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HMWSoln caching fixes.

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Forgot to update the cached state number in a few places in
my last commit.

Also uncovered a potential bug with m_A_Debye. m_A_Debye is only
set by A_Debye_TP() but is used by s_updatePitzer_lnMolalityActCoeff()
which could end up using an un-updated value for m_A_Debye through the
call chain:

setState_TP() -> calcDensity() -> getPartialMolarVolumes() ->
  s_update_lnMolalityActCoeff() -> s_updatePitzer_lnMolalityActCoeff()

I changed both s_updatePitzer_lnMolalityActCoeff() and s_NBS_CLM_lnMolalityActCoeff()
to call A_Debye_TP() rather than using m_A_Debye directly to ensure that they
are always using an up to date value.
This commit is contained in:
Victor Brunini 2014-03-18 21:05:10 +00:00
parent a704df09d8
commit 4c4836fd18
1 changed files with 7 additions and 2 deletions
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9
src/thermo/HMWSoln.cpp
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@ -1354,6 +1354,7 @@ void HMWSoln::s_update_lnMolalityActCoeff() const
}
cached.state1 = tnow;
cached.state2 = pnow;
cached.stateNum = stateNumNow;
/*
* Calculate the molalities. Currently, the molalities
@ -2287,7 +2288,7 @@ s_updatePitzer_lnMolalityActCoeff() const
// A_Debye_Huckel = 0.5107; <- This value is used to match GWB data
// ( A * ln(10) = 1.17593)
// Aphi = A_Debye_Huckel * 2.30258509 / 3.0;
Aphi = m_A_Debye / 3.0;
Aphi = A_Debye_TP() / 3.0;
F = -Aphi * (sqrt(Is) / (1.0 + 1.2*sqrt(Is))
+ (2.0/1.2) * log(1.0+1.2*(sqrtIs)));
#ifdef DEBUG_MODE
@ -2945,6 +2946,7 @@ void HMWSoln::s_update_dlnMolalityActCoeff_dT() const
}
cached.state1 = tnow;
cached.state2 = pnow;
cached.stateNum = stateNumNow;
/*
* Zero the unscaled 2nd derivatives
@ -3805,6 +3807,7 @@ void HMWSoln::s_update_d2lnMolalityActCoeff_dT2() const
}
cached.state1 = tnow;
cached.state2 = pnow;
cached.stateNum = stateNumNow;
/*
* Zero the unscaled 2nd derivatives
@ -4670,6 +4673,8 @@ void HMWSoln::s_update_dlnMolalityActCoeff_dP() const
}
cached.state1 = tnow;
cached.state2 = pnow;
cached.stateNum = stateNumNow;
m_dlnActCoeffMolaldP_Unscaled.assign(m_kk, 0.0);
s_updatePitzer_dlnMolalityActCoeff_dP();
@ -5861,7 +5866,7 @@ void HMWSoln::s_updateScaling_pHScaling_dP() const
doublereal HMWSoln::s_NBS_CLM_lnMolalityActCoeff() const
{
doublereal sqrtIs = sqrt(m_IionicMolality);
doublereal A = m_A_Debye;
doublereal A = A_Debye_TP();
doublereal lnGammaClMs2 = - A * sqrtIs /(1.0 + 1.5 * sqrtIs);
return lnGammaClMs2;
}