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HMWSoln::s_update_lnMolalityActCoeff() performance improvement.

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Only do the expensive update if state has changed.
This commit is contained in:
Victor Brunini 2014-03-13 18:35:00 +00:00
parent e62ce054ce
commit 48ec4dc65c
2 changed files with 52 additions and 0 deletions
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6
include/cantera/thermo/HMWSoln.h
View file

@ -2406,6 +2406,10 @@ private:
mutable double m_last_dA_DebyedP_TP_T;
mutable double m_last_dA_DebyedP_TP_P;
mutable double m_last_P;
mutable double m_last_T;
mutable double m_last_A_Debye;
//! Water standard state calculator
/*!
* derived from the equation of state for water.
@ -3176,6 +3180,8 @@ private:
* natural logarithm of the molality activity coefficients
*/
void s_update_lnMolalityActCoeff() const;
mutable std::vector<doublereal> m_last_cropped_molalities;
bool cropped_molalities_changed() const;
//! This function calculates the temperature derivative of the
//! natural logarithm of the molality activity coefficients.

46
src/thermo/HMWSoln.cpp
View file

@ -42,6 +42,8 @@ HMWSoln::HMWSoln() :
m_last_dA_DebyedP_TP(-1.0),
m_last_dA_DebyedP_TP_T(-1.0),
m_last_dA_DebyedP_TP_P(-1.0),
m_last_P(-1.0),
m_last_T(-1.0),
m_waterSS(0),
m_densWaterSS(1000.),
m_waterProps(0),
@ -96,6 +98,8 @@ HMWSoln::HMWSoln(const std::string& inputFile, const std::string& id_) :
m_last_dA_DebyedP_TP(-1.0),
m_last_dA_DebyedP_TP_T(-1.0),
m_last_dA_DebyedP_TP_P(-1.0),
m_last_P(-1.0),
m_last_T(-1.0),
m_waterSS(0),
m_densWaterSS(1000.),
m_waterProps(0),
@ -151,6 +155,8 @@ HMWSoln::HMWSoln(XML_Node& phaseRoot, const std::string& id_) :
m_last_dA_DebyedP_TP(-1.0),
m_last_dA_DebyedP_TP_T(-1.0),
m_last_dA_DebyedP_TP_P(-1.0),
m_last_P(-1.0),
m_last_T(-1.0),
m_waterSS(0),
m_densWaterSS(1000.),
m_waterProps(0),
@ -206,6 +212,8 @@ HMWSoln::HMWSoln(const HMWSoln& b) :
m_last_dA_DebyedP_TP(-1.0),
m_last_dA_DebyedP_TP_T(-1.0),
m_last_dA_DebyedP_TP_P(-1.0),
m_last_P(-1.0),
m_last_T(-1.0),
m_waterSS(0),
m_densWaterSS(1000.),
m_waterProps(0),
@ -420,6 +428,8 @@ HMWSoln::HMWSoln(int testProb) :
m_last_dA_DebyedP_TP(-1.0),
m_last_dA_DebyedP_TP_T(-1.0),
m_last_dA_DebyedP_TP_P(-1.0),
m_last_P(-1.0),
m_last_T(-1.0),
m_waterSS(0),
m_densWaterSS(1000.),
m_waterProps(0),
@ -1343,6 +1353,28 @@ void HMWSoln::initLengths()
counterIJ_setup();
}
bool HMWSoln::cropped_molalities_changed() const
{
if( m_last_cropped_molalities.size() != m_kk ) {
m_last_cropped_molalities.resize(m_kk);
std::fill(m_last_cropped_molalities.begin(), m_last_cropped_molalities.end(), -1.0);
}
bool result = false;
const doublereal tol = 1.e-12;
for(size_t k=0; k < m_kk; ++k) {
if( std::abs(m_molalitiesCropped[k] - m_last_cropped_molalities[k]) > tol ) {
result = true;
}
}
if(result) {
std::copy( m_molalitiesCropped.begin(), m_molalitiesCropped.end(), m_last_cropped_molalities.begin() );
}
return result;
}
void HMWSoln::s_update_lnMolalityActCoeff() const
{
/*
@ -1356,6 +1388,20 @@ void HMWSoln::s_update_lnMolalityActCoeff() const
* in all activity coefficient calculations.
*/
calcMolalitiesCropped();
double T = temperature();
double P = pressure();
const doublereal tol = 1.e-12;
if( std::abs(m_A_Debye - m_last_A_Debye) < tol &&
std::abs(T - m_last_T) < tol &&
std::abs(P - m_last_P) < tol &&
!cropped_molalities_changed() ) {
return;
}
m_last_T = T;
m_last_P = P;
m_last_A_Debye = m_A_Debye;
/*
* Calculate the stoichiometric ionic charge. This isn't used in the
* Pitzer formulation.