteSpeciesType field.
*/
static int interp_est(string estString) {
static int interp_est(std::string estString) {
const char *cc = estString.c_str();
if (!strcasecmp(cc, "solvent")) {
return cEST_solvent;
@ -581,7 +584,7 @@ namespace Cantera {
"input file is null");
}
string path = findInputFile(inputFile);
ifstream fin(path.c_str());
std::ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("HMWSoln:constructPhaseFile","could not open "
+path+" for reading.");
@ -830,8 +833,8 @@ namespace Cantera {
}
}
if (m_indexSolvent == -1) {
cout << "HMWSoln::initThermo: Solvent Name not found"
<< endl;
std::cout << "HMWSoln::initThermo: Solvent Name not found"
<< std::endl;
throw CanteraError("HMWSoln::initThermoXML",
"Solvent name not found");
}

36
Cantera/src/thermo/IdealMolalSoln.cpp
View file

@ -70,13 +70,13 @@ namespace Cantera {
return *this;
}
IdealMolalSoln::IdealMolalSoln(string inputFile, string id) :
IdealMolalSoln::IdealMolalSoln(std::string inputFile, std::string id) :
MolalityVPSSTP()
{
constructPhaseFile(inputFile, id);
}
IdealMolalSoln::IdealMolalSoln(XML_Node& root, string id) :
IdealMolalSoln::IdealMolalSoln(XML_Node& root, std::string id) :
MolalityVPSSTP()
{
constructPhaseXML(root, id);
@ -802,14 +802,15 @@ namespace Cantera {
* phase. If none is given, the first XML
* phase element will be used.
*/
void IdealMolalSoln::constructPhaseFile(string inputFile, string id) {
void IdealMolalSoln::constructPhaseFile(std::string inputFile,
std::string id) {
if (inputFile.size() == 0) {
throw CanteraError("IdealMolalSoln::constructPhaseFile",
"input file is null");
}
string path = findInputFile(inputFile);
ifstream fin(path.c_str());
std::string path = findInputFile(inputFile);
std::ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("IdealMolalSoln::constructPhaseFile",
"could not open "
@ -857,9 +858,10 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void IdealMolalSoln::constructPhaseXML(XML_Node& phaseNode, string id) {
void IdealMolalSoln::constructPhaseXML(XML_Node& phaseNode,
std::string id) {
if (id.size() > 0) {
string idp = phaseNode.id();
std::string idp = phaseNode.id();
if (idp != id) {
throw CanteraError("IdealMolalSoln::constructPhaseXML",
"phasenode and Id are incompatible");
@ -904,7 +906,7 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void IdealMolalSoln::initThermoXML(XML_Node& phaseNode, string id) {
void IdealMolalSoln::initThermoXML(XML_Node& phaseNode, std::string id) {
/*
* Initialize the whole thermo object, using a virtual function.
@ -912,7 +914,7 @@ namespace Cantera {
initThermo();
if (id.size() > 0) {
string idp = phaseNode.id();
std::string idp = phaseNode.id();
if (idp != id) {
throw CanteraError("IdealMolalSoln::initThermo",
"phasenode and Id are incompatible");
@ -934,7 +936,7 @@ namespace Cantera {
if (thermoNode.hasChild("standardConc")) {
XML_Node& scNode = thermoNode.child("standardConc");
m_formGC = 2;
string formString = scNode.attrib("model");
std::string formString = scNode.attrib("model");
if (formString != "") {
if (formString == "unity") {
m_formGC = 0;
@ -953,10 +955,10 @@ namespace Cantera {
* Get the Name of the Solvent:
* <solvent> solventName </solvent>
*/
string solventName = "";
std::string solventName = "";
if (thermoNode.hasChild("solvent")) {
XML_Node& scNode = thermoNode.child("solvent");
vector<string> nameSolventa;
std::vector<std::string> nameSolventa;
getStringArray(scNode, nameSolventa);
int nsp = static_cast<int>(nameSolventa.size());
if (nsp != 1) {
@ -971,15 +973,15 @@ namespace Cantera {
* Reconcile the solvent name and index.
*/
for (int k = 0; k < m_kk; k++) {
string sname = speciesName(k);
std::string sname = speciesName(k);
if (solventName == sname) {
m_indexSolvent = k;
break;
}
}
if (m_indexSolvent == -1) {
cout << "IdealMolalSoln::initThermo: Solvent Name not found"
<< endl;
std::cout << "IdealMolalSoln::initThermo: Solvent Name not found"
<< std::endl;
throw CanteraError("IdealMolalSoln::initThermo",
"Solvent name not found");
}
@ -996,7 +998,7 @@ namespace Cantera {
XML_Node* speciesDB =
get_XML_NameID("speciesData", speciesList["datasrc"],
&phaseNode.root());
const vector<string>&sss = speciesNames();
const std::vector<std::string> &sss = speciesNames();
for (int k = 0; k < m_kk; k++) {
XML_Node* s = speciesDB->findByAttr("name", sss[k]);
@ -1055,7 +1057,7 @@ namespace Cantera {
* Bail out of functions with an error exit if they are not
* implemented.
*/
doublereal IdealMolalSoln::err(string msg) const {
doublereal IdealMolalSoln::err(std::string msg) const {
throw CanteraError("IdealMolalSoln",
"Unfinished func called: " + msg );
return 0.0;

12
Cantera/src/thermo/IdealMolalSoln.h
View file

@ -88,8 +88,8 @@ namespace Cantera {
IdealMolalSoln(const IdealMolalSoln &);
IdealMolalSoln& operator=(const IdealMolalSoln&);
IdealMolalSoln(string inputFile, string id = "");
IdealMolalSoln(XML_Node& phaseRef, string id = "");
IdealMolalSoln(std::string inputFile, std::string id = "");
IdealMolalSoln(XML_Node& phaseRef, std::string id = "");
/// Destructor.
virtual ~IdealMolalSoln();
@ -725,7 +725,7 @@ namespace Cantera {
* phase. If none is given, the first XML
* phase element will be used.
*/
virtual void constructPhaseFile(string infile, string id="");
virtual void constructPhaseFile(std::string infile, std::string id="");
/*
* constructPhaseXML (virtual from here)
@ -745,7 +745,7 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
virtual void constructPhaseXML(XML_Node& phaseNode, string id);
virtual void constructPhaseXML(XML_Node& phaseNode, std::string id);
/*
* initThermoXML (virtual from ThermoPhase)
@ -766,7 +766,7 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
virtual void initThermoXML(XML_Node& phaseNode, string id="");
virtual void initThermoXML(XML_Node& phaseNode, std::string id="");
/*
* Report the molar volume of species k
@ -831,7 +831,7 @@ namespace Cantera {
mutable vector_fp m_tmpV;
private:
doublereal err(string msg) const;
doublereal err(std::string msg) const;
void initLengths();

10
Cantera/src/thermo/IdealSolidSolnPhase.h
View file

@ -107,7 +107,7 @@ namespace Cantera {
* @param formCG This parameter initializes the m_formGC variable. The default
* is a value of 0.
*/
IdealSolidSolnPhase(string infile, string id="", int formCG=0);
IdealSolidSolnPhase(std::string infile, std::string id="", int formCG=0);
/**
@ -133,7 +133,7 @@ namespace Cantera {
* @param formCG This parameter initializes the m_formGC variable. The default
* is a value of 0.
*/
IdealSolidSolnPhase(XML_Node& root, string id="", int formCG=0);
IdealSolidSolnPhase(XML_Node& root, std::string id="", int formCG=0);
/*
* Copy Constructor
@ -827,7 +827,7 @@ namespace Cantera {
* phase. If none is given, the first XML
* phase element will be used.
*/
virtual void constructPhaseFile(string infile, string id="");
virtual void constructPhaseFile(std::string infile, std::string id="");
/**
* Import and initialize an IdealSolidSolnPhase phase
@ -854,7 +854,7 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
virtual void constructPhaseXML(XML_Node& phaseNode, string id="");
virtual void constructPhaseXML(XML_Node& phaseNode, std::string id="");
/**
* Initialization of an IdealSolidSolnPhase phase:
@ -889,7 +889,7 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
virtual void initThermoXML(XML_Node& phaseNode, string id);
virtual void initThermoXML(XML_Node& phaseNode, std::string id);
/**

2
Cantera/src/thermo/MolalityVPSSTP.cpp
View file

@ -18,7 +18,7 @@
#include "MolalityVPSSTP.h"
using namespace std;
namespace Cantera {

8
Cantera/src/thermo/MolalityVPSSTP.h
View file

@ -135,7 +135,7 @@ namespace Cantera {
void setMolalities(const doublereal * const molal);
void setMolalitiesByName(compositionMap& xMap);
void setMolalitiesByName(const string &);
void setMolalitiesByName(const std::string &);
/**
* @}
@ -436,7 +436,7 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void initThermoXML(XML_Node& phaseNode, string id);
void initThermoXML(XML_Node& phaseNode, std::string id);
/**
* Set the temperature (K), pressure (Pa), and molalities
@ -449,7 +449,7 @@ namespace Cantera {
void setState_TPM(doublereal t, doublereal p, compositionMap& m);
/** Set the temperature (K), pressure (Pa), and molalities. */
void setState_TPM(doublereal t, doublereal p, const string& m);
void setState_TPM(doublereal t, doublereal p, const std::string& m);
private:
void initLengths();
@ -477,7 +477,7 @@ namespace Cantera {
mutable vector_fp m_molalities;
private:
doublereal err(string msg) const;
doublereal err(std::string msg) const;
};

71
Cantera/src/thermo/PDSS.cpp
View file

@ -18,7 +18,7 @@
#include "ctml.h"
#include "PDSS.h"
#include "importCTML.h"
#include "SpeciesThermo.h"
#include "ThermoPhase.h"
@ -31,31 +31,55 @@ namespace Cantera {
m_temp(-1.0),
m_dens(-1.0),
m_tp(tp),
m_mw(0.0),
m_spindex(spindex),
m_mw(0.0)
m_spthermo(0),
m_cp0_R_ptr(0),
m_h0_RT_ptr(0),
m_s0_R_ptr(0),
m_g0_RT_ptr(0)
{
constructPDSS(tp, spindex);
if (tp) {
m_spthermo = &(tp->speciesThermo());
}
}
PDSS::PDSS(ThermoPhase *tp, int spindex, string inputFile, string id) :
PDSS::PDSS(ThermoPhase *tp, int spindex, std::string inputFile, std::string id) :
m_temp(-1.0),
m_dens(-1.0),
m_tp(tp),
m_spindex(spindex),
m_mw(0.0)
m_mw(0.0),
m_spindex(spindex),
m_spthermo(0),
m_cp0_R_ptr(0),
m_h0_RT_ptr(0),
m_s0_R_ptr(0),
m_g0_RT_ptr(0)
{
constructPDSSFile(tp, spindex, inputFile, id);
if (tp) {
m_spthermo = &(tp->speciesThermo());
}
}
PDSS::PDSS(ThermoPhase *tp, int spindex, XML_Node& phaseRoot, string id) :
PDSS::PDSS(ThermoPhase *tp, int spindex, XML_Node& phaseRoot, std::string id) :
m_temp(-1.0),
m_dens(-1.0),
m_tp(0),
m_mw(0.0),
m_spindex(0),
m_mw(0.0)
m_spthermo(0),
m_cp0_R_ptr(0),
m_h0_RT_ptr(0),
m_s0_R_ptr(0),
m_g0_RT_ptr(0)
{
if (tp) {
m_spthermo = &(tp->speciesThermo());
}
constructPDSSXML(tp, spindex, phaseRoot, id) ;
}
@ -64,8 +88,13 @@ namespace Cantera {
m_temp(-1.0),
m_dens(-1.0),
m_tp(0),
m_spindex(0),
m_mw(b.m_mw)
m_mw(b.m_mw),
m_spindex(b.m_spindex),
m_spthermo(b.m_spthermo),
m_cp0_R_ptr(b.m_cp0_R_ptr),
m_h0_RT_ptr(b.m_h0_RT_ptr),
m_s0_R_ptr(b.m_s0_R_ptr),
m_g0_RT_ptr(b.m_g0_RT_ptr)
{
/*
* Use the assignment operator to do the brunt
@ -81,9 +110,15 @@ namespace Cantera {
if (&b == this) return *this;
m_tp = b.m_tp;
m_spindex = b.m_spindex;
m_spthermo = b.m_spthermo;
m_temp = b.m_temp;
m_dens = b.m_dens;
m_mw = b.m_mw;
m_spthermo = b.m_spthermo;
m_cp0_R_ptr = b.m_cp0_R_ptr;
m_h0_RT_ptr = b.m_h0_RT_ptr;
m_s0_R_ptr = b.m_s0_R_ptr;
m_g0_RT_ptr = b.m_g0_RT_ptr;
return *this;
}
@ -112,7 +147,7 @@ namespace Cantera {
* phase element will be used.
*/
void PDSS::constructPDSSXML(ThermoPhase *tp, int spindex,
XML_Node& phaseNode, string id) {
XML_Node& phaseNode, std::string id) {
initThermo();
}
@ -134,14 +169,14 @@ namespace Cantera {
* phase element will be used.
*/
void PDSS::constructPDSSFile(ThermoPhase *tp, int spindex,
string inputFile, string id) {
std::string inputFile, std::string id) {
if (inputFile.size() == 0) {
throw CanteraError("PDSS::initThermo",
"input file is null");
}
string path = findInputFile(inputFile);
ifstream fin(path.c_str());
std::string path = findInputFile(inputFile);
std::ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("PDSS::initThermo","could not open "
+path+" for reading.");
@ -164,7 +199,7 @@ namespace Cantera {
}
void PDSS::
initThermoXML(XML_Node& phaseNode, string id) {
initThermoXML(XML_Node& phaseNode, std::string id) {
initThermo();
}
@ -177,11 +212,15 @@ namespace Cantera {
/**
* Return the molar enthalpy in units of J kmol-1
*
* (NOTE: assumes that ThermoPhase Ref Polynomials are up-to-date)
*/
doublereal PDSS::
enthalpy_mole() const {
throw CanteraError("PDSS::enthalpy_mole()", "unimplemented");
return (0.0);
//m_tp->_updateThermo();
double m_temp = m_tp->temperature();
double RT = GasConstant * m_temp;
return m_h0_RT_ptr[m_spindex] * RT;
}
/**

37
Cantera/src/thermo/PDSS.h
View file

@ -20,11 +20,13 @@
class XML_Node;
class ThermoPhase;
class WaterPropsIAPWS;
class WaterPropsIAPWS;
namespace Cantera {
class SpeciesThermo;
/**
* Class for pressure dependent standard states.
*
@ -40,8 +42,8 @@ namespace Cantera {
PDSS(ThermoPhase *tp, int spindex);
PDSS(const PDSS &b);
PDSS& operator=(const PDSS&b);
PDSS(ThermoPhase *tp, int spindex, string inputFile, string id = "");
PDSS(ThermoPhase *tp, int spindex, XML_Node& phaseRef, string id = "");
PDSS(ThermoPhase *tp, int spindex, std::string inputFile, std::string id = "");
PDSS(ThermoPhase *tp, int spindex, XML_Node& phaseRef, std::string id = "");
virtual ~PDSS();
/**
@ -123,10 +125,10 @@ namespace Cantera {
virtual void constructPDSS(ThermoPhase *tp, int spindex);
virtual void constructPDSSFile(ThermoPhase *tp, int spindex,
string inputFile, string id);
std::string inputFile, std::string id);
virtual void constructPDSSXML(ThermoPhase *tp, int spindex,
XML_Node& phaseNode, string id);
virtual void initThermoXML(XML_Node& eosdata, string id);
XML_Node& phaseNode, std::string id);
virtual void initThermoXML(XML_Node& eosdata, std::string id);
virtual void initThermo();
virtual void setParametersFromXML(const XML_Node& eosdata);
@ -153,15 +155,32 @@ namespace Cantera {
*/
ThermoPhase *m_tp;
/**
* Molecular Weight of the species
*/
doublereal m_mw;
/**
* Species index in the thermophase corresponding to this species.
*/
int m_spindex;
/**
* Molecular Weight of the species
* Pointer to the species thermodynamic property manager.
* This is a copy of the pointer in the ThermoPhase object.
* Note, this object doesn't own the pointer.
* If the SpeciesThermo ThermoPhase object doesn't know
* or doesn't control the calculation, this will be
* set to zero.
*/
doublereal m_mw;
SpeciesThermo* m_spthermo;
doublereal *m_cp0_R_ptr;
doublereal *m_h0_RT_ptr;
doublereal *m_s0_R_ptr;
doublereal *m_g0_RT_ptr;
};

948
Cantera/src/thermo/SingleSpeciesTP.cpp
View file

File diff suppressed because it is too large Load diff

1070
Cantera/src/thermo/SingleSpeciesTP.h
View file

File diff suppressed because it is too large Load diff

27
Cantera/src/thermo/VPStandardStateTP.cpp
View file

@ -21,6 +21,7 @@
#include "VPStandardStateTP.h"
using namespace std;
namespace Cantera {
@ -29,7 +30,8 @@ namespace Cantera {
*/
VPStandardStateTP::VPStandardStateTP() :
ThermoPhase(),
m_tlast(-1.0)
m_tlast(-1.0),
m_plast(-1.0)
{
}
@ -44,7 +46,8 @@ namespace Cantera {
*/
VPStandardStateTP::VPStandardStateTP(const VPStandardStateTP &b) :
ThermoPhase(),
m_tlast(-1.0)
m_tlast(-1.0),
m_plast(-1.0)
{
*this = b;
}
@ -67,10 +70,15 @@ namespace Cantera {
* However, we have to handle data that we own.
*/
m_tlast = b.m_tlast;
m_plast = b.m_plast;
m_h0_RT = b.m_h0_RT;
m_cp0_R = b.m_cp0_R;
m_g0_RT = b.m_g0_RT;
m_s0_R = b.m_s0_R;
m_hss_RT = b.m_hss_RT;
m_cpss_R = b.m_cpss_R;
m_gss_RT = b.m_gss_RT;
m_sss_R = b.m_sss_R;
}
return *this;
}
@ -323,6 +331,21 @@ namespace Cantera {
}
}
}
/**
* void _updateStandardStateThermo() (private, const)
*
* This function gets called for every call to functions in this
* class. It checks to see whether the temperature has changed and
* thus the ss thermodynamics functions for all of the species
* must be recalculated.
*/
void VPStandardStateTP::_updateStandardStateThermo() const {
doublereal tnow = temperature();
if (m_tlast != tnow) {
_updateRefStateThermo();
}
}
}

767
Cantera/src/thermo/VPStandardStateTP.h
View file

@ -24,431 +24,473 @@
namespace Cantera {
class XML_Node;
class XML_Node;
/**
* @ingroup thermoprops
*
* This is a filter class for ThermoPhase that implements
* a variable pressure standard state for ThermoPhase objects.
*
* In addition support for the molality unit scale is provided.
*
* Currently, it really is just a shell. The ThermoPhase object
* itself is based around the general concepts of
* VPStandardStateTP. Therefore, there really isn't much going
* on here. However, this may change. The ThermoPhase object
* itself could change. Additionally, this object may revolve
* around the molality unit scale in the near future. We will
* have to see how things fare.
*/
class VPStandardStateTP : public ThermoPhase {
public:
/// Constructor.
VPStandardStateTP();
/// Copy Constructor.
VPStandardStateTP(const VPStandardStateTP &);
/// Assignment operator
VPStandardStateTP& operator=(const VPStandardStateTP &);
/// Destructor.
virtual ~VPStandardStateTP();
/*
* Duplication routine
*/
virtual ThermoPhase *duplMyselfAsThermoPhase();
/**
* @ingroup thermoprops
*
* This is a filter class for ThermoPhase that implements
* a variable pressure standard state for ThermoPhase objects.
*
* In addition support for the molality unit scale is provided.
*
* Currently, it really is just a shell. The ThermoPhase object
* itself is based around the general concepts of
* VPStandardStateTP. Therefore, there really isn't much going
* on here. However, this may change. The ThermoPhase object
* itself could change. Additionally, this object may revolve
* around the molality unit scale in the near future. We will
* have to see how things fare.
*
* @name Utilities
* @{
*/
class VPStandardStateTP : public ThermoPhase {
public:
/// Constructor.
VPStandardStateTP();
/// Copy Constructor.
VPStandardStateTP(const VPStandardStateTP &);
/// Assignment operator
VPStandardStateTP& operator=(const VPStandardStateTP &);
/// Destructor.
virtual ~VPStandardStateTP();
/*
* Duplication routine
*/
virtual ThermoPhase *duplMyselfAsThermoPhase();
/**
*
* @name Utilities
* @{
*/
/**
* Equation of state type flag. The base class returns
* zero. Subclasses should define this to return a unique
* non-zero value. Constants defined for this purpose are
* listed in mix_defs.h.
*/
virtual int eosType() const { return 0; }
/**
* Equation of state type flag. The base class returns
* zero. Subclasses should define this to return a unique
* non-zero value. Constants defined for this purpose are
* listed in mix_defs.h.
*/
virtual int eosType() const { return 0; }
/**
* @}
* @name Molar Thermodynamic Properties of the Solution
* @{
*/
/**
* @}
* @name Molar Thermodynamic Properties of the Solution
* @{
*/
/*
* These are handled by inherited objects. At this level,
* this pass-through routine doesn't add anything to the
* ThermoPhase description.
*/
/*
* These are handled by inherited objects. At this level,
* this pass-through routine doesn't add anything to the
* ThermoPhase description.
*/
/**
* @}
* @name Mechanical Properties
* @{
*/
/**
* @}
* @name Mechanical Properties
* @{
*/
/*
* These are handled by inherited objects. At this level,
* this pass-through routine doesn't add anything to the
* ThermoPhase description.
*/
/*
* These are handled by inherited objects. At this level,
* this pass-through routine doesn't add anything to the
* ThermoPhase description.
*/
/**
* @}
* @name Electric Potential
*
* The phase may be at some non-zero electrical
* potential. These methods set or get the value of the
* electric potential.
* @{
*/
/**
* @}
* @name Electric Potential
*
* The phase may be at some non-zero electrical
* potential. These methods set or get the value of the
* electric potential.
* @{
*/
/*
* These are handled by inherited objects. At this level,
* this pass-through routine doesn't add anything to the
* ThermoPhase description.
*/
/*
* These are handled by inherited objects. At this level,
* this pass-through routine doesn't add anything to the
* ThermoPhase description.
*/
/**
* @}
* @name Activities and Activity Concentrations
*
* The activity \f$a_k\f$ of a species in solution is
* related to the chemical potential by \f[ \mu_k = \mu_k^0(T)
* + \hat R T \log a_k. \f] The quantity \f$\mu_k^0(T)\f$ is
* the chemical potential at unit activity, which depends only
* on temperature.
* @{
*/
/**
* @}
* @name Activities and Activity Concentrations
*
* The activity \f$a_k\f$ of a species in solution is
* related to the chemical potential by \f[ \mu_k = \mu_k^0(T)
* + \hat R T \log a_k. \f] The quantity \f$\mu_k^0(T)\f$ is
* the chemical potential at unit activity, which depends only
* on temperature.
* @{
*/
/**
* Returns the units of the standard and generalized
* concentrations Note they have the same units, as their
* ratio 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.
*
* 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
*/
virtual void getUnitsStandardConc(double *uA, int k = 0,
int sizeUA = 6);
/**
* Returns the units of the standard and generalized
* concentrations Note they have the same units, as their
* ratio 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.
*
* 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
*/
virtual void getUnitsStandardConc(double *uA, int k = 0,
int sizeUA = 6);
//@}
/// @name Partial Molar Properties of the Solution
//@{
//@}
/// @name Partial Molar Properties of the Solution
//@{
/**
* Get the array of non-dimensional species chemical potentials
* These are partial molar Gibbs free energies.
* \f$ \mu_k / \hat R T \f$.
* Units: unitless
*
* We close the loop on this function, here, calling
* getChemPotentials() and then dividing by RT.
*/
virtual void getChemPotentials_RT(doublereal* mu) const;
/**
* Get the array of non-dimensional species chemical potentials
* These are partial molar Gibbs free energies.
* \f$ \mu_k / \hat R T \f$.
* Units: unitless
*
* We close the loop on this function, here, calling
* getChemPotentials() and then dividing by RT.
*/
virtual void getChemPotentials_RT(doublereal* mu) const;
//@}
/// @name Properties of the Standard State of the Species in the Solution
//@{
//@}
/// @name Properties of the Standard State of the Species in the Solution
//@{
/*
* These are handled by inherited objects. At this level,
* this pass-through routine doesn't add anything to the
* ThermoPhase description.
*
* However, we assume these methods exist for inherited objects.
* Therefore, we will bring the error routines up to this object
*/
/*
* These are handled by inherited objects. At this level,
* this pass-through routine doesn't add anything to the
* ThermoPhase description.
*
* However, we assume these methods exist for inherited objects.
* Therefore, we will bring the error routines up to this object
*/
/**
* Get the array of chemical potentials at unit activity.
* These
* are the standard state chemical potentials \f$ \mu^0_k(T,P)
* \f$.. The values are evaluated at the current
* temperature and pressure.
*/
virtual void getStandardChemPotentials(doublereal* mu) const {
err("getStandardChemPotentials");
}
/**
* Get the array of chemical potentials at unit activity.
* These
* are the standard state chemical potentials \f$ \mu^0_k(T,P)
* \f$.. The values are evaluated at the current
* temperature and pressure.
*/
virtual void getStandardChemPotentials(doublereal* mu) const {
err("getStandardChemPotentials");
}
/**
* Get the nondimensional Enthalpy functions for the species
* at their standard states at the current
* <I>T</I> and <I>P</I> of the solution.
*/
virtual void getEnthalpy_RT(doublereal* hrt) const {
err("getEnthalpy_RT");
}
/**
* Get the nondimensional Enthalpy functions for the species
* at their standard states at the current
* <I>T</I> and <I>P</I> of the solution.
*/
virtual void getEnthalpy_RT(doublereal* hrt) const {
err("getEnthalpy_RT");
}
/**
* Get the array of nondimensional Enthalpy functions for the
* standard state species
* at the current <I>T</I> and <I>P</I> of the solution.
*/
virtual void getEntropy_R(doublereal* sr) const {
err("getEntropy_R");
}
/**
* Get the array of nondimensional Enthalpy functions for the
* standard state species
* at the current <I>T</I> and <I>P</I> of the solution.
*/
virtual void getEntropy_R(doublereal* sr) const {
err("getEntropy_R");
}
/**
* Get the nondimensional Gibbs functions for the species
* at their standard states of solution at the current T and P
* of the solution.
*/
virtual void getGibbs_RT(doublereal* grt) const {
err("getGibbs_RT");
}
/**
* Get the nondimensional Gibbs functions for the species
* at their standard states of solution at the current T and P
* of the solution.
*/
virtual void getGibbs_RT(doublereal* grt) const {
err("getGibbs_RT");
}
/**
* Get the nondimensional Gibbs functions for the standard
* state of the species at the current T and P.
*/
virtual void getPureGibbs(doublereal* gpure) const {
err("getPureGibbs");
}
/**
* Get the nondimensional Gibbs functions for the standard
* state of the species at the current T and P.
*/
virtual void getPureGibbs(doublereal* gpure) const {
err("getPureGibbs");
}
/**
* Returns the vector of nondimensional
* internal Energies of the standard state at the current temperature
* and pressure of the solution for each species.
*/
virtual void getIntEnergy_RT(doublereal *urt) const {
err("getIntEnergy_RT");
}
/**
* Returns the vector of nondimensional
* internal Energies of the standard state at the current temperature
* and pressure of the solution for each species.
*/
virtual void getIntEnergy_RT(doublereal *urt) const {
err("getIntEnergy_RT");
}
/**
* Get the nondimensional Heat Capacities at constant
* pressure for the standard state of the species
* at the current T and P.
*/
virtual void getCp_R(doublereal* cpr) const {
err("getCp_R");
}
/**
* Get the nondimensional Heat Capacities at constant
* pressure for the standard state of the species
* at the current T and P.
*/
virtual void getCp_R(doublereal* cpr) const {
err("getCp_R");
}
/**
* Get the molar volumes of each species in their standard
* states at the current
* <I>T</I> and <I>P</I> of the solution.
* units = m^3 / kmol
*/
virtual void getStandardVolumes(doublereal *vol) const {
err("getStandardVolumes");
}
/**
* Get the molar volumes of each species in their standard
* states at the current
* <I>T</I> and <I>P</I> of the solution.
* units = m^3 / kmol
*/
virtual void getStandardVolumes(doublereal *vol) const {
err("getStandardVolumes");
}
//@}
/// @name Thermodynamic Values for the Species Reference States --------------------
//@{
//@}
/// @name Thermodynamic Values for the Species Reference States --------------------
//@{
/**
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*/
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
/**
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*/
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
/**
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*/
virtual void getGibbs_RT_ref(doublereal *grt) const;
/**
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*/
virtual void getGibbs_RT_ref(doublereal *grt) const;
/**
* Returns the vector of the
* gibbs function of the reference state at the current temperature
* of the solution and the reference pressure for the species.
* units = J/kmol
*/
virtual void getGibbs_ref(doublereal *g) const;
/**
* Returns the vector of the
* gibbs function of the reference state at the current temperature
* of the solution and the reference pressure for the species.
* units = J/kmol
*/
virtual void getGibbs_ref(doublereal *g) const;
/**
* Returns the vector of nondimensional
* entropies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*/
virtual void getEntropy_R_ref(doublereal *er) const;
/**
* Returns the vector of nondimensional
* entropies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*/
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 the species.
*/
virtual void getCp_R_ref(doublereal *cprt) 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 the species.
*/
virtual void getCp_R_ref(doublereal *cprt) const;
///////////////////////////////////////////////////////
//
// The methods below are not virtual, and should not
// be overloaded.
//
//////////////////////////////////////////////////////
///////////////////////////////////////////////////////
//
// The methods below are not virtual, and should not
// be overloaded.
//
//////////////////////////////////////////////////////
/**
* @name Specific Properties
* @{
*/
/**
* @name Specific Properties
* @{
*/
/**
* @name Setting the State
*
* These methods set all or part of the thermodynamic
* state.
* @{
*/
/**
* @name Setting the State
*
* These methods set all or part of the thermodynamic
* state.
* @{
*/
//@}
//@}
/**
* @name Chemical Equilibrium
* Chemical equilibrium.
* @{
*/
/**
* @name Chemical Equilibrium
* Chemical equilibrium.
* @{
*/
//@}
//@}
/**
* Set equation of state parameter values from XML
* entries. This method is called by function importPhase in
* file importCTML.cpp when processing a phase definition in
* an input file. It should be overloaded in subclasses to set
* any parameters that are specific to that particular phase
* model.
*
* @param eosdata An XML_Node object corresponding to
* the "thermo" entry for this phase in the input file.
*/
virtual void setParametersFromXML(const XML_Node& eosdata) {}
/**
* Set equation of state parameter values from XML
* entries. This method is called by function importPhase in
* file importCTML.cpp when processing a phase definition in
* an input file. It should be overloaded in subclasses to set
* any parameters that are specific to that particular phase
* model.
*
* @param eosdata An XML_Node object corresponding to
* the "thermo" entry for this phase in the input file.
*/
virtual void setParametersFromXML(const XML_Node& eosdata) {}
//---------------------------------------------------------
/// @name Critical state properties.
/// These methods are only implemented by some subclasses.
//---------------------------------------------------------
/// @name Critical state properties.
/// These methods are only implemented by some subclasses.
//@{
//@{
//@}
//@}
/// @name Saturation properties.
/// These methods are only implemented by subclasses that
/// implement full liquid-vapor equations of state.
///
/// @name Saturation properties.
/// These methods are only implemented by subclasses that
/// implement full liquid-vapor equations of state.
///
//@}
//@}
/// The following methods are used in the process of constructing
/// the phase and setting its parameters from a specification in an
/// input file. They are not normally used in application programs.
/// To see how they are used, see files importCTML.cpp and
/// ThermoFactory.cpp.
/// The following methods are used in the process of constructing
/// the phase and setting its parameters from a specification in an
/// input file. They are not normally used in application programs.
/// To see how they are used, see files importCTML.cpp and
/// ThermoFactory.cpp.
/**
* @internal 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
*/
virtual void initThermo();
/**
* @internal 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
*/
virtual void initThermo();
/**
* 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 initThermoXML(XML_Node& phaseNode, string id);
/**
* 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 initThermoXML(XML_Node& phaseNode, std::string id);
private:
void initLengths();
private:
void initLengths();
protected:
/*
* The last temperature at which the reference thermodynamic
* properties were calculated at.
*/
mutable doublereal m_tlast;
/**
* Vector containing the species reference enthalpies at T = m_tlast
*/
mutable vector_fp m_h0_RT;
protected:
/*
* The last temperature at which the reference thermodynamic
* properties were calculated at.
*/
mutable doublereal m_tlast;
/*
* The last pressure at which the Standard State thermodynamic
* properties were calculated at.
*/
mutable doublereal m_plast;
/**
* Vector containing the species reference enthalpies at T = m_tlast
* and P = p_ref.
*/
mutable vector_fp m_h0_RT;
/**
* Vector containing the species reference constant pressure
* heat capacities at T = m_tlast
*/
mutable vector_fp m_cp0_R;
/**
* Vector containing the species reference constant pressure
* heat capacities at T = m_tlast and P = p_ref.
*/
mutable vector_fp m_cp0_R;
/**
* Vector containing the species reference Gibbs functions
* at T = m_tlast
*/
mutable vector_fp m_g0_RT;
/**
* Vector containing the species reference Gibbs functions
* at T = m_tlast and P = p_ref.
*/
mutable vector_fp m_g0_RT;
/**
* Vector containing the species reference entropies
* at T = m_tlast and P = p_ref.
*/
mutable vector_fp m_s0_R;
/**
* Vector containing the species Standard State enthalpies at T = m_tlast
* and P = m_plast.
*/
mutable vector_fp m_hss_RT;
/**
* Vector containing the species Standard State constant pressure
* heat capacities at T = m_tlast and P = m_plast.
*/
mutable vector_fp m_cpss_R;
/**
* Vector containing the species Standard State Gibbs functions
* at T = m_tlast and P = m_plast.
*/
mutable vector_fp m_gss_RT;
/**
* Vector containing the species Standard State entropies
* at T = m_tlast and P = m_plast.
*/
mutable vector_fp m_sss_R;
/**
* Vector containing the species reference entropies
* at T = m_tlast
*/
mutable vector_fp m_s0_R;
private:
private:
/**
* VPStandardStateTP has its own err routine
*
*/
doublereal err(string msg) const;
/**
* VPStandardStateTP has its own err routine
*
*/
doublereal err(std::string msg) const;
/**
* This function gets called for every call to functions in this
* class. It checks to see whether the temperature has changed and
* thus the reference thermodynamics functions for all of the species
* must be recalculated.
* If the temperature has changed, the species thermo manager is called
* to recalculate G, Cp, H, and S at the current temperature.
*/
void _updateRefStateThermo() const;
/**
* void _updateStandardStateThermo() (private, const)
*
* This function gets called for every call to functions in this
* class. It checks to see whether the temperature has changed and
* thus the ss thermodynamics functions for all of the species
* must be recalculated.
*/
void _updateStandardStateThermo() const;
/**
* This function gets called for every call to functions in this
* class. It checks to see whether the temperature has changed and
* thus the reference thermodynamics functions for all of the species
* must be recalculated.
* If the temperature has changed, the species thermo manager is called
* to recalculate G, Cp, H, and S at the current temperature.
*/
void _updateRefStateThermo() const;
};
}
}
#endif
@ -456,3 +498,4 @@ namespace Cantera {

23
Cantera/src/thermo/WaterPDSS.cpp
View file

@ -35,11 +35,12 @@ namespace Cantera {
m_allowGasPhase(false)
{
constructPDSS(tp, spindex);
m_spthermo = 0;
}
WaterPDSS::WaterPDSS(ThermoPhase *tp, int spindex,
string inputFile, string id) :
std::string inputFile, std::string id) :
PDSS(tp, spindex),
m_sub(0),
m_iState(-1),
@ -50,10 +51,11 @@ namespace Cantera {
m_allowGasPhase(false)
{
constructPDSSFile(tp, spindex, inputFile, id);
m_spthermo = 0;
}
WaterPDSS::WaterPDSS(ThermoPhase *tp, int spindex,
XML_Node& phaseRoot, string id) :
XML_Node& phaseRoot, std::string id) :
PDSS(tp, spindex),
m_sub(0),
m_iState(-1),
@ -64,6 +66,7 @@ namespace Cantera {
m_allowGasPhase(false)
{
constructPDSSXML(tp, spindex, phaseRoot, id) ;
m_spthermo = 0;
}
@ -91,8 +94,12 @@ namespace Cantera {
*/
WaterPDSS& WaterPDSS::operator=(const WaterPDSS&b) {
if (&b == this) return *this;
m_sub->operator=(*(b.m_sub));
/*
* Call the base class operator
*/
PDSS::operator=(b);
m_sub->operator=(*(b.m_sub));
m_verbose = b.m_verbose;
m_allowGasPhase = b.m_allowGasPhase;
return *this;
@ -123,7 +130,7 @@ namespace Cantera {
* phase element will be used.
*/
void WaterPDSS::constructPDSSXML(ThermoPhase *tp, int spindex,
XML_Node& phaseNode, string id) {
XML_Node& phaseNode, std::string id) {
initThermo();
}
@ -144,14 +151,14 @@ namespace Cantera {
* phase element will be used.
*/
void WaterPDSS::constructPDSSFile(ThermoPhase *tp, int spindex,
string inputFile, string id) {
std::string inputFile, std::string id) {
if (inputFile.size() == 0) {
throw CanteraError("WaterTp::initThermo",
"input file is null");
}
string path = findInputFile(inputFile);
ifstream fin(path.c_str());
std::string path = findInputFile(inputFile);
std::ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("WaterPDSS::initThermo","could not open "
+path+" for reading.");
@ -174,7 +181,7 @@ namespace Cantera {
}
void WaterPDSS::
initThermoXML(XML_Node& phaseNode, string id) {
initThermoXML(XML_Node& phaseNode, std::string id) {
initThermo();
}

10
Cantera/src/thermo/WaterPDSS.h
View file

@ -68,9 +68,9 @@ namespace Cantera {
WaterPDSS(const WaterPDSS &b);
WaterPDSS& operator=(const WaterPDSS&b);
WaterPDSS(ThermoPhase *tp, int spindex,
string inputFile, string id = "");
std::string inputFile, std::string id = "");
WaterPDSS(ThermoPhase *tp, int spindex,
XML_Node& phaseRef, string id = "");
XML_Node& phaseRef, std::string id = "");
virtual ~WaterPDSS();
/**
@ -142,10 +142,10 @@ namespace Cantera {
virtual void constructPDSS(ThermoPhase *tp, int spindex);
virtual void constructPDSSFile(ThermoPhase *tp, int spindex,
string inputFile, string id);
std::string inputFile, std::string id);
virtual void constructPDSSXML(ThermoPhase *tp, int spindex,
XML_Node& phaseNode, string id);
virtual void initThermoXML(XML_Node& eosdata, string id);
XML_Node& phaseNode, std::string id);
virtual void initThermoXML(XML_Node& eosdata, std::string id);
virtual void initThermo();
virtual void setParametersFromXML(const XML_Node& eosdata);
WaterPropsIAPWS *getWater() const {

14
Cantera/src/thermo/WaterTP.cpp
View file

@ -35,7 +35,7 @@ namespace Cantera {
}
WaterTP::WaterTP(string inputFile, string id) :
WaterTP::WaterTP(std::string inputFile, std::string id) :
ThermoPhase(),
m_sub(0),
m_subflag(0),
@ -49,7 +49,7 @@ namespace Cantera {
}
WaterTP::WaterTP(XML_Node& phaseRoot, string id) :
WaterTP::WaterTP(XML_Node& phaseRoot, std::string id) :
ThermoPhase(),
m_sub(0),
m_subflag(0),
@ -129,7 +129,7 @@ namespace Cantera {
* phase. If none is given, the first XML
* phase element will be used.
*/
void WaterTP::constructPhaseXML(XML_Node& phaseNode, string id) {
void WaterTP::constructPhaseXML(XML_Node& phaseNode, std::string id) {
/*
* Call the Cantera importPhase() function. This will import
@ -162,14 +162,14 @@ namespace Cantera {
* phase. If none is given, the first XML
* phase element will be used.
*/
void WaterTP::constructPhaseFile(string inputFile, string id) {
void WaterTP::constructPhaseFile(std::string inputFile, std::string id) {
if (inputFile.size() == 0) {
throw CanteraError("WaterTp::initThermo",
"input file is null");
}
string path = findInputFile(inputFile);
ifstream fin(path.c_str());
std::string path = findInputFile(inputFile);
std::ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("WaterTP::initThermo","could not open "
+path+" for reading.");
@ -202,7 +202,7 @@ namespace Cantera {
}
void WaterTP::
initThermoXML(XML_Node& phaseNode, string id) {
initThermoXML(XML_Node& phaseNode, std::string id) {
if (m_sub) delete m_sub;
m_sub = new WaterPropsIAPWS();
if (m_sub == 0) {

10
Cantera/src/thermo/WaterTP.h
View file

@ -65,8 +65,8 @@ namespace Cantera {
WaterTP();
WaterTP(const WaterTP &b);
WaterTP& operator=(const WaterTP&b);
WaterTP(string inputFile, string id = "");
WaterTP(XML_Node& phaseRef, string id = "");
WaterTP(std::string inputFile, std::string id = "");
WaterTP(XML_Node& phaseRef, std::string id = "");
virtual ~WaterTP();
ThermoPhase *duplMyselfAsThermoPhase();
@ -143,11 +143,11 @@ namespace Cantera {
virtual void setTemperature(double temp);
virtual void constructPhase();
virtual void constructPhaseFile(string inputFile, string id);
virtual void constructPhaseXML(XML_Node& phaseNode, string id);
virtual void constructPhaseFile(std::string inputFile, std::string id);
virtual void constructPhaseXML(XML_Node& phaseNode, std::string id);
virtual void initThermoXML(XML_Node& eosdata, string id);
virtual void initThermoXML(XML_Node& eosdata, std::string id);
virtual void initThermo();
virtual void setParametersFromXML(const XML_Node& eosdata);