Doxygen update
Worked on cleaning up some logic in VPSSMgr routines.
This commit is contained in:
Harry Moffat
parent
7825ebb1cd
commit
420604c8fa
13 changed files with 175 additions and 151 deletions
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@ -7,11 +7,13 @@
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* Class %DebyeHuckel represents a dilute liquid electrolyte phase which
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* obeys the Debye Huckel formulation for nonideality.
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*/
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/*
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* Copywrite (2006) Sandia Corporation. Under the terms of
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* Contract DE-AC04-94AL85000 with Sandia Corporation, the
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* U.S. Government retains certain rights in this software.
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*/
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/*
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* $Id$
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*/
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@ -6,9 +6,11 @@
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*/
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/*
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* Copywrite (2005) Sandia Corporation. Under the terms of
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* Copywrite (2006) Sandia Corporation. Under the terms of
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* Contract DE-AC04-94AL85000 with Sandia Corporation, the
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* U.S. Government retains certain rights in this software.
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*
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* Copyright 2001 California Institute of Technology
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*/
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/*
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@ -9,18 +9,20 @@
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*
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* This parameterization has one NASA temperature region.
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*/
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/*
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* Copywrite (2006) Sandia Corporation. Under the terms of
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* Contract DE-AC04-94AL85000 with Sandia Corporation, the
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* U.S. Government retains certain rights in this software.
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*/
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#ifndef CT_NASA9POLY1_H
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#define CT_NASA9POLY1_H
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/* $Author$
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/*
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* $Revision$
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* $Date$
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*/
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// Copyright 2007 Sandia National Laboratories
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#include "global.h"
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@ -7,11 +7,11 @@
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*/
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/*
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* $Author$
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* $Revision$
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* $Date$
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*/
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// Copyright 2003 California Institute of Technology
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#ifndef CT_NASATHERMO_H
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#define CT_NASATHERMO_H
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@ -600,7 +600,7 @@ namespace Cantera {
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//! species, index.
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/*!
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*
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* @param index Species index
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* @param kindex Species index
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* @param type Integer type of the standard type
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* @param c Vector of coefficients used to set the
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* parameters for the standard state.
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@ -609,10 +609,8 @@ namespace Cantera {
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* @param refPressure output - reference pressure (Pa).
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*
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*/
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virtual void reportParams(int &kindex, int &type,
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doublereal * const c,
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doublereal &minTemp,
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doublereal &maxTemp,
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virtual void reportParams(int &kindex, int &type, doublereal * const c,
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doublereal &minTemp, doublereal &maxTemp,
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doublereal &refPressure) const;
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@ -1,23 +1,33 @@
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/**
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* @file PDSS_HKFT.cpp
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* Definitions for the class PDSS_HKFT (pressure dependent standard state)
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* which handles calculations for a single species in a phase using the
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* HKFT standard state
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* (see \ref pdssthermo and class \link Cantera::PDSS_HKFT PDSS_HKFT\endlink).
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*/
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/*
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* $Id$
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*/
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#include "ct_defs.h"
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#include "xml.h"
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/*
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* Copywrite (2006) Sandia Corporation. Under the terms of
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* Contract DE-AC04-94AL85000 with Sandia Corporation, the
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* U.S. Government retains certain rights in this software.
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*/
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#include "ctml.h"
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#include "PDSS_HKFT.h"
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#include "WaterProps.h"
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#include "PDSS_Water.h"
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#include "Elements.h"
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#include "VPStandardStateTP.h"
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using namespace std;
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namespace Cantera {
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/**
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/*
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* Basic list of constructors and duplicators
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*/
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PDSS_HKFT::PDSS_HKFT(VPStandardStateTP *tp, int spindex) :
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PDSS(tp, spindex),
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m_waterSS(0),
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@ -200,11 +210,10 @@ namespace Cantera {
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return (PDSS *) idg;
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}
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/**
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/*
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* Return the molar enthalpy in units of J kmol-1
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*/
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doublereal
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PDSS_HKFT::enthalpy_mole() const {
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doublereal PDSS_HKFT::enthalpy_mole() const {
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// Ok we may change this evaluation method in the future.
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doublereal GG = gibbs_mole();
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doublereal SS = entropy_mole();
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@ -213,51 +222,49 @@ namespace Cantera {
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#ifdef DEBUG_MODE_NOT
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doublereal h2 = enthalpy_mole2();
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if (fabs(h - h2) > 1.0E-1) {
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printf("we are here, h = %g, h2 = %g, k = %d, T = %g, P = %g p0 = %g\n", h, h2, m_spindex, m_temp, m_pres,
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printf("we are here, h = %g, h2 = %g, k = %d, T = %g, P = %g p0 = %g\n",
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h, h2, m_spindex, m_temp, m_pres,
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m_p0);
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}
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#endif
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return h;
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}
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doublereal
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PDSS_HKFT::enthalpy_RT() const {
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doublereal PDSS_HKFT::enthalpy_RT() const {
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doublereal hh = enthalpy_mole();
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doublereal RT = GasConstant * m_temp;
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return hh / RT;
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}
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doublereal
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PDSS_HKFT::enthalpy_mole2() const {
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#ifdef DEBUG_MODE
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doublereal PDSS_HKFT::enthalpy_mole2() const {
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doublereal delH = deltaH();
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double enthTRPR = m_Mu0_tr_pr + 298.15*m_Entrop_tr_pr * 1.0E3 * 4.184;
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double enthTRPR = m_Mu0_tr_pr + 298.15 * m_Entrop_tr_pr * 1.0E3 * 4.184;
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double res = delH + enthTRPR;
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return res;
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}
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#endif
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/**
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/*
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* Calculate the internal energy in mks units of
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* J kmol-1
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*/
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doublereal
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PDSS_HKFT::intEnergy_mole() const {
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doublereal PDSS_HKFT::intEnergy_mole() const {
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doublereal hh = enthalpy_RT();
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doublereal mv = molarVolume();
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return (hh - mv * m_pres);
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}
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/**
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/*
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* Calculate the entropy in mks units of
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* J kmol-1 K-1
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*/
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doublereal
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PDSS_HKFT::entropy_mole() const {
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doublereal PDSS_HKFT::entropy_mole() const {
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doublereal delS = deltaS();
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return (m_Entrop_tr_pr * 1.0E3 * 4.184 + delS);
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}
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/**
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/*
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* Calculate the Gibbs free energy in mks units of
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* J kmol-1
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*/
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@ -266,7 +273,7 @@ namespace Cantera {
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return (m_Mu0_tr_pr + delG);
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}
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/**
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/*
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* Calculate the constant pressure heat capacity
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* in mks units of J kmol-1 K-1
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*/
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@ -351,7 +358,6 @@ namespace Cantera {
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// Convert to Joules / kmol
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doublereal Cp = Cp_calgmol * 1.0E3 * 4.184;
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#ifdef DEBUG_MODE_NOT
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double e1 = enthalpy_mole();
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m_temp = m_temp - 0.001;
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@ -366,7 +372,7 @@ namespace Cantera {
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return Cp;
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}
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/**
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/*
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* Calculate the constant volume heat capacity
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* in mks units of J kmol-1 K-1
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*/
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@ -376,8 +382,9 @@ namespace Cantera {
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return (0.0);
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}
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doublereal
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PDSS_HKFT::molarVolume() const {
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doublereal PDSS_HKFT::molarVolume() const {
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// Initially do all calculations in (cal/gmol/Pa)
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doublereal a1term = m_a1 * 1.0E-5;
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@ -394,19 +401,21 @@ namespace Cantera {
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domega_jdP = 0.0;
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} else {
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doublereal nu = 166027.;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal charge2 = m_charge_j * m_charge_j;
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doublereal r_e_j_pr_tr = charge2 / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal dgvaldP = gstar(m_temp, m_pres, 3);
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal r_e_H = 3.082 + gval;
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omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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omega_j = nu * (charge2 / r_e_j - m_charge_j / r_e_H );
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doublereal dr_e_jdP = fabs(m_charge_j) * dgvaldP;
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domega_jdP = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdP)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldP;
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domega_jdP = - nu * (charge2 / (r_e_j * r_e_j) * dr_e_jdP)
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+ nu * m_charge_j / (r_e_H * r_e_H) * dgvaldP;
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}
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doublereal drelepsilondP = m_waterProps->relEpsilon(m_temp, m_pres, 3);
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@ -423,7 +432,7 @@ namespace Cantera {
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doublereal molVol_calgmolPascal = a1term + a2term + a3term + a4term + wterm + qterm;
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// Convert to m**3 / kmol
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// Convert to m**3 / kmol from (cal/gmol/Pa)
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doublereal molVol = molVol_calgmolPascal * 4.184 * 1.0E3;
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return molVol;
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}
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@ -5,18 +5,20 @@
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* HKFT standard state
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* (see \ref pdssthermo and class \link Cantera::PDSS_HKFT PDSS_HKFT\endlink).
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*/
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/* $Author$
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/*
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* $Date$
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* $Revision$
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*
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*
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*/
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/*
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* Copywrite (2006) Sandia Corporation. Under the terms of
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* Contract DE-AC04-94AL85000 with Sandia Corporation, the
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* U.S. Government retains certain rights in this software.
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*/
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#ifndef CT_PDSS_HKFT_H
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#define CT_PDSS_HKFT_H
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#include "ct_defs.h"
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class WaterPropsIAPWS;
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#include "PDSS.h"
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@ -27,7 +29,6 @@ namespace Cantera {
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class PDSS_Water;
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class WaterProps;
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//! Class for pressure dependent standard states corresponding to
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//! ionic solutes in electrolyte water.
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/*!
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@ -148,9 +149,20 @@ namespace Cantera {
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* @return returns the species standard state enthalpy in J kmol-1
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*/
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virtual doublereal enthalpy_mole() const;
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#ifdef DEBUG_MODE
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virtual doublereal enthalpy_mole2() const;
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//! Return the molar enthalpy in units of J kmol-1
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/*!
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* Returns the species standard state enthalpy in J kmol-1 at the
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* current temperature and pressure.
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*
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* Note this is just an extra routine to check the arithmetic
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*
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* @return returns the species standard state enthalpy in J kmol-1
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*/
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doublereal enthalpy_mole2() const;
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#endif
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//! Return the standard state molar enthalpy divided by RT
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/*!
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* Returns the species standard state enthalpy divided by RT at the
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@ -454,7 +466,7 @@ namespace Cantera {
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* - c[10] = m_omega_pr_tr;
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* .
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*
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* @param index Species index
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* @param kindex Species index
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* @param type Integer type of the standard type
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* @param c Vector of coefficients used to set the
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* parameters for the standard state.
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@ -483,12 +495,17 @@ namespace Cantera {
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//! Main routine that actually calculates the entropy difference
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//! between the reference state at Tr, Pr and T,P
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/*!
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* This is eEqn. 61 in Johnson et al. (1992). Actually, there appears to
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* This is Eqn. 61 in Johnson et al. (1992). Actually, there appears to
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* be an error in the latter. This is a correction.
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*/
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doublereal deltaS() const;
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#ifdef DEBUG_MODE
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//! Routine that actually calculates the enthalpy difference
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//! between the reference state at Tr, Pr and T,P
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/*!
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* This is an extra routine that was added to check the arithmetic
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*/
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doublereal deltaH() const;
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#endif
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@ -560,8 +577,8 @@ namespace Cantera {
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* - 2 2nd derivative wrt temperature
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* - 3 derivative wrt pressure
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*/
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doublereal gstar(const doublereal temp, const doublereal pres, const int ifunc = 0) const;
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doublereal gstar(const doublereal temp, const doublereal pres,
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const int ifunc = 0) const;
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//! Function to look up Element Free Energies
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/*!
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@ -582,7 +599,8 @@ namespace Cantera {
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//! Translate a Gibbs free energy of formation value to a NIST-based Chemical potential
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/*!
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* Internally, this function is used to translate the input value, m_deltaG_formation_tr_pr,
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* Internally, this function is used to translate the input value,
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* m_deltaG_formation_tr_pr,
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* to the internally storred value, m_Mu0_tr_pr.
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*/
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void convertDGFormation();
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@ -601,20 +619,15 @@ namespace Cantera {
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*/
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mutable doublereal m_densWaterSS;
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/**
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* Pointer to the water property calculator
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*/
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//! Pointer to the water property calculator
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WaterProps *m_waterProps;
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//! Born coefficient for the current ion or species
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doublereal m_born_coeff_j;
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//! Electrostatic radii
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doublereal m_r_e_j;
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//! Input value of deltaG of Formation at Tr and Pr (cal gmol-1)
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/*!
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* Tr = 298.15 Pr = 1 atm
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@ -82,8 +82,6 @@ namespace Cantera {
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m_kk = right.m_kk;
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m_vptp_ptr = right.m_vptp_ptr;
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m_spthermo = right.m_spthermo;
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// m_Tnow = right.m_Tnow;
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// m_Pnow = right.m_Pnow;
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m_tlast = -1.0;
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m_plast = -1.0;
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m_p0 = right.m_p0;
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@ -274,15 +272,15 @@ namespace Cantera {
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void VPSSMgr::setState_P(doublereal pres) {
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if (m_plast != pres) {
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m_plast = pres;
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_updateStandardStateThermo();
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updateStandardStateThermo();
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}
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}
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void VPSSMgr::setState_T(doublereal temp) {
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if (m_tlast != temp) {
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m_tlast = temp;
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_updateRefStateThermo();
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_updateStandardStateThermo();
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updateRefStateThermo();
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updateStandardStateThermo();
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}
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}
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@ -290,11 +288,11 @@ namespace Cantera {
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if (m_tlast != temp) {
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m_tlast = temp;
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m_plast = pres;
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_updateRefStateThermo();
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_updateStandardStateThermo();
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updateRefStateThermo();
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updateStandardStateThermo();
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} else if (m_plast != pres) {
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m_plast = pres;
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_updateStandardStateThermo();
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updateStandardStateThermo();
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}
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}
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@ -688,6 +688,8 @@ namespace Cantera {
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* as those for ideal gases, require that all species
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* in the same phase have the same reference state pressures.
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*
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* @param k Species index. Default is -1, which returns
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* the generic answer.
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*/
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virtual doublereal refPressure(int k = -1) const ;
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@ -7,13 +7,14 @@
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* (see \ref thermoprops and class
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* \link Cantera::VPSSMgr_Water_ConstVol VPSSMgr_Water_ConstVol\endlink).
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*/
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/*
|
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* Copywrite (2005) Sandia Corporation. Under the terms of
|
||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||
* U.S. Government retains certain rights in this software.
|
||||
*/
|
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/*
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* $Author$
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* $Date$
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* $Revision$
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*/
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|
|
@ -25,8 +26,6 @@
|
|||
#endif
|
||||
|
||||
#include "VPSSMgr_Water_ConstVol.h"
|
||||
#include "xml.h"
|
||||
#include "VPStandardStateTP.h"
|
||||
#include "PDSS_Water.h"
|
||||
#include "PDSS_ConstVol.h"
|
||||
#include "GeneralSpeciesThermo.h"
|
||||
|
|
@ -186,7 +185,7 @@ namespace Cantera {
|
|||
|
||||
|
||||
void VPSSMgr_Water_ConstVol::_updateStandardStateThermo() {
|
||||
// _updateRefStateThermo();
|
||||
|
||||
doublereal RT = GasConstant * m_tlast;
|
||||
doublereal del_pRT = (m_plast - OneAtm) / (RT);
|
||||
|
||||
|
|
@ -208,11 +207,11 @@ namespace Cantera {
|
|||
m_Vss[0] = (m_vptp_ptr->molecularWeight(0) / m_waterSS->density());
|
||||
}
|
||||
|
||||
|
||||
void VPSSMgr_Water_ConstVol::initThermo() {
|
||||
VPSSMgr::initThermo();
|
||||
}
|
||||
|
||||
|
||||
void
|
||||
VPSSMgr_Water_ConstVol::initThermoXML(XML_Node& phaseNode, std::string id) {
|
||||
VPSSMgr::initThermoXML(phaseNode, id);
|
||||
|
|
@ -245,7 +244,8 @@ namespace Cantera {
|
|||
std::string model = (*ss)["model"];
|
||||
if (model != "constant_incompressible") {
|
||||
throw CanteraError("VPSSMgr_Water_ConstVol::initThermoXML",
|
||||
"standardState model for species isn't constant_incompressible: " + s->name());
|
||||
"standardState model for species isn't "
|
||||
"constant_incompressible: " + s->name());
|
||||
}
|
||||
m_Vss[k] = getFloat(*ss, "molarVolume", "toSI");
|
||||
}
|
||||
|
|
|
|||
|
|
@ -9,10 +9,10 @@
|
|||
*/
|
||||
|
||||
/*
|
||||
* $Author$
|
||||
* $Revision$
|
||||
* $Date$
|
||||
*/
|
||||
|
||||
/*
|
||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||
|
|
@ -22,7 +22,6 @@
|
|||
#ifndef CT_VPSSMGR_WATER_CONSTVOL_H
|
||||
#define CT_VPSSMGR_WATER_CONSTVOL_H
|
||||
|
||||
#include "ct_defs.h"
|
||||
#include "VPSSMgr.h"
|
||||
|
||||
namespace Cantera {
|
||||
|
|
@ -95,10 +94,10 @@ namespace Cantera {
|
|||
* The values are cached within this object, and are not recalculated unless
|
||||
* the temperature or pressure changes.
|
||||
*/
|
||||
//@{
|
||||
|
||||
|
||||
//@{
|
||||
|
||||
protected:
|
||||
private:
|
||||
|
||||
//! Updates the standard state thermodynamic functions at the current T and P of the solution.
|
||||
/*!
|
||||
|
|
@ -111,7 +110,6 @@ namespace Cantera {
|
|||
* must be recalculated.
|
||||
*
|
||||
* This function is responsible for updating the following internal members,
|
||||
* when m_useTmpStandardStateStorage is true.
|
||||
*
|
||||
* - m_hss_RT;
|
||||
* - m_cpss_R;
|
||||
|
|
@ -130,14 +128,24 @@ namespace Cantera {
|
|||
//! Updates the reference state thermodynamic functions at the
|
||||
//! current T of the solution and the reference pressure
|
||||
/*!
|
||||
* Underscore updates never check for the state of the system
|
||||
* Underscore updates never check for the state of the system.
|
||||
* They just do the calculation.
|
||||
*
|
||||
* This function is responsible for updating the following internal members
|
||||
*
|
||||
* - m_h0_RT;
|
||||
* - m_cp0_R;
|
||||
* - m_g0_RT;
|
||||
* - m_s0_R;
|
||||
* - m_V0
|
||||
*
|
||||
* This routine also updates all of the thermo to the current temperature
|
||||
*/
|
||||
virtual void _updateRefStateThermo () const;
|
||||
|
||||
public:
|
||||
|
||||
//@}
|
||||
|
||||
public:
|
||||
/// @name Thermodynamic Values for the Species Reference States (VPStandardStateTP)
|
||||
/*!
|
||||
* There are also temporary
|
||||
|
|
@ -146,8 +154,10 @@ namespace Cantera {
|
|||
* if a new call is made using the previous temperature.
|
||||
* All calculations are done within the routine _updateRefStateThermo().
|
||||
*/
|
||||
|
||||
//@{
|
||||
/*!
|
||||
|
||||
/*!
|
||||
* Returns the vector of nondimensional
|
||||
* enthalpies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
|
|
@ -224,8 +234,8 @@ namespace Cantera {
|
|||
* To see how they are used, see files importCTML.cpp and
|
||||
* ThermoFactory.cpp.
|
||||
*/
|
||||
//@{
|
||||
|
||||
//@{
|
||||
|
||||
//! @internal Initialize the object
|
||||
/*!
|
||||
|
|
@ -242,10 +252,8 @@ namespace Cantera {
|
|||
* @see importCTML.cpp
|
||||
*/
|
||||
|
||||
|
||||
//! Initialize the thermo, after all species have been entered.
|
||||
virtual void initThermo();
|
||||
|
||||
|
||||
//! Finalize the thermo after all species have been entered
|
||||
/*!
|
||||
|
|
@ -309,6 +317,7 @@ namespace Cantera {
|
|||
* object.
|
||||
*/
|
||||
PDSS_Water *m_waterSS;
|
||||
|
||||
};
|
||||
//@}
|
||||
}
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
* Definition file for a derived class that handles the calculation
|
||||
* of standard state thermo properties for pure water and
|
||||
* a set of species which obey the HKFT standard state
|
||||
* dependence
|
||||
* dependence
|
||||
* (see \ref thermoprops and class
|
||||
* \link Cantera::VPSSMgr_Water_HKFT VPSSMgr_Water_HKFT\endlink).
|
||||
*/
|
||||
|
|
@ -81,30 +81,12 @@ namespace Cantera {
|
|||
void
|
||||
VPSSMgr_Water_HKFT::getEnthalpy_RT_ref(doublereal *hrt) const{
|
||||
updateRefStateThermo();
|
||||
// Everything should be OK except for the water SS
|
||||
if (m_p0 != m_plast) {
|
||||
doublereal RT = GasConstant * m_tlast;
|
||||
m_waterSS->setState_TP(m_tlast, m_p0);
|
||||
m_h0_RT[0] = (m_waterSS->enthalpy_mole()) / RT;
|
||||
m_waterSS->setState_TP(m_tlast, m_plast);
|
||||
} else {
|
||||
m_h0_RT[0] = m_hss_RT[0];
|
||||
}
|
||||
copy(m_h0_RT.begin(), m_h0_RT.end(), hrt);
|
||||
}
|
||||
|
||||
void
|
||||
VPSSMgr_Water_HKFT::getGibbs_RT_ref(doublereal *grt) const{
|
||||
updateRefStateThermo();
|
||||
// Everything should be OK except for the water SS
|
||||
if (m_p0 != m_plast) {
|
||||
doublereal RT = GasConstant * m_tlast;
|
||||
m_waterSS->setState_TP(m_tlast, m_p0);
|
||||
m_g0_RT[0] = (m_waterSS->gibbs_mole()) / RT;
|
||||
m_waterSS->setState_TP(m_tlast, m_plast);
|
||||
} else {
|
||||
m_g0_RT[0] = m_gss_RT[0];
|
||||
}
|
||||
copy(m_g0_RT.begin(), m_g0_RT.end(), grt);
|
||||
}
|
||||
|
||||
|
|
@ -120,42 +102,18 @@ namespace Cantera {
|
|||
void
|
||||
VPSSMgr_Water_HKFT::getEntropy_R_ref(doublereal *sr) const{
|
||||
updateRefStateThermo();
|
||||
// Everything should be OK except for the water SS
|
||||
if (m_p0 != m_plast) {
|
||||
m_waterSS->setState_TP(m_tlast, m_p0);
|
||||
m_s0_R[0] = (m_waterSS->entropy_mole()) / GasConstant;
|
||||
m_waterSS->setState_TP(m_tlast, m_plast);
|
||||
} else {
|
||||
m_s0_R[0] = m_sss_R[0];
|
||||
}
|
||||
copy(m_s0_R.begin(), m_s0_R.end(), sr);
|
||||
}
|
||||
|
||||
void
|
||||
VPSSMgr_Water_HKFT::getCp_R_ref(doublereal *cpr) const{
|
||||
updateRefStateThermo();
|
||||
// Everything should be OK except for the water SS
|
||||
if (m_p0 != m_plast) {
|
||||
m_waterSS->setState_TP(m_tlast, m_p0);
|
||||
m_cp0_R[0] = (m_waterSS->cp_mole()) / GasConstant;
|
||||
m_waterSS->setState_TP(m_tlast, m_plast);
|
||||
} else {
|
||||
m_cp0_R[0] = m_cpss_R[0];
|
||||
}
|
||||
copy(m_cp0_R.begin(), m_cp0_R.end(), cpr);
|
||||
}
|
||||
|
||||
void
|
||||
VPSSMgr_Water_HKFT::getStandardVolumes_ref(doublereal *vol) const{
|
||||
updateRefStateThermo();
|
||||
// Everything should be OK except for the water SS
|
||||
if (m_p0 != m_plast) {
|
||||
m_waterSS->setState_TP(m_tlast, m_p0);
|
||||
m_V0[0] = (m_waterSS->density()) / m_vptp_ptr->molecularWeight(0);
|
||||
m_waterSS->setState_TP(m_tlast, m_plast);
|
||||
} else {
|
||||
m_V0[0] = m_Vss[0];
|
||||
}
|
||||
copy(m_V0.begin(), m_V0.end(), vol);
|
||||
}
|
||||
|
||||
|
|
@ -192,7 +150,6 @@ namespace Cantera {
|
|||
}
|
||||
|
||||
void VPSSMgr_Water_HKFT::_updateRefStateThermo() const {
|
||||
// Fix up the water
|
||||
m_p0 = m_waterSS->pref_safe(m_tlast);
|
||||
doublereal RT = GasConstant * m_tlast;
|
||||
m_waterSS->setState_TP(m_tlast, m_p0);
|
||||
|
|
@ -201,23 +158,27 @@ namespace Cantera {
|
|||
m_cp0_R[0] = (m_waterSS->cp_mole()) / GasConstant;
|
||||
m_g0_RT[0] = (m_hss_RT[0] - m_sss_R[0]);
|
||||
m_V0[0] = (m_waterSS->density()) / m_vptp_ptr->molecularWeight(0);
|
||||
m_waterSS->setState_TP(m_tlast, m_plast);
|
||||
|
||||
PDSS_HKFT *ps;
|
||||
for (int k = 1; k < m_kk; k++) {
|
||||
PDSS_HKFT *ps = (PDSS_HKFT *) m_vptp_ptr->providePDSS(k);
|
||||
ps = (PDSS_HKFT *) m_vptp_ptr->providePDSS(k);
|
||||
ps->setState_TP(m_tlast, m_p0);
|
||||
m_cp0_R[k] = ps->cp_R();
|
||||
m_s0_R[k] = ps->entropy_mole() / GasConstant;
|
||||
m_g0_RT[k] = ps->gibbs_RT();
|
||||
|
||||
m_h0_RT[k] = m_g0_RT[k] + m_s0_R[k];
|
||||
#ifdef DEBUG_MODE
|
||||
#ifdef DEBUG_MODE_NOT
|
||||
double h = ps->enthalpy_RT();
|
||||
if (fabs( m_h0_RT[k] - h) > 1.0E-4) {
|
||||
printf("we are here\n");
|
||||
printf(" VPSSMgr_Water_HKFT::_updateRefStateThermo:: we have a discrepancy\n");
|
||||
}
|
||||
#endif
|
||||
m_V0[k] = ps->molarVolume();
|
||||
|
||||
}
|
||||
m_waterSS->setState_TP(m_tlast, m_plast);
|
||||
for (int k = 1; k < m_kk; k++) {
|
||||
ps = (PDSS_HKFT *) m_vptp_ptr->providePDSS(k);
|
||||
ps->setState_TP(m_tlast, m_plast);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -240,7 +201,6 @@ namespace Cantera {
|
|||
m_hss_RT[k] = m_gss_RT[k] + m_sss_R[k];
|
||||
m_Vss[k] = ps->molarVolume();
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
void VPSSMgr_Water_HKFT::initThermo() {
|
||||
|
|
@ -255,7 +215,7 @@ namespace Cantera {
|
|||
XML_Node& speciesList = phaseNode.child("speciesArray");
|
||||
XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
|
||||
&phaseNode.root());
|
||||
const vector<string>&sss = m_vptp_ptr->speciesNames();
|
||||
const vector<string> &sss = m_vptp_ptr->speciesNames();
|
||||
|
||||
m_waterSS->setState_TP(300., OneAtm);
|
||||
m_Vss[0] = (m_waterSS->density()) / m_vptp_ptr->molecularWeight(0);
|
||||
|
|
@ -282,7 +242,7 @@ namespace Cantera {
|
|||
PDSS *
|
||||
VPSSMgr_Water_HKFT::createInstallPDSS(int k, const XML_Node& speciesNode,
|
||||
const XML_Node *phaseNode_ptr) {
|
||||
PDSS *kPDSS = 0;
|
||||
PDSS *kPDSS = 0;
|
||||
|
||||
const XML_Node *ss = speciesNode.findByName("standardState");
|
||||
if (!ss) {
|
||||
|
|
|
|||
|
|
@ -6,11 +6,13 @@
|
|||
* (see \ref mgrpdssthermocalc and
|
||||
* class \link Cantera::VPSSMgr_Water_HKFT VPSSMgr_Water_HKFT\endlink).
|
||||
*/
|
||||
|
||||
/*
|
||||
* $Author$
|
||||
*
|
||||
* $Revision$
|
||||
* $Date$
|
||||
*/
|
||||
|
||||
/*
|
||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||
|
|
@ -20,7 +22,6 @@
|
|||
#ifndef CT_VPSSMGR_WATER_HKFT_H
|
||||
#define CT_VPSSMGR_WATER_HKFT_H
|
||||
|
||||
#include "ct_defs.h"
|
||||
#include "VPSSMgr.h"
|
||||
|
||||
namespace Cantera {
|
||||
|
|
@ -225,14 +226,38 @@ namespace Cantera {
|
|||
//! Updates the internal reference state thermodynamic vectors at the
|
||||
//! current T of the solution and the reference pressure.
|
||||
/*!
|
||||
* If you are to peak internally inside the object, you need to
|
||||
* call these functions after setState functions in order to be sure
|
||||
* that the vectors are current.
|
||||
* This is called to make sure that the internal thermodynamic members
|
||||
* are up-to-date. It checks against an internal value of m_tempRef
|
||||
* to see whether the values are current.
|
||||
*/
|
||||
virtual void updateRefStateThermo() const;
|
||||
|
||||
protected:
|
||||
private:
|
||||
|
||||
//! Updates the reference state thermodynamic functions at the current T
|
||||
//! and a calculated Pref that is safe.
|
||||
/*!
|
||||
*
|
||||
* This function is responsible for updating the following internal members
|
||||
*
|
||||
* - m_h0_RT;
|
||||
* - m_cp0_R;
|
||||
* - m_g0_RT;
|
||||
* - m_s0_R;
|
||||
* - m_V0
|
||||
*
|
||||
* It always does the calculation. No checking is ever done to see
|
||||
* if the calculation is necessary.
|
||||
*
|
||||
* m_p0 is calculated within this routine given the value of the temperature.
|
||||
* This is necessary because we are using a real equation of state for
|
||||
* water.
|
||||
*
|
||||
* The state of the system is left at (m_tlast, m_plast) at the end
|
||||
* of the routine.
|
||||
*/
|
||||
virtual void _updateRefStateThermo() const;
|
||||
|
||||
//! Updates the standard state thermodynamic functions at the current T and P of the solution.
|
||||
/*!
|
||||
* @internal
|
||||
|
|
@ -261,7 +286,6 @@ namespace Cantera {
|
|||
virtual void _updateStandardStateThermo();
|
||||
|
||||
|
||||
|
||||
public:
|
||||
|
||||
//@}
|
||||
|
|
@ -351,6 +375,11 @@ namespace Cantera {
|
|||
//! Shallow pointer to the water object
|
||||
PDSS_Water *m_waterSS;
|
||||
|
||||
//! Last reference temperature calculated
|
||||
/*!
|
||||
* Reference state calculations are totally separated from
|
||||
* standard state calculations.
|
||||
*/
|
||||
mutable doublereal m_tlastRef;
|
||||
};
|
||||
//@}
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue