[Thermo] Improve performance of GeneralSpeciesThermo
Compute the temperature polynomial only once for each parameterization type. By doing this, we essentially get performance parity with the specialized SpeciesThermo types (NasaThermo, ShomateThermo, SimpleThermo).
This commit is contained in:
Ray Speth
parent
227b342d1b
commit
0da3424249
2 changed files with 105 additions and 71 deletions
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@ -133,6 +133,8 @@ private:
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*/
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SpeciesThermoInterpType* provideSTIT(size_t k);
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const SpeciesThermoInterpType* provideSTIT(size_t k) const;
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protected:
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/**
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* This is the main unknown in the object. It is
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@ -144,7 +146,11 @@ protected:
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* species. These cases must be handled by the calling
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* routine.
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*/
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std::vector<SpeciesThermoInterpType*> m_sp;
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std::map<int, std::vector<SpeciesThermoInterpType*> > m_sp;
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mutable std::map<int, std::vector<double> > m_tpoly;
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std::map<size_t, std::pair<int, size_t> > m_speciesLoc;
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//! Maximum value of the lowest temperature
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doublereal m_tlow_max;
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@ -33,15 +33,25 @@ GeneralSpeciesThermo::GeneralSpeciesThermo() :
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}
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GeneralSpeciesThermo::GeneralSpeciesThermo(const GeneralSpeciesThermo& b) :
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m_tpoly(b.m_tpoly),
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m_tlow_max(b.m_tlow_max),
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m_thigh_min(b.m_thigh_min),
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m_kk(b.m_kk)
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{
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m_sp.resize(m_kk, 0);
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for (size_t k = 0; k < m_kk; k++) {
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SpeciesThermoInterpType* bk = b.m_sp[k];
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if (bk) {
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m_sp[k] = bk->duplMyselfAsSpeciesThermoInterpType();
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// Delete current SpeciesThermoInterpType objects
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std::map<int, std::vector<SpeciesThermoInterpType*> >::const_iterator iter;
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for (iter = m_sp.begin(); iter != m_sp.end(); iter++) {
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for (size_t k = 0; k < iter->second.size(); k++) {
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delete iter->second[k];
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}
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}
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m_sp.clear();
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// Copy SpeciesThermoInterpTypes from 'b'
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for (iter = b.m_sp.begin(); iter != b.m_sp.end(); iter++) {
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for (size_t k = 0; k < iter->second.size(); k++) {
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const SpeciesThermoInterpType* spec = iter->second[k];
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m_sp[iter->first].push_back(spec->duplMyselfAsSpeciesThermoInterpType());
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}
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}
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}
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@ -49,29 +59,45 @@ GeneralSpeciesThermo::GeneralSpeciesThermo(const GeneralSpeciesThermo& b) :
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GeneralSpeciesThermo&
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GeneralSpeciesThermo::operator=(const GeneralSpeciesThermo& b)
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{
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if (&b != this) {
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m_tlow_max = b.m_tlow_max;
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m_thigh_min = b.m_thigh_min;
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if (&b == this) {
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return *this;
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}
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for (size_t k = 0; k < m_kk; k++) {
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delete m_sp[k];
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}
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m_kk = b.m_kk;
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m_sp.assign(m_kk, 0);
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for (size_t k = 0; k < m_kk; k++) {
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SpeciesThermoInterpType* bk = b.m_sp[k];
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if (bk) {
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m_sp[k] = bk->duplMyselfAsSpeciesThermoInterpType();
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}
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// Delete current SpeciesThermoInterpType objects
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std::map<int, std::vector<SpeciesThermoInterpType*> >::const_iterator iter;
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for (iter = m_sp.begin(); iter != m_sp.end(); iter++) {
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for (size_t k = 0; k < iter->second.size(); k++) {
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delete iter->second[k];
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}
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}
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m_sp.clear();
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// Copy SpeciesThermoInterpType objects from 'b'
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for (iter = b.m_sp.begin(); iter != b.m_sp.end(); iter++) {
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for (size_t k = 0; k < iter->second.size(); k++) {
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const SpeciesThermoInterpType* spec = iter->second[k];
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m_sp[iter->first].push_back(spec->duplMyselfAsSpeciesThermoInterpType());
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}
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}
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m_tpoly = b.m_tpoly;
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m_tlow_max = b.m_tlow_max;
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m_thigh_min = b.m_thigh_min;
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m_kk = b.m_kk;
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m_p0 = b.m_p0;
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return *this;
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}
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GeneralSpeciesThermo::~GeneralSpeciesThermo()
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{
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for (size_t k = 0; k < m_kk; k++) {
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delete m_sp[k];
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for (std::map<int, std::vector<SpeciesThermoInterpType*> >::iterator iter=m_sp.begin();
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iter != m_sp.end();
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iter++) {
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std::vector<SpeciesThermoInterpType*>& sp = iter->second;
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for (size_t k = 0; k < sp.size(); k++) {
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delete sp[k];
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}
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}
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}
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@ -100,7 +126,6 @@ void GeneralSpeciesThermo::install(const std::string& name,
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}
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if (index >= m_kk) {
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m_sp.resize(index+1, 0);
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m_kk = index+1;
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}
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@ -108,55 +133,40 @@ void GeneralSpeciesThermo::install(const std::string& name,
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* Create the necessary object
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*/
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SpeciesThermoInterpType* sp;
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switch (type) {
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case NASA1:
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m_sp[index] = new NasaPoly1(index, minTemp_, maxTemp_,
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refPressure_, c);
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sp = new NasaPoly1(index, minTemp_, maxTemp_, refPressure_, c);
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break;
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case SHOMATE1:
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m_sp[index] = new ShomatePoly(index, minTemp_, maxTemp_,
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refPressure_, c);
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sp = new ShomatePoly(index, minTemp_, maxTemp_, refPressure_, c);
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break;
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case CONSTANT_CP:
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case SIMPLE:
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m_sp[index] = new ConstCpPoly(index, minTemp_, maxTemp_,
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refPressure_, c);
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sp = new ConstCpPoly(index, minTemp_, maxTemp_, refPressure_, c);
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break;
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case MU0_INTERP:
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m_sp[index] = new Mu0Poly(index, minTemp_, maxTemp_,
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refPressure_, c);
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sp = new Mu0Poly(index, minTemp_, maxTemp_, refPressure_, c);
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break;
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case SHOMATE2:
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m_sp[index] = new ShomatePoly2(index, minTemp_, maxTemp_,
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refPressure_, c);
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sp = new ShomatePoly2(index, minTemp_, maxTemp_, refPressure_, c);
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break;
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case NASA2:
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m_sp[index] = new NasaPoly2(index, minTemp_, maxTemp_,
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refPressure_, c);
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sp = new NasaPoly2(index, minTemp_, maxTemp_, refPressure_, c);
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break;
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case STAT:
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m_sp[index] = new StatMech(index, minTemp_, maxTemp_,
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refPressure_, c, name);
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sp = new StatMech(index, minTemp_, maxTemp_, refPressure_, c, name);
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break;
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case ADSORBATE:
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m_sp[index] = new Adsorbate(index, minTemp_, maxTemp_,
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refPressure_, c);
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sp = new Adsorbate(index, minTemp_, maxTemp_, refPressure_, c);
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break;
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default:
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throw UnknownSpeciesThermoModel(
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"GeneralSpeciesThermo::install",
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"unknown species type", int2str(type));
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break;
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}
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if (!m_sp[index]) {
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cout << "Null m_sp... index = " << index << endl;
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cout << "type = " << type << endl;
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}
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m_tlow_max = max(minTemp_, m_tlow_max);
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m_thigh_min = min(maxTemp_, m_thigh_min);
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markInstalled(index);
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install_STIT(sp);
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}
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void GeneralSpeciesThermo::install_STIT(SpeciesThermoInterpType* stit_ptr)
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@ -171,15 +181,17 @@ void GeneralSpeciesThermo::install_STIT(SpeciesThermoInterpType* stit_ptr)
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}
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size_t index = stit_ptr->speciesIndex();
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if (index >= m_kk) {
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m_sp.resize(index+1, 0);
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m_kk = index+1;
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}
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AssertThrow(m_sp[index] == 0,
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AssertThrow(m_speciesLoc.find(index) == m_speciesLoc.end(),
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"Index position isn't null, duplication of assignment: " + int2str(index));
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/*
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* Now, simply assign the position
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*/
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m_sp[index] = stit_ptr;
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int type = stit_ptr->reportType();
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m_speciesLoc[index] = make_pair(type, m_sp[type].size());
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m_sp[type].push_back(stit_ptr);
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if (m_sp[type].size() == 1) {
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m_tpoly[type].resize(stit_ptr->temperaturePolySize());
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}
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/*
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* Calculate max and min
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@ -199,7 +211,7 @@ void GeneralSpeciesThermo::installPDSShandler(size_t k, PDSS* PDSS_ptr,
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void GeneralSpeciesThermo::update_one(size_t k, doublereal t, doublereal* cp_R,
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doublereal* h_RT, doublereal* s_R) const
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{
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SpeciesThermoInterpType* sp_ptr = m_sp[k];
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const SpeciesThermoInterpType* sp_ptr = provideSTIT(k);
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if (sp_ptr) {
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sp_ptr->updatePropertiesTemp(t, cp_R, h_RT, s_R);
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}
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@ -208,21 +220,21 @@ void GeneralSpeciesThermo::update_one(size_t k, doublereal t, doublereal* cp_R,
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void GeneralSpeciesThermo::update(doublereal t, doublereal* cp_R,
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doublereal* h_RT, doublereal* s_R) const
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{
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vector<SpeciesThermoInterpType*>::const_iterator _begin, _end;
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_begin = m_sp.begin();
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_end = m_sp.end();
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SpeciesThermoInterpType* sp_ptr = 0;
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for (; _begin != _end; ++_begin) {
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sp_ptr = *(_begin);
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if (sp_ptr) {
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sp_ptr->updatePropertiesTemp(t, cp_R, h_RT, s_R);
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map<int, vector<SpeciesThermoInterpType*> >::const_iterator iter = m_sp.begin();
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map<int, vector<double> >::iterator jter = m_tpoly.begin();
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for (; iter != m_sp.end(); iter++, jter++) {
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const vector<SpeciesThermoInterpType*>& species = iter->second;
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double* tpoly = &jter->second[0];
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species[0]->updateTemperaturePoly(t, tpoly);
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for (size_t k = 0; k < species.size(); k++) {
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species[k]->updateProperties(tpoly, cp_R, h_RT, s_R);
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}
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}
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}
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int GeneralSpeciesThermo::reportType(size_t index) const
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{
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SpeciesThermoInterpType* sp = m_sp[index];
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const SpeciesThermoInterpType* sp = provideSTIT(index);
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if (sp) {
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return sp->reportType();
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}
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@ -233,7 +245,7 @@ void GeneralSpeciesThermo::reportParams(size_t index, int& type,
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doublereal* const c, doublereal& minTemp_, doublereal& maxTemp_,
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doublereal& refPressure_) const
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{
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SpeciesThermoInterpType* sp = m_sp[index];
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const SpeciesThermoInterpType* sp = provideSTIT(index);
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size_t n;
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if (sp) {
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sp->reportParameters(n, type, minTemp_, maxTemp_,
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@ -252,7 +264,7 @@ doublereal GeneralSpeciesThermo::minTemp(size_t k) const
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if (k == npos) {
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return m_tlow_max;
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} else {
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SpeciesThermoInterpType* sp = m_sp[k];
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const SpeciesThermoInterpType* sp = provideSTIT(k);
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if (sp) {
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return sp->minTemp();
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}
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@ -265,7 +277,7 @@ doublereal GeneralSpeciesThermo::maxTemp(size_t k) const
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if (k == npos) {
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return m_thigh_min;
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} else {
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SpeciesThermoInterpType* sp = m_sp[k];
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const SpeciesThermoInterpType* sp = provideSTIT(k);
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if (sp) {
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return sp->maxTemp();
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}
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@ -278,7 +290,7 @@ doublereal GeneralSpeciesThermo::refPressure(size_t k) const
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if (k == npos) {
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return m_p0;
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} else {
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SpeciesThermoInterpType* sp = m_sp[k];
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const SpeciesThermoInterpType* sp = provideSTIT(k);
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if (sp) {
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return sp->refPressure();
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}
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@ -288,12 +300,28 @@ doublereal GeneralSpeciesThermo::refPressure(size_t k) const
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SpeciesThermoInterpType* GeneralSpeciesThermo::provideSTIT(size_t k)
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{
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return m_sp[k];
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try {
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const std::pair<int, size_t>& loc = getValue(m_speciesLoc, k);
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return getValue(m_sp, loc.first)[loc.second];
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} catch (std::out_of_range&) {
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return 0;
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}
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}
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const SpeciesThermoInterpType* GeneralSpeciesThermo::provideSTIT(size_t k) const
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{
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try {
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const std::pair<int, size_t>& loc = getValue(m_speciesLoc, k);
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return getValue(m_sp, loc.first)[loc.second];
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} catch (std::out_of_range&) {
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return 0;
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}
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}
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doublereal GeneralSpeciesThermo::reportOneHf298(const size_t k) const
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{
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SpeciesThermoInterpType* sp_ptr = m_sp[k];
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const SpeciesThermoInterpType* sp_ptr = provideSTIT(k);
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doublereal h = -1.0;
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if (sp_ptr) {
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h = sp_ptr->reportHf298(0);
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@ -303,7 +331,7 @@ doublereal GeneralSpeciesThermo::reportOneHf298(const size_t k) const
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void GeneralSpeciesThermo::modifyOneHf298(const size_t k, const doublereal Hf298New)
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{
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SpeciesThermoInterpType* sp_ptr = m_sp[k];
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SpeciesThermoInterpType* sp_ptr = provideSTIT(k);
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if (sp_ptr) {
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sp_ptr->modifyOneHf298(k, Hf298New);
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}
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