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Use the "charge" member function consistently to access species charges

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Eliminated local alias to array of charges in some functions. Inlined the
"charge" function to mitigate any performance impact. Fixes a number of shadowed
variable warnings.
This commit is contained in:
Ray Speth 2013-02-14 01:03:09 +00:00
parent 1a0b59efd4
commit 8a17523715
7 changed files with 238 additions and 264 deletions
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4
include/cantera/thermo/Phase.h
View file

@ -501,7 +501,9 @@ public:
//! Dimensionless electrical charge of a single molecule of species k
//! The charge is normalized by the the magnitude of the electron charge
//! @param k species index
doublereal charge(size_t k) const;
doublereal charge(size_t k) const {
return m_speciesCharge[k];
}
//! Charge density [C/m^3].
doublereal chargeDensity() const;

420
src/thermo/HMWSoln.cpp
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File diff suppressed because it is too large Load diff

58
src/thermo/HMWSoln_input.cpp
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@ -60,7 +60,6 @@ void HMWSoln::readXMLBinarySalt(XML_Node& BinSalt)
throw CanteraError("HMWSoln::readXMLBinarySalt",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
string stemp;
size_t nParamsFound, i;
vector_fp vParams;
@ -81,7 +80,7 @@ void HMWSoln::readXMLBinarySalt(XML_Node& BinSalt)
return;
}
string ispName = speciesName(iSpecies);
if (charge[iSpecies] <= 0) {
if (charge(iSpecies) <= 0) {
throw CanteraError("HMWSoln::readXMLBinarySalt", "cation charge problem");
}
size_t jSpecies = speciesIndex(jName);
@ -89,7 +88,7 @@ void HMWSoln::readXMLBinarySalt(XML_Node& BinSalt)
return;
}
string jspName = speciesName(jSpecies);
if (charge[jSpecies] >= 0) {
if (charge(jSpecies) >= 0) {
throw CanteraError("HMWSoln::readXMLBinarySalt", "anion charge problem");
}
@ -263,7 +262,6 @@ void HMWSoln::readXMLThetaAnion(XML_Node& BinSalt)
throw CanteraError("HMWSoln::readXMLThetaAnion",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
string stemp;
string ispName = BinSalt.attrib("anion1");
if (ispName == "") {
@ -281,14 +279,14 @@ void HMWSoln::readXMLThetaAnion(XML_Node& BinSalt)
if (iSpecies == npos) {
return;
}
if (charge[iSpecies] >= 0) {
if (charge(iSpecies) >= 0) {
throw CanteraError("HMWSoln::readXMLThetaAnion", "anion1 charge problem");
}
size_t jSpecies = speciesIndex(jspName);
if (jSpecies == npos) {
return;
}
if (charge[jSpecies] >= 0) {
if (charge(jSpecies) >= 0) {
throw CanteraError("HMWSoln::readXMLThetaAnion", "anion2 charge problem");
}
@ -345,7 +343,6 @@ void HMWSoln::readXMLThetaCation(XML_Node& BinSalt)
throw CanteraError("HMWSoln::readXMLThetaCation",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
string stemp;
string ispName = BinSalt.attrib("cation1");
if (ispName == "") {
@ -363,14 +360,14 @@ void HMWSoln::readXMLThetaCation(XML_Node& BinSalt)
if (iSpecies == npos) {
return;
}
if (charge[iSpecies] <= 0) {
if (charge(iSpecies) <= 0) {
throw CanteraError("HMWSoln::readXMLThetaCation", "cation1 charge problem");
}
size_t jSpecies = speciesIndex(jspName);
if (jSpecies == npos) {
return;
}
if (charge[jSpecies] <= 0) {
if (charge(jSpecies) <= 0) {
throw CanteraError("HMWSoln::readXMLThetaCation", "cation2 charge problem");
}
@ -425,7 +422,6 @@ void HMWSoln::readXMLPsiCommonCation(XML_Node& BinSalt)
throw CanteraError("HMWSoln::readXMLPsiCommonCation",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
string stemp;
vector_fp vParams;
size_t nParamsFound = 0;
@ -449,7 +445,7 @@ void HMWSoln::readXMLPsiCommonCation(XML_Node& BinSalt)
if (kSpecies == npos) {
return;
}
if (charge[kSpecies] <= 0) {
if (charge(kSpecies) <= 0) {
throw CanteraError("HMWSoln::readXMLPsiCommonCation",
"cation charge problem");
}
@ -457,7 +453,7 @@ void HMWSoln::readXMLPsiCommonCation(XML_Node& BinSalt)
if (iSpecies == npos) {
return;
}
if (charge[iSpecies] >= 0) {
if (charge(iSpecies) >= 0) {
throw CanteraError("HMWSoln::readXMLPsiCommonCation",
"anion1 charge problem");
}
@ -465,7 +461,7 @@ void HMWSoln::readXMLPsiCommonCation(XML_Node& BinSalt)
if (jSpecies == npos) {
return;
}
if (charge[jSpecies] >= 0) {
if (charge(jSpecies) >= 0) {
throw CanteraError("HMWSoln::readXMLPsiCommonCation",
"anion2 charge problem");
}
@ -566,7 +562,6 @@ void HMWSoln::readXMLPsiCommonAnion(XML_Node& BinSalt)
throw CanteraError("HMWSoln::readXMLPsiCommonAnion",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
string stemp;
vector_fp vParams;
size_t nParamsFound = 0;
@ -590,14 +585,14 @@ void HMWSoln::readXMLPsiCommonAnion(XML_Node& BinSalt)
if (kSpecies == npos) {
return;
}
if (charge[kSpecies] >= 0) {
if (charge(kSpecies) >= 0) {
throw CanteraError("HMWSoln::readXMLPsiCommonAnion", "anion charge problem");
}
size_t iSpecies = speciesIndex(iName);
if (iSpecies == npos) {
return;
}
if (charge[iSpecies] <= 0) {
if (charge(iSpecies) <= 0) {
throw CanteraError("HMWSoln::readXMLPsiCommonAnion",
"cation1 charge problem");
}
@ -605,7 +600,7 @@ void HMWSoln::readXMLPsiCommonAnion(XML_Node& BinSalt)
if (jSpecies == npos) {
return;
}
if (charge[jSpecies] <= 0) {
if (charge(jSpecies) <= 0) {
throw CanteraError("HMWSoln::readXMLPsiCommonAnion",
"cation2 charge problem");
}
@ -710,7 +705,6 @@ void HMWSoln::readXMLLambdaNeutral(XML_Node& BinSalt)
throw CanteraError("HMWSoln::readXMLLanbdaNeutral",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
string stemp;
string iName = BinSalt.attrib("species1");
if (iName == "") {
@ -728,7 +722,7 @@ void HMWSoln::readXMLLambdaNeutral(XML_Node& BinSalt)
if (iSpecies == npos) {
return;
}
if (charge[iSpecies] != 0) {
if (charge(iSpecies) != 0) {
throw CanteraError("HMWSoln::readXMLLambdaNeutral",
"neutral charge problem");
}
@ -791,7 +785,6 @@ void HMWSoln::readXMLMunnnNeutral(XML_Node& BinSalt)
throw CanteraError("HMWSoln::readXMLMunnnNeutral",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
string stemp;
string iName = BinSalt.attrib("species1");
if (iName == "") {
@ -806,7 +799,7 @@ void HMWSoln::readXMLMunnnNeutral(XML_Node& BinSalt)
if (iSpecies == npos) {
return;
}
if (charge[iSpecies] != 0) {
if (charge(iSpecies) != 0) {
throw CanteraError("HMWSoln::readXMLMunnnNeutral",
"neutral charge problem");
}
@ -859,7 +852,6 @@ void HMWSoln::readXMLZetaCation(const XML_Node& BinSalt)
throw CanteraError("HMWSoln::readXMLZetaCation",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
string stemp;
vector_fp vParams;
size_t nParamsFound = 0;
@ -886,7 +878,7 @@ void HMWSoln::readXMLZetaCation(const XML_Node& BinSalt)
if (iSpecies == npos) {
return;
}
if (charge[iSpecies] != 0.0) {
if (charge(iSpecies) != 0.0) {
throw CanteraError("HMWSoln::readXMLZetaCation", "neutral charge problem");
}
@ -894,7 +886,7 @@ void HMWSoln::readXMLZetaCation(const XML_Node& BinSalt)
if (jSpecies == npos) {
return;
}
if (charge[jSpecies] <= 0.0) {
if (charge(jSpecies) <= 0.0) {
throw CanteraError("HMWSoln::readXLZetaCation", "cation1 charge problem");
}
@ -902,7 +894,7 @@ void HMWSoln::readXMLZetaCation(const XML_Node& BinSalt)
if (kSpecies == npos) {
return;
}
if (charge[kSpecies] >= 0.0) {
if (charge(kSpecies) >= 0.0) {
throw CanteraError("HMWSoln::readXMLZetaCation", "anion1 charge problem");
}
@ -1391,7 +1383,7 @@ initThermoXML(XML_Node& phaseNode, const std::string& id)
* regular charge.
*/
for (size_t k = 0; k < m_kk; k++) {
m_speciesCharge_Stoich[k] = m_speciesCharge[k];
m_speciesCharge_Stoich[k] = charge(k);
}
/*
@ -1555,9 +1547,9 @@ initThermoXML(XML_Node& phaseNode, const std::string& id)
* a charge species, a nonpolar neutral, or the solvent.
*/
for (size_t k = 0; k < m_kk; k++) {
if (fabs(m_speciesCharge[k]) > 0.0001) {
if (fabs(charge(k)) > 0.0001) {
m_electrolyteSpeciesType[k] = cEST_chargedSpecies;
if (fabs(m_speciesCharge_Stoich[k] - m_speciesCharge[k])
if (fabs(m_speciesCharge_Stoich[k] - charge(k))
> 0.0001) {
m_electrolyteSpeciesType[k] = cEST_weakAcidAssociated;
}
@ -1632,8 +1624,8 @@ initThermoXML(XML_Node& phaseNode, const std::string& id)
size_t kMaxC = npos;
double MaxC = 0.0;
for (size_t k = 0; k < m_kk; k++) {
sum += mf[k] * m_speciesCharge[k];
if (fabs(mf[k] * m_speciesCharge[k]) > MaxC) {
sum += mf[k] * charge(k);
if (fabs(mf[k] * charge(k)) > MaxC) {
kMaxC = k;
}
}
@ -1671,9 +1663,9 @@ initThermoXML(XML_Node& phaseNode, const std::string& id)
}
if (notDone) {
if (kMaxC != npos) {
if (mf[kMaxC] > (1.1 * sum / m_speciesCharge[kMaxC])) {
mf[kMaxC] -= sum / m_speciesCharge[kMaxC];
mf[0] += sum / m_speciesCharge[kMaxC];
if (mf[kMaxC] > (1.1 * sum / charge(kMaxC))) {
mf[kMaxC] -= sum / charge(kMaxC);
mf[0] += sum / charge(kMaxC);
} else {
mf[kMaxC] *= 0.5;
mf[0] += mf[kMaxC];

5
src/thermo/MargulesVPSSTP.cpp
View file

@ -770,7 +770,6 @@ void MargulesVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
string stemp;
size_t nParamsFound;
vector_fp vParams;
@ -791,7 +790,7 @@ void MargulesVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
return;
}
string ispName = speciesName(iSpecies);
if (charge[iSpecies] != 0) {
if (charge(iSpecies) != 0) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies", "speciesA charge problem");
}
size_t jSpecies = speciesIndex(jName);
@ -799,7 +798,7 @@ void MargulesVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
return;
}
string jspName = speciesName(jSpecies);
if (charge[jSpecies] != 0) {
if (charge(jSpecies) != 0) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies", "speciesB charge problem");
}

5
src/thermo/MixedSolventElectrolyte.cpp
View file

@ -773,7 +773,6 @@ void MixedSolventElectrolyte::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
string stemp;
size_t nParamsFound;
vector_fp vParams;
@ -794,7 +793,7 @@ void MixedSolventElectrolyte::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
return;
}
string ispName = speciesName(iSpecies);
if (charge[iSpecies] != 0) {
if (charge(iSpecies) != 0) {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies", "speciesA charge problem");
}
size_t jSpecies = speciesIndex(jName);
@ -802,7 +801,7 @@ void MixedSolventElectrolyte::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
return;
}
string jspName = speciesName(jSpecies);
if (charge[jSpecies] != 0) {
if (charge(jSpecies) != 0) {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies", "speciesB charge problem");
}

5
src/thermo/Phase.cpp
View file

@ -609,11 +609,6 @@ doublereal Phase::molarVolume() const
return 1.0/molarDensity();
}
doublereal Phase::charge(size_t k) const
{
return m_speciesCharge[k];
}
doublereal Phase::chargeDensity() const
{
size_t kk = nSpecies();

5
src/thermo/RedlichKisterVPSSTP.cpp
View file

@ -701,7 +701,6 @@ void RedlichKisterVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies",
"Incorrect name for processing this routine: " + xname);
}
double* charge = DATA_PTR(m_speciesCharge);
std::string stemp;
size_t Npoly = 0;
vector_fp hParams, sParams, vParams;
@ -723,7 +722,7 @@ void RedlichKisterVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
return;
}
string ispName = speciesName(iSpecies);
if (charge[iSpecies] != 0) {
if (charge(iSpecies) != 0) {
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies", "speciesA charge problem");
}
size_t jSpecies = speciesIndex(jName);
@ -731,7 +730,7 @@ void RedlichKisterVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
return;
}
std::string jspName = speciesName(jSpecies);
if (charge[jSpecies] != 0) {
if (charge(jSpecies) != 0) {
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies", "speciesB charge problem");
}
/*