426 lines
11 KiB
C++
426 lines
11 KiB
C++
/**
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* @file VPSSMgr.cpp
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* Definition file for a virtual base class that manages
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* the calculation of standard state properties for all of the
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* species in a single phase, assuming a variable P and T standard state
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* (see \ref mgrpdssthermocalc and
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* class \link Cantera::VPSSMgr VPSSMgr\endlink).
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*/
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/*
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* Copyright (2005) 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 "cantera/thermo/VPSSMgr.h"
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#include "cantera/thermo/VPStandardStateTP.h"
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#include "cantera/thermo/SpeciesThermoFactory.h"
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#include "cantera/thermo/PDSS.h"
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#include "cantera/thermo/GeneralSpeciesThermo.h"
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#include "cantera/base/utilities.h"
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#include "cantera/base/xml.h"
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using namespace std;
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namespace Cantera
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{
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VPSSMgr::VPSSMgr(VPStandardStateTP* vptp_ptr, SpeciesThermo* spthermo) :
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m_kk(0),
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m_vptp_ptr(vptp_ptr),
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m_spthermo(spthermo),
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m_tlast(-1.0),
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m_plast(-1.0),
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m_p0(-1.0),
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m_minTemp(-1.0),
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m_maxTemp(1.0E8),
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m_useTmpRefStateStorage(false),
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m_useTmpStandardStateStorage(false)
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{
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if (!m_vptp_ptr) {
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throw CanteraError("VPSSMgr",
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"null pointer for VPStandardStateTP is not permissible");
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}
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}
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VPSSMgr::VPSSMgr(const VPSSMgr& right) :
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m_kk(0),
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m_vptp_ptr(0),
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m_spthermo(0),
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m_tlast(-1.0),
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m_plast(-1.0),
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m_p0(-1.0),
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m_minTemp(-1.0),
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m_maxTemp(1.0E8),
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m_useTmpRefStateStorage(false),
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m_useTmpStandardStateStorage(false)
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{
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*this = right;
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}
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VPSSMgr& VPSSMgr::operator=(const VPSSMgr& right)
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{
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if (&right == this) {
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return *this;
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}
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m_kk = right.m_kk;
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// What we are doing here is to make a shallow copy of the VPStandardStateTP
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// pointer in the "new" VPSSMgr object using the value from the "old"
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// VPSSMgr object. This is not appropriate if we are making a copy of a
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// ThermoPhase object and the VPSSMgr objects are owned by the ThermoPhase
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// object.
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//
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// The new object will want to have a different value of m_vptp_ptr than the
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// value this is being copied here. It will want to refer to the copy of the
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// VPStandardStateTP object being made that will own the new VPSSMgr object.
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// However, the assignment object is not the place to carry out this fixup.
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//
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// We will have to "fix" up the shallow copies later.
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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_tlast = -1.0;
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m_plast = -1.0;
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m_p0 = right.m_p0;
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m_minTemp = right.m_minTemp;
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m_maxTemp = right.m_maxTemp;
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m_useTmpRefStateStorage = right.m_useTmpRefStateStorage;
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m_h0_RT = right.m_h0_RT;
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m_cp0_R = right.m_cp0_R;
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m_g0_RT = right.m_g0_RT;
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m_s0_R = right.m_s0_R;
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m_V0 = right.m_V0;
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m_useTmpStandardStateStorage = right.m_useTmpStandardStateStorage;
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m_hss_RT = right.m_hss_RT;
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m_cpss_R = right.m_cpss_R;
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m_gss_RT = right.m_gss_RT;
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m_sss_R = right.m_sss_R;
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m_Vss = right.m_Vss;
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mPDSS_h0_RT = right.mPDSS_h0_RT;
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mPDSS_cp0_R = right.mPDSS_cp0_R;
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mPDSS_g0_RT = right.mPDSS_g0_RT;
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mPDSS_s0_R = right.mPDSS_s0_R;
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mPDSS_V0 = right.mPDSS_V0;
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mPDSS_hss_RT = right.mPDSS_hss_RT;
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mPDSS_cpss_R = right.mPDSS_cpss_R;
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mPDSS_gss_RT = right.mPDSS_gss_RT;
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mPDSS_sss_R = right.mPDSS_sss_R;
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mPDSS_Vss = right.mPDSS_Vss;
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return *this;
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}
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VPSSMgr* VPSSMgr::duplMyselfAsVPSSMgr() const
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{
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return new VPSSMgr(*this);
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}
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void VPSSMgr::initAllPtrs(VPStandardStateTP* vp_ptr,
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SpeciesThermo* sp_ptr)
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{
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m_vptp_ptr = vp_ptr;
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m_spthermo = sp_ptr;
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// Take care of STITTbyPDSS objects
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// Go see if the SpeciesThermo type is a GeneralSpeciesThermo
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GeneralSpeciesThermo* gst = dynamic_cast<GeneralSpeciesThermo*>(sp_ptr);
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if (gst) {
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for (size_t k = 0; k < m_kk; k++) {
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SpeciesThermoInterpType* st = gst->provideSTIT(k);
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STITbyPDSS* stpd = dynamic_cast<STITbyPDSS*>(st);
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if (stpd) {
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PDSS* PDSS_ptr = vp_ptr->providePDSS(k);
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stpd->initAllPtrs(k, this, PDSS_ptr);
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}
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}
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}
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}
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// Standard States
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void VPSSMgr::getStandardChemPotentials(doublereal* mu) const
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{
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if (m_useTmpStandardStateStorage) {
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std::copy(m_gss_RT.begin(), m_gss_RT.end(), mu);
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scale(mu, mu+m_kk, mu, GasConstant * m_tlast);
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} else {
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throw NotImplementedError("VPSSMgr::getStandardChemPotentials");
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}
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}
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void VPSSMgr::getGibbs_RT(doublereal* grt) const
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{
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if (m_useTmpStandardStateStorage) {
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std::copy(m_gss_RT.begin(), m_gss_RT.end(), grt);
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} else {
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throw NotImplementedError("VPSSMgr::getGibbs_RT");
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}
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}
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void VPSSMgr::getEnthalpy_RT(doublereal* hrt) const
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{
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if (m_useTmpStandardStateStorage) {
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std::copy(m_hss_RT.begin(), m_hss_RT.end(), hrt);
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} else {
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throw NotImplementedError("VPSSMgr::getEnthalpy_RT");
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}
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}
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void VPSSMgr::getEntropy_R(doublereal* sr) const
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{
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if (m_useTmpStandardStateStorage) {
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std::copy(m_sss_R.begin(), m_sss_R.end(), sr);
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} else {
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throw NotImplementedError("VPSSMgr::getEntropy_RT");
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}
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}
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void VPSSMgr::getIntEnergy_RT(doublereal* urt) const
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{
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if (m_useTmpStandardStateStorage) {
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std::copy(m_hss_RT.begin(), m_hss_RT.end(), urt);
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for (size_t k = 0; k < m_kk; k++) {
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urt[k] -= m_plast / (GasConstant * m_tlast) * m_Vss[k];
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}
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} else {
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throw NotImplementedError("VPSSMgr::getEntropy_RT");
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}
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}
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void VPSSMgr::getCp_R(doublereal* cpr) const
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{
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if (m_useTmpStandardStateStorage) {
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std::copy(m_cpss_R.begin(), m_cpss_R.end(), cpr);
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} else {
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throw NotImplementedError("VPSSMgr::getCp_R");
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}
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}
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void VPSSMgr::getStandardVolumes(doublereal* vol) const
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{
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if (m_useTmpStandardStateStorage) {
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std::copy(m_Vss.begin(), m_Vss.end(), vol);
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} else {
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throw NotImplementedError("VPSSMgr::getStandardVolumes");
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}
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}
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const vector_fp& VPSSMgr::getStandardVolumes() const
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{
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if (!m_useTmpStandardStateStorage) {
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throw NotImplementedError("VPSSMgr::getStandardVolumes");
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}
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return m_Vss;
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}
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/*****************************************************************/
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void VPSSMgr::getEnthalpy_RT_ref(doublereal* hrt) const
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{
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if (m_useTmpRefStateStorage) {
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std::copy(m_h0_RT.begin(), m_h0_RT.end(), hrt);
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} else {
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throw NotImplementedError("VPSSMgr::getEnthalpy_RT_ref");
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}
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}
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void VPSSMgr::getGibbs_RT_ref(doublereal* grt) const
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{
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if (m_useTmpRefStateStorage) {
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std::copy(m_g0_RT.begin(), m_g0_RT.end(), grt);
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} else {
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throw NotImplementedError("VPSSMgr::getGibbs_RT_ref");
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}
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}
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void VPSSMgr::getGibbs_ref(doublereal* g) const
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{
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if (m_useTmpRefStateStorage) {
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std::copy(m_g0_RT.begin(), m_g0_RT.end(), g);
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scale(g, g+m_kk, g, GasConstant * m_tlast);
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} else {
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throw NotImplementedError("VPSSMgr::getGibbs_ref");
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}
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}
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void VPSSMgr::getEntropy_R_ref(doublereal* sr) const
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{
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if (m_useTmpRefStateStorage) {
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std::copy(m_s0_R.begin(), m_s0_R.end(), sr);
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} else {
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throw NotImplementedError("VPSSMgr::getEntropy_R_ref");
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}
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}
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void VPSSMgr::getCp_R_ref(doublereal* cpr) const
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{
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if (m_useTmpRefStateStorage) {
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std::copy(m_cp0_R.begin(), m_cp0_R.end(), cpr);
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} else {
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throw NotImplementedError("VPSSMgr::getCp_R_ref");
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}
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}
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void VPSSMgr::getStandardVolumes_ref(doublereal* vol) const
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{
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getStandardVolumes(vol);
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}
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/*****************************************************************/
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void VPSSMgr::setState_P(doublereal pres)
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{
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if (m_plast != pres) {
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m_plast = pres;
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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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{
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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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}
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}
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void VPSSMgr::setState_TP(doublereal temp, doublereal pres)
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{
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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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} else if (m_plast != pres) {
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m_plast = pres;
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updateStandardStateThermo();
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}
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}
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void VPSSMgr::updateStandardStateThermo()
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{
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_updateStandardStateThermo();
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}
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void VPSSMgr::updateRefStateThermo() const
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{
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_updateRefStateThermo();
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}
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void VPSSMgr::_updateStandardStateThermo()
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{
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for (size_t k = 0; k < m_kk; k++) {
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PDSS* kPDSS = m_vptp_ptr->providePDSS(k);
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kPDSS->setState_TP(m_tlast, m_plast);
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}
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throw NotImplementedError("VPSSMgr::_updateStandardStateThermo()");
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}
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void VPSSMgr::_updateRefStateThermo() const
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{
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if (m_spthermo) {
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m_spthermo->update(m_tlast, &m_cp0_R[0], &m_h0_RT[0], &m_s0_R[0]);
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for (size_t k = 0; k < m_kk; k++) {
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m_g0_RT[k] = m_h0_RT[k] - m_s0_R[k];
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}
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}
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}
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/*****************************************************************/
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void VPSSMgr::initThermo()
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{
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initLengths();
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}
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void VPSSMgr::initLengths()
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{
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m_kk = m_vptp_ptr->nSpecies();
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m_h0_RT.resize(m_kk, 0.0);
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m_cp0_R.resize(m_kk, 0.0);
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m_g0_RT.resize(m_kk, 0.0);
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m_s0_R.resize(m_kk, 0.0);
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m_V0.resize(m_kk, 0.0);
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m_hss_RT.resize(m_kk, 0.0);
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m_cpss_R.resize(m_kk, 0.0);
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m_gss_RT.resize(m_kk, 0.0);
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m_sss_R.resize(m_kk, 0.0);
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m_Vss.resize(m_kk, 0.0);
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// Storage used by the PDSS objects to store their answers.
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mPDSS_h0_RT.resize(m_kk, 0.0);
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mPDSS_cp0_R.resize(m_kk, 0.0);
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mPDSS_g0_RT.resize(m_kk, 0.0);
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mPDSS_s0_R.resize(m_kk, 0.0);
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mPDSS_V0.resize(m_kk, 0.0);
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mPDSS_hss_RT.resize(m_kk, 0.0);
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mPDSS_cpss_R.resize(m_kk, 0.0);
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mPDSS_gss_RT.resize(m_kk, 0.0);
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mPDSS_sss_R.resize(m_kk, 0.0);
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mPDSS_Vss.resize(m_kk, 0.0);
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}
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void VPSSMgr::initThermoXML(XML_Node& phaseNode, const std::string& id)
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{
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const PDSS* kPDSS = m_vptp_ptr->providePDSS(0);
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m_p0 = kPDSS->refPressure();
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for (size_t i = 0; i < m_kk; i++) {
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const PDSS* kPDSS = m_vptp_ptr->providePDSS(i);
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m_minTemp = std::max(m_minTemp, kPDSS->minTemp());
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m_maxTemp = std::min(m_maxTemp, kPDSS->maxTemp());
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}
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}
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void VPSSMgr::installSTSpecies(size_t k, const XML_Node& s,
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const XML_Node* phaseNode_ptr)
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{
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shared_ptr<SpeciesThermoInterpType> stit(newSpeciesThermoInterpType(s.child("thermo")));
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stit->validate(s["name"]);
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m_spthermo->install_STIT(k, stit);
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if (m_p0 < 0.0) {
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m_p0 = m_spthermo->refPressure(k);
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}
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}
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PDSS* VPSSMgr::createInstallPDSS(size_t k, const XML_Node& s,
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const XML_Node* phaseNode_ptr)
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{
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throw NotImplementedError("VPSSMgr::VPSSMgr::createInstallPDSS");
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}
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/*****************************************************************/
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doublereal VPSSMgr::minTemp(size_t k) const
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{
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if (k != npos) {
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return m_vptp_ptr->providePDSS(k)->minTemp();
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}
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return m_minTemp;
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}
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doublereal VPSSMgr::maxTemp(size_t k) const
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{
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if (k != npos) {
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return m_vptp_ptr->providePDSS(k)->maxTemp();
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}
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return m_maxTemp;
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}
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doublereal VPSSMgr::refPressure(size_t k) const
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{
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if (k != npos) {
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return m_vptp_ptr->providePDSS(k)->refPressure();
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}
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return m_p0;
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}
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PDSS_enumType VPSSMgr::reportPDSSType(int index) const
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{
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throw NotImplementedError("VPSSMgr::reportPDSSType()");
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}
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VPSSMgr_enumType VPSSMgr::reportVPSSMgrType() const
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{
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throw NotImplementedError("VPSSMgr::reportVPSSType()");
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}
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}
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