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[Thermo] Whitespace cleanup in MaskellSolidSolnPhase

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This commit is contained in:
Ray Speth 2015-02-20 00:11:30 +00:00
parent d7cbb30086
commit b4492cb8a3
2 changed files with 42 additions and 49 deletions
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10
include/cantera/thermo/MaskellSolidSolnPhase.h
View file

@ -1,7 +1,7 @@
/**
* @file MaskellSolidSolnPhase.h Header file for a solid solution model
* following Maskell, Shaw, and Tye. Electrochimica Acta 1982
*
*
* This class inherits from the Cantera class ThermoPhase and implements a
* non-ideal solid solution model with incompressible thermodynamics.
*/
@ -295,19 +295,19 @@ private:
void _updateThermo() const;
//! Vector containing the species reference enthalpies at T = m_tlast
mutable vector_fp m_h0_RT;
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;
mutable vector_fp m_cp0_R;
//! Vector containing the species reference Gibbs functions at T = m_tlast
mutable vector_fp m_g0_RT;
mutable vector_fp m_g0_RT;
//! Vector containing the species reference entropies at T = m_tlast
mutable vector_fp m_s0_R;
mutable vector_fp m_s0_R;
//! Value of the enthalpy change on mixing due to protons changing from type B to type A configurations.
doublereal h_mixing;

81
src/thermo/MaskellSolidSolnPhase.cpp
View file

@ -63,9 +63,8 @@ ThermoPhase* MaskellSolidSolnPhase::duplMyselfAsThermoPhase() const
void MaskellSolidSolnPhase::getActivityConcentrations(doublereal* c) const
{
getActivityCoefficients(c);
for(unsigned sp=0; sp < m_kk; ++sp)
{
c[sp] *= moleFraction(sp);
for (size_t sp = 0; sp < m_kk; ++sp) {
c[sp] *= moleFraction(sp);
}
}
@ -117,7 +116,7 @@ void MaskellSolidSolnPhase::setDensity(const doublereal rho)
void MaskellSolidSolnPhase::calcDensity()
{
const vector_fp & vbar = getStandardVolumes();
const vector_fp& vbar = getStandardVolumes();
vector_fp moleFracs(m_kk);
Phase::getMoleFractions(&moleFracs[0]);
@ -148,17 +147,17 @@ void MaskellSolidSolnPhase::getActivityCoefficients(doublereal* ac) const
_updateThermo();
static const int cacheId = m_cache.getId();
CachedArray cached = m_cache.getArray(cacheId);
if( !cached.validate(temperature(), pressure(), stateMFNumber()) ) {
cached.value.resize(2);
if (!cached.validate(temperature(), pressure(), stateMFNumber())) {
cached.value.resize(2);
const doublereal r = moleFraction(product_species_index);
const doublereal pval = p(r);
const doublereal rfm = r * fm(r);
const doublereal A = (std::pow(1 - rfm, pval) * std::pow(rfm, pval) * std::pow(r - rfm, 1 - pval)) /
(std::pow(1 - r - rfm, 1 + pval) * (1 - r));
const doublereal B = pval * h_mixing / (GasConstant * temperature());
cached.value[product_species_index] = A * std::exp(B);
cached.value[reactant_species_index] = 1 / (A * r * (1-r) ) * std::exp(-B);
const doublereal r = moleFraction(product_species_index);
const doublereal pval = p(r);
const doublereal rfm = r * fm(r);
const doublereal A = (std::pow(1 - rfm, pval) * std::pow(rfm, pval) * std::pow(r - rfm, 1 - pval)) /
(std::pow(1 - r - rfm, 1 + pval) * (1 - r));
const doublereal B = pval * h_mixing / (GasConstant * temperature());
cached.value[product_species_index] = A * std::exp(B);
cached.value[reactant_species_index] = 1 / (A * r * (1-r) ) * std::exp(-B);
}
std::copy(cached.value.begin(), cached.value.end(), ac);
}
@ -180,12 +179,11 @@ void MaskellSolidSolnPhase::getChemPotentials(doublereal* mu) const
void MaskellSolidSolnPhase::getChemPotentials_RT(doublereal* mu) const
{
const doublereal invRT = 1.0 / (GasConstant * temperature());
getChemPotentials(mu);
for(unsigned sp=0; sp < m_kk; ++sp)
{
mu[sp] *= invRT;
}
const doublereal invRT = 1.0 / (GasConstant * temperature());
getChemPotentials(mu);
for (size_t sp=0; sp < m_kk; ++sp) {
mu[sp] *= invRT;
}
}
/********************************************************************
@ -194,38 +192,37 @@ void MaskellSolidSolnPhase::getChemPotentials_RT(doublereal* mu) const
void MaskellSolidSolnPhase::getPartialMolarEnthalpies(doublereal* hbar) const
{
throw CanteraError("MaskellSolidSolnPhase::getPartialMolarEnthalpies()", "Not yet implemented.");
throw CanteraError("MaskellSolidSolnPhase::getPartialMolarEnthalpies()", "Not yet implemented.");
}
void MaskellSolidSolnPhase::getPartialMolarEntropies(doublereal* sbar) const
{
throw CanteraError("MaskellSolidSolnPhase::getPartialMolarEntropies()", "Not yet implemented.");
throw CanteraError("MaskellSolidSolnPhase::getPartialMolarEntropies()", "Not yet implemented.");
}
void MaskellSolidSolnPhase::getPartialMolarCp(doublereal* cpbar) const
{
throw CanteraError("MaskellSolidSolnPhase::getPartialMolarCp()", "Not yet implemented.");
throw CanteraError("MaskellSolidSolnPhase::getPartialMolarCp()", "Not yet implemented.");
}
void MaskellSolidSolnPhase::getPartialMolarVolumes(doublereal* vbar) const
{
getStandardVolumes(vbar);
getStandardVolumes(vbar);
}
void MaskellSolidSolnPhase::getPureGibbs(doublereal* gpure) const
{
_updateThermo();
const doublereal RT = GasConstant * temperature();
for(unsigned sp=0; sp < m_kk; ++sp)
{
for (size_t sp=0; sp < m_kk; ++sp) {
gpure[sp] = RT * m_g0_RT[sp];
}
}
void MaskellSolidSolnPhase::getStandardChemPotentials(doublereal* mu) const
{
// What is the difference between this and getPureGibbs? IdealSolidSolnPhase gives the same for both
getPureGibbs(mu);
// What is the difference between this and getPureGibbs? IdealSolidSolnPhase gives the same for both
getPureGibbs(mu);
}
/*********************************************************************
@ -263,19 +260,16 @@ void MaskellSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string
if (thNode.hasChild("product_species")) {
std::string product_species_name = thNode.child("product_species").value();
product_species_index = speciesIndex(product_species_name);
if( product_species_index == static_cast<int>(npos) )
{
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Species " + product_species_name + " not found.");
if (product_species_index == static_cast<int>(npos)) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Species " + product_species_name + " not found.");
}
if( product_species_index == 0 )
{
reactant_species_index = 1;
if (product_species_index == 0) {
reactant_species_index = 1;
} else {
reactant_species_index = 0;
reactant_species_index = 0;
}
}
} else {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Unspecified thermo model");
@ -284,7 +278,7 @@ void MaskellSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string
// Confirm that the phase only contains 2 species
if (m_kk != 2) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"MaskellSolidSolution model requires exactly 2 species.");
}
@ -304,8 +298,7 @@ void MaskellSolidSolnPhase::_updateThermo() const
* Update the thermodynamic functions of the reference state.
*/
doublereal tnow = temperature();
if( !cached.validate(tnow) )
{
if (!cached.validate(tnow)) {
m_spthermo->update(tnow, DATA_PTR(m_cp0_R), DATA_PTR(m_h0_RT),
DATA_PTR(m_s0_R));
for (size_t k = 0; k < m_kk; k++) {
@ -316,18 +309,18 @@ void MaskellSolidSolnPhase::_updateThermo() const
doublereal MaskellSolidSolnPhase::s() const
{
return 1 + std::exp(h_mixing / (GasConstant * temperature()));
return 1 + std::exp(h_mixing / (GasConstant * temperature()));
}
doublereal MaskellSolidSolnPhase::fm(const doublereal r) const
{
return (1 - std::sqrt(1 - 4*r*(1-r)/s())) / (2*r);
return (1 - std::sqrt(1 - 4*r*(1-r)/s())) / (2*r);
}
doublereal MaskellSolidSolnPhase::p(const doublereal r) const
{
const doublereal sval = s();
return (1 - 2*r) / std::sqrt(sval*sval - 4 * sval * r + 4 * sval * r * r);
const doublereal sval = s();
return (1 - 2*r) / std::sqrt(sval*sval - 4 * sval * r + 4 * sval * r * r);
}
} // end namespace Cantera