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Clean up implementation of GeneralSpeciesThermo

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This commit is contained in:
Ray Speth 2014-10-15 02:03:01 +00:00
parent 5166336a32
commit 6c3fc200b6
2 changed files with 55 additions and 103 deletions
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40
include/cantera/thermo/GeneralSpeciesThermo.h
View file

@ -132,40 +132,34 @@ private:
* @return pointer to the SpeciesThermoInterpType object.
*/
SpeciesThermoInterpType* provideSTIT(size_t k);
const SpeciesThermoInterpType* provideSTIT(size_t k) const;
protected:
/**
* This is the main unknown in the object. It is
* a list of pointers to type SpeciesThermoInterpType.
* Note, this object owns the objects, so they are deleted
* in the destructor of this object.
* Note, that in some instances, m_sp[k] = 0, e.g., no
* SpeciesThermoInterpType is installed for one or more
* species. These cases must be handled by the calling
* routine.
*/
std::map<int, std::vector<SpeciesThermoInterpType*> > m_sp;
void clear(); //<! Delete owned SpeciesThermoInterpType objects.
mutable std::map<int, std::vector<double> > m_tpoly;
protected:
typedef std::map<int, std::vector<SpeciesThermoInterpType*> > STIT_map;
typedef std::map<int, std::vector<double> > tpoly_map;
/**
* This is the main unknown in the object. It contains pointers to
* SpeciesThermoInterpType objects, sorted by the parameterization type.
* This object owns the SpeciesThermoInterpType objects, so they are deleted
* in the destructor of this object.
*/
STIT_map m_sp;
//! Temperature polynomials for each thermo parameterization
mutable tpoly_map m_tpoly;
std::map<size_t, std::pair<int, size_t> > m_speciesLoc;
//! Maximum value of the lowest temperature
doublereal m_tlow_max;
doublereal m_tlow_max;
//! Minimum value of the highest temperature
doublereal m_thigh_min;
doublereal m_thigh_min;
//! reference pressure (Pa)
doublereal m_p0;
/**
* Internal variable indicating the length of the
* number of species in the phase.
*/
size_t m_kk;
doublereal m_p0;
//! Make the class VPSSMgr a friend because we need to access
//! the function provideSTIT()

118
src/thermo/GeneralSpeciesThermo.cpp
View file

@ -13,11 +13,7 @@
#include "cantera/thermo/ConstCpPoly.h"
#include "cantera/thermo/Mu0Poly.h"
#include "cantera/thermo/AdsorbateThermo.h"
#include "cantera/thermo/SpeciesThermoFactory.h"
#include "cantera/thermo/StatMech.h"
#include <iostream>
using namespace std;
namespace Cantera
{
@ -25,30 +21,21 @@ GeneralSpeciesThermo::GeneralSpeciesThermo() :
SpeciesThermo(),
m_tlow_max(0.0),
m_thigh_min(1.0E30),
m_p0(OneAtm),
m_kk(0)
m_p0(OneAtm)
{
m_tlow_max = 0.0;
m_thigh_min = 1.0E30;
}
GeneralSpeciesThermo::GeneralSpeciesThermo(const GeneralSpeciesThermo& b) :
m_tpoly(b.m_tpoly),
m_tlow_max(b.m_tlow_max),
m_thigh_min(b.m_thigh_min),
m_kk(b.m_kk)
m_p0(b.m_p0)
{
// Delete current SpeciesThermoInterpType objects
std::map<int, std::vector<SpeciesThermoInterpType*> >::const_iterator iter;
for (iter = m_sp.begin(); iter != m_sp.end(); iter++) {
for (size_t k = 0; k < iter->second.size(); k++) {
delete iter->second[k];
}
}
m_sp.clear();
clear();
// Copy SpeciesThermoInterpTypes from 'b'
for (iter = b.m_sp.begin(); iter != b.m_sp.end(); iter++) {
for (STIT_map::const_iterator iter = b.m_sp.begin();
iter != b.m_sp.end();
iter++) {
for (size_t k = 0; k < iter->second.size(); k++) {
const SpeciesThermoInterpType* spec = iter->second[k];
m_sp[iter->first].push_back(spec->duplMyselfAsSpeciesThermoInterpType());
@ -62,18 +49,11 @@ GeneralSpeciesThermo::operator=(const GeneralSpeciesThermo& b)
if (&b == this) {
return *this;
}
// Delete current SpeciesThermoInterpType objects
std::map<int, std::vector<SpeciesThermoInterpType*> >::const_iterator iter;
for (iter = m_sp.begin(); iter != m_sp.end(); iter++) {
for (size_t k = 0; k < iter->second.size(); k++) {
delete iter->second[k];
}
}
m_sp.clear();
clear();
// Copy SpeciesThermoInterpType objects from 'b'
for (iter = b.m_sp.begin(); iter != b.m_sp.end(); iter++) {
for (STIT_map::const_iterator iter = b.m_sp.begin();
iter != b.m_sp.end();
iter++) {
for (size_t k = 0; k < iter->second.size(); k++) {
const SpeciesThermoInterpType* spec = iter->second[k];
m_sp[iter->first].push_back(spec->duplMyselfAsSpeciesThermoInterpType());
@ -83,7 +63,6 @@ GeneralSpeciesThermo::operator=(const GeneralSpeciesThermo& b)
m_tpoly = b.m_tpoly;
m_tlow_max = b.m_tlow_max;
m_thigh_min = b.m_thigh_min;
m_kk = b.m_kk;
m_p0 = b.m_p0;
return *this;
@ -91,14 +70,7 @@ GeneralSpeciesThermo::operator=(const GeneralSpeciesThermo& b)
GeneralSpeciesThermo::~GeneralSpeciesThermo()
{
for (std::map<int, std::vector<SpeciesThermoInterpType*> >::iterator iter=m_sp.begin();
iter != m_sp.end();
iter++) {
std::vector<SpeciesThermoInterpType*>& sp = iter->second;
for (size_t k = 0; k < sp.size(); k++) {
delete sp[k];
}
}
clear();
}
SpeciesThermo*
@ -107,6 +79,18 @@ GeneralSpeciesThermo::duplMyselfAsSpeciesThermo() const
return new GeneralSpeciesThermo(*this);
}
void GeneralSpeciesThermo::clear()
{
for (STIT_map::const_iterator iter = m_sp.begin();
iter != m_sp.end();
iter++) {
for (size_t k = 0; k < iter->second.size(); k++) {
delete iter->second[k];
}
}
m_sp.clear();
}
void GeneralSpeciesThermo::install(const std::string& name,
size_t index,
int type,
@ -115,25 +99,15 @@ void GeneralSpeciesThermo::install(const std::string& name,
doublereal maxTemp_,
doublereal refPressure_)
{
/*
* Resize the arrays if necessary, filling the empty
* slots with the zero pointer.
*/
if (minTemp_ <= 0.0) {
throw CanteraError("Error in GeneralSpeciesThermo.cpp",
" Cannot take 0 tmin as input. \n\n");
}
if (index >= m_kk) {
m_kk = index+1;
throw CanteraError("GeneralSpeciesThermo::install",
"T_min must be positive");
}
/*
* Create the necessary object
*/
SpeciesThermoInterpType* sp;
SpeciesThermoInterpType* sp;
switch (type) {
case NASA1:
sp = new NasaPoly1(index, minTemp_, maxTemp_, refPressure_, c);
@ -162,9 +136,8 @@ void GeneralSpeciesThermo::install(const std::string& name,
sp = new Adsorbate(index, minTemp_, maxTemp_, refPressure_, c);
break;
default:
throw UnknownSpeciesThermoModel(
"GeneralSpeciesThermo::install",
"unknown species type", int2str(type));
throw CanteraError("GeneralSpeciesThermo::install",
"unknown species type: " + int2str(type));
}
install_STIT(sp);
@ -172,33 +145,24 @@ void GeneralSpeciesThermo::install(const std::string& name,
void GeneralSpeciesThermo::install_STIT(SpeciesThermoInterpType* stit_ptr)
{
/*
* Resize the arrays if necessary, filling the empty
* slots with the zero pointer.
*/
if (!stit_ptr) {
throw CanteraError("GeneralSpeciesThermo::install_STIT",
"zero pointer");
}
size_t index = stit_ptr->speciesIndex();
if (index >= m_kk) {
m_kk = index+1;
}
AssertThrow(m_speciesLoc.find(index) == m_speciesLoc.end(),
"Index position isn't null, duplication of assignment: " + int2str(index));
int type = stit_ptr->reportType();
m_speciesLoc[index] = make_pair(type, m_sp[type].size());
m_speciesLoc[index] = std::make_pair(type, m_sp[type].size());
m_sp[type].push_back(stit_ptr);
if (m_sp[type].size() == 1) {
m_tpoly[type].resize(stit_ptr->temperaturePolySize());
}
/*
* Calculate max and min
*/
m_tlow_max = max(stit_ptr->minTemp(), m_tlow_max);
m_thigh_min = min(stit_ptr->maxTemp(), m_thigh_min);
// Calculate max and min T
m_tlow_max = std::max(stit_ptr->minTemp(), m_tlow_max);
m_thigh_min = std::min(stit_ptr->maxTemp(), m_thigh_min);
markInstalled(index);
}
@ -221,10 +185,10 @@ void GeneralSpeciesThermo::update_one(size_t k, doublereal t, doublereal* cp_R,
void GeneralSpeciesThermo::update(doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const
{
map<int, vector<SpeciesThermoInterpType*> >::const_iterator iter = m_sp.begin();
map<int, vector<double> >::iterator jter = m_tpoly.begin();
STIT_map::const_iterator iter = m_sp.begin();
tpoly_map::iterator jter = m_tpoly.begin();
for (; iter != m_sp.end(); iter++, jter++) {
const vector<SpeciesThermoInterpType*>& species = iter->second;
const std::vector<SpeciesThermoInterpType*>& species = iter->second;
double* tpoly = &jter->second[0];
species[0]->updateTemperaturePoly(t, tpoly);
for (size_t k = 0; k < species.size(); k++) {
@ -262,9 +226,7 @@ void GeneralSpeciesThermo::reportParams(size_t index, int& type,
doublereal GeneralSpeciesThermo::minTemp(size_t k) const
{
if (k == npos) {
return m_tlow_max;
} else {
if (k != npos) {
const SpeciesThermoInterpType* sp = provideSTIT(k);
if (sp) {
return sp->minTemp();
@ -275,9 +237,7 @@ doublereal GeneralSpeciesThermo::minTemp(size_t k) const
doublereal GeneralSpeciesThermo::maxTemp(size_t k) const
{
if (k == npos) {
return m_thigh_min;
} else {
if (k != npos) {
const SpeciesThermoInterpType* sp = provideSTIT(k);
if (sp) {
return sp->maxTemp();
@ -288,9 +248,7 @@ doublereal GeneralSpeciesThermo::maxTemp(size_t k) const
doublereal GeneralSpeciesThermo::refPressure(size_t k) const
{
if (k == npos) {
return m_p0;
} else {
if (k != npos) {
const SpeciesThermoInterpType* sp = provideSTIT(k);
if (sp) {
return sp->refPressure();