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[Thermo] Make SpeciesThermoInterpType objects default constructible

Browse source 
Also provide setters for all all parameters which were set by the
constructor.
This commit is contained in:
Ray Speth 2018-12-14 15:34:30 -05:00
parent aef101fee7
commit 3eaa32dea3
13 changed files with 294 additions and 113 deletions
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12
include/cantera/thermo/ConstCpPoly.h
View file

@ -43,7 +43,9 @@ namespace Cantera
class ConstCpPoly: public SpeciesThermoInterpType
{
public:
//! Normal constructor
ConstCpPoly();
//! Constructor with all input data
/*!
* @param tlow Minimum temperature
* @param thigh Maximum temperature
@ -58,6 +60,14 @@ public:
*/
ConstCpPoly(double tlow, double thigh, double pref, const double* coeffs);
/*!
* @param t0 \f$ T_0 \f$ [K]
* @param h0 \f$ h_k^o(T_0, p_{ref}) \f$ [J/kmol]
* @param s0 \f$ s_k^o(T_0, p_{ref}) \f$ [J/kmol/K]
* @param cp0 \f$ c_{p,k}^o(T_0, p_{ref}) \f$ [J/kmol/K]
*/
void setParameters(double t0, double h0, double s0, double cp0);
virtual int reportType() const {
return CONSTANT_CP;
}

38
include/cantera/thermo/Mu0Poly.h
View file

@ -73,11 +73,10 @@ class XML_Node;
class Mu0Poly: public SpeciesThermoInterpType
{
public:
//! Normal constructor
Mu0Poly();
//! Constructor with all input data
/*!
* In the constructor, we calculate and store the piecewise linear
* approximation to the thermodynamic functions.
*
* @param tlow Minimum temperature
* @param thigh Maximum temperature
* @param pref reference pressure (Pa).
@ -98,6 +97,18 @@ public:
*/
Mu0Poly(double tlow, double thigh, double pref, const double* coeffs);
//! Set parameters for \f$ \mu^o(T) \f$
/*!
* Calculates and stores the piecewise linear approximation to the
* thermodynamic functions.
*
* @param h0 Enthalpy at the reference temperature of 298.15 K [J/kmol]
* @param T_mu Map with temperature [K] as the keys and the Gibbs free
* energy [J/kmol] as the values. Must contain one point at
* 298.15 K.
*/
void setParameters(double h0, const std::map<double, double>& T_mu);
virtual int reportType() const {
return MU0_INTERP;
}
@ -145,25 +156,6 @@ protected:
//! Heat capacity at the points
vector_fp m_cp0_R_int;
private:
//! process the coefficients
/*!
* In the constructor, we calculate and store the piecewise linear
* approximation to the thermodynamic functions.
*
* @param coeffs coefficients. These are defined as follows:
* - coeffs[0] = number of points (integer)
* - coeffs[1] = \f$ h^o(298.15 K) \f$ (J/kmol)
* - coeffs[2] = \f$ T_1 \f$ (Kelvin)
* - coeffs[3] = \f$ \mu^o(T_1) \f$ (J/kmol)
* - coeffs[4] = \f$ T_2 \f$ (Kelvin)
* - coeffs[5] = \f$ \mu^o(T_2) \f$ (J/kmol)
* - coeffs[6] = \f$ T_3 \f$ (Kelvin)
* - coeffs[7] = \f$ \mu^o(T_3) \f$ (J/kmol)
* - ........
*/
void processCoeffs(const doublereal* coeffs);
};
//! Install a Mu0 polynomial thermodynamic reference state

7
include/cantera/thermo/Nasa9Poly1.h
View file

@ -61,7 +61,9 @@ namespace Cantera
class Nasa9Poly1 : public SpeciesThermoInterpType
{
public:
//! Normal constructor
Nasa9Poly1();
//! Constructor with all input data
/*!
* @param tlow Minimum temperature
* @param thigh Maximum temperature
@ -71,6 +73,9 @@ public:
*/
Nasa9Poly1(double tlow, double thigh, double pref, const double* coeffs);
//! Set the array of 9 polynomial coefficients
void setParameters(const vector_fp& coeffs);
virtual int reportType() const;
virtual size_t temperaturePolySize() const { return 7; }

12
include/cantera/thermo/Nasa9PolyMultiTempRegion.h
View file

@ -36,7 +36,9 @@ namespace Cantera
class Nasa9PolyMultiTempRegion : public SpeciesThermoInterpType
{
public:
//! Constructor used in templated instantiations
Nasa9PolyMultiTempRegion();
//! Constructor with all input data
/*!
* @param regionPts Vector of pointers to Nasa9Poly1 objects. These objects
* all refer to the temperature regions for the same species. The vector
@ -49,6 +51,14 @@ public:
*/
Nasa9PolyMultiTempRegion(std::vector<Nasa9Poly1*> &regionPts);
//! Set the array of polynomial coefficients for each temperature region
/*!
* @param regions Map where each key is the minimum temperature for a
* region and each value is the array of 9 polynomial
* coefficients for that region.
*/
void setParameters(const std::map<double, vector_fp>& regions);
virtual ~Nasa9PolyMultiTempRegion();
virtual int reportType() const;

14
include/cantera/thermo/NasaPoly1.h
View file

@ -45,7 +45,9 @@ namespace Cantera
class NasaPoly1 : public SpeciesThermoInterpType
{
public:
//! Normal constructor
NasaPoly1() : m_coeff(7), m_coeff5_orig(0.0) {}
//! Constructor with all input data
/*!
* @param tlow Minimum temperature
* @param thigh Maximum temperature
@ -60,6 +62,16 @@ public:
m_coeff5_orig = m_coeff[5];
}
//! Set array of 7 polynomial coefficients
void setParameters(const vector_fp& coeffs) {
if (coeffs.size() != 7) {
throw CanteraError("NasaPoly1::setParameters", "Array must contain "
"7 coefficients, but {} were given.", coeffs.size());
}
m_coeff = coeffs;
m_coeff5_orig = m_coeff[5];
}
virtual int reportType() const {
return NASA1;
}

28
include/cantera/thermo/NasaPoly2.h
View file

@ -48,7 +48,9 @@ namespace Cantera
class NasaPoly2 : public SpeciesThermoInterpType
{
public:
//! Full Constructor
NasaPoly2();
//! Constructor with all input data
/*!
* @param tlow output - Minimum temperature
* @param thigh output - Maximum temperature
@ -66,6 +68,30 @@ public:
mnp_high(coeffs[0], thigh, pref, coeffs + 1) {
}
virtual void setMinTemp(double Tmin) {
SpeciesThermoInterpType::setMinTemp(Tmin);
mnp_low.setMinTemp(Tmin);
}
virtual void setMaxTemp(double Tmax) {
SpeciesThermoInterpType::setMaxTemp(Tmax);
mnp_high.setMaxTemp(Tmax);
}
virtual void setRefPressure(double Pref) {
SpeciesThermoInterpType::setRefPressure(Pref);
mnp_low.setRefPressure(Pref);
mnp_high.setRefPressure(Pref);
}
/*!
* @param Tmid Temperature [K] at the boundary between the low and high
* temperature polynomials
* @param low Vector of 7 coefficients for the low temperature polynomial
* @param high Vector of 7 coefficients for the high temperature polynomial
*/
void setParameters(double Tmid, const vector_fp& low, const vector_fp& high);
virtual int reportType() const {
return NASA2;
}

51
include/cantera/thermo/ShomatePoly.h
View file

@ -57,7 +57,9 @@ namespace Cantera
class ShomatePoly : public SpeciesThermoInterpType
{
public:
//! Normal constructor
ShomatePoly() : m_coeff(7), m_coeff5_orig(0.0) {}
//! Constructor with all input data
/*!
* @param tlow Minimum temperature
* @param thigh Maximum temperature
@ -78,6 +80,19 @@ public:
m_coeff5_orig = m_coeff[5];
}
//! Set array of 7 polynomial coefficients. Input values are assumed to be
//! on a kJ/mol basis.
void setParameters(const vector_fp& coeffs) {
if (coeffs.size() != 7) {
throw CanteraError("ShomatePoly::setParameters", "Array must "
"contain 7 coefficients, but {} were given.", coeffs.size());
}
for (size_t i = 0; i < 7; i++) {
m_coeff[i] = coeffs[i] * 1000 / GasConstant;
}
m_coeff5_orig = m_coeff[5];
}
virtual int reportType() const {
return SHOMATE;
}
@ -210,7 +225,9 @@ protected:
class ShomatePoly2 : public SpeciesThermoInterpType
{
public:
//! Normal constructor
ShomatePoly2() : m_midT(0.0) {}
//! Constructor with all input data
/*!
* @param tlow Minimum temperature
* @param thigh Maximum temperature
@ -226,6 +243,36 @@ public:
{
}
virtual void setMinTemp(double Tmin) {
SpeciesThermoInterpType::setMinTemp(Tmin);
msp_low.setMinTemp(Tmin);
}
virtual void setMaxTemp(double Tmax) {
SpeciesThermoInterpType::setMaxTemp(Tmax);
msp_high.setMaxTemp(Tmax);
}
virtual void setRefPressure(double Pref) {
SpeciesThermoInterpType::setRefPressure(Pref);
msp_low.setRefPressure(Pref);
msp_high.setRefPressure(Pref);
}
/*!
* @param Tmid Temperature [K] at the boundary between the low and high
* temperature polynomials
* @param low Vector of 7 coefficients for the low temperature polynomial
* @param high Vector of 7 coefficients for the high temperature polynomial
*/
void setParameters(double Tmid, const vector_fp& low, const vector_fp& high) {
m_midT = Tmid;
msp_low.setMaxTemp(Tmid);
msp_high.setMinTemp(Tmid);
msp_low.setParameters(low);
msp_high.setParameters(high);
}
virtual int reportType() const {
return SHOMATE2;
}

15
include/cantera/thermo/SpeciesThermoInterpType.h
View file

@ -129,17 +129,32 @@ public:
return m_lowT;
}
//! Set the minimum temperature at which the thermo parameterization is valid
virtual void setMinTemp(double Tmin) {
m_lowT = Tmin;
}
//! Returns the maximum temperature that the thermo parameterization is
//! valid
virtual doublereal maxTemp() const {
return m_highT;
}
//! Set the maximum temperature at which the thermo parameterization is valid
virtual void setMaxTemp(double Tmax) {
m_highT = Tmax;
}
//! Returns the reference pressure (Pa)
virtual doublereal refPressure() const {
return m_Pref;
}
//! Set the reference pressure [Pa]
virtual void setRefPressure(double Pref) {
m_Pref = Pref;
}
//! Check for problems with the parameterization, and generate warnings or
//! throw and exception if any are found.
virtual void validate(const std::string& name) {}

24
src/thermo/ConstCpPoly.cpp
View file

@ -13,16 +13,30 @@
namespace Cantera
{
ConstCpPoly::ConstCpPoly()
: m_t0(0.0)
, m_cp0_R(0.0)
, m_h0_R(0.0)
, m_s0_R(0.0)
, m_logt0(0.0)
, m_h0_R_orig(0.0)
{
}
ConstCpPoly::ConstCpPoly(double tlow, double thigh, double pref,
const double* coeffs) :
SpeciesThermoInterpType(tlow, thigh, pref)
{
m_t0 = coeffs[0];
m_h0_R = coeffs[1] / GasConstant;
m_s0_R = coeffs[2] / GasConstant;
m_cp0_R = coeffs[3] / GasConstant;
setParameters(coeffs[0], coeffs[1], coeffs[2], coeffs[3]);
}
void ConstCpPoly::setParameters(double t0, double h0, double s0, double cp0)
{
m_t0 = t0;
m_logt0 = log(m_t0);
m_h0_R_orig = m_h0_R;
m_cp0_R = cp0 / GasConstant;
m_h0_R = h0 / GasConstant;
m_s0_R = s0 / GasConstant;
}
void ConstCpPoly::updateProperties(const doublereal* tt,

155
src/thermo/Mu0Poly.cpp
View file

@ -17,13 +17,89 @@ using namespace std;
namespace Cantera
{
Mu0Poly::Mu0Poly()
: m_numIntervals(0)
, m_H298(0.0)
{
}
Mu0Poly::Mu0Poly(double tlow, double thigh, double pref, const double* coeffs) :
SpeciesThermoInterpType(tlow, thigh, pref),
m_numIntervals(0),
m_H298(0.0)
{
processCoeffs(coeffs);
std::map<double, double> T_mu;
size_t nPoints = (size_t) coeffs[0];
for (size_t i = 0; i < nPoints; i++) {
T_mu[coeffs[2*i+2]] = coeffs[2*i+3];
}
setParameters(coeffs[1], T_mu);
}
void Mu0Poly::setParameters(double h0, const std::map<double, double>& T_mu)
{
size_t nPoints = T_mu.size();
if (nPoints < 2) {
throw CanteraError("Mu0Poly::setParameters", "nPoints must be >= 2");
}
m_numIntervals = nPoints - 1;
m_H298 = h0 / GasConstant;
// Distribute the data into the internal arrays, and find the index of the
// point at 298.15 K.
size_t iT298 = npos;
for (const auto& row : T_mu) {
double T1 = row.first;
if (T1 == 298.15) {
iT298 = m_t0_int.size();
}
m_t0_int.push_back(T1);
m_mu0_R_int.push_back(row.second / GasConstant);
}
if (iT298 == npos) {
throw CanteraError("Mu0Poly", "One temperature has to be 298.15");
}
// Resize according to the number of points
m_h0_R_int.resize(nPoints);
m_s0_R_int.resize(nPoints);
m_cp0_R_int.resize(nPoints);
// Starting from the interval with T298, we go up
m_h0_R_int[iT298] = m_H298;
m_s0_R_int[iT298] = - (m_mu0_R_int[iT298] - m_h0_R_int[iT298]) / m_t0_int[iT298];
for (size_t i = iT298; i < m_numIntervals; i++) {
double T1 = m_t0_int[i];
double s1 = m_s0_R_int[i];
double T2 = m_t0_int[i+1];
double deltaMu = m_mu0_R_int[i+1] - m_mu0_R_int[i];
double deltaT = T2 - T1;
double cpi = (deltaMu - T1 * s1 + T2 * s1) / (deltaT - T2 * log(T2/T1));
m_cp0_R_int[i] = cpi;
m_h0_R_int[i+1] = m_h0_R_int[i] + cpi * deltaT;
m_s0_R_int[i+1] = s1 + cpi * log(T2/T1);
m_cp0_R_int[i+1] = cpi;
}
// Starting from the interval with T298, we go down
if (iT298 != 0) {
m_h0_R_int[iT298] = m_H298;
m_s0_R_int[iT298] = - (m_mu0_R_int[iT298] - m_h0_R_int[iT298]) / m_t0_int[iT298];
for (size_t i = iT298 - 1; i != npos; i--) {
double T1 = m_t0_int[i];
double T2 = m_t0_int[i+1];
double s2 = m_s0_R_int[i+1];
double deltaMu = m_mu0_R_int[i+1] - m_mu0_R_int[i];
double deltaT = T2 - T1;
double cpi = (deltaMu - T1 * s2 + T2 * s2) / (deltaT - T1 * log(T2/T1));
m_cp0_R_int[i] = cpi;
m_h0_R_int[i] = m_h0_R_int[i+1] - cpi * deltaT;
m_s0_R_int[i] = s2 - cpi * log(T2/T1);
if (i == (m_numIntervals-1)) {
m_cp0_R_int[i+1] = cpi;
}
}
}
}
void Mu0Poly::updateProperties(const doublereal* tt, doublereal* cp_R,
@ -134,81 +210,4 @@ Mu0Poly* newMu0ThermoFromXML(const XML_Node& Mu0Node)
fpValue(Mu0Node["Pref"]), &c[0]);
}
void Mu0Poly::processCoeffs(const doublereal* coeffs)
{
size_t nPoints = (size_t) coeffs[0];
if (nPoints < 2) {
throw CanteraError("Mu0Poly",
"nPoints must be >= 2");
}
m_numIntervals = nPoints - 1;
m_H298 = coeffs[1] / GasConstant;
size_t iT298 = 0;
// Resize according to the number of points
m_t0_int.resize(nPoints);
m_h0_R_int.resize(nPoints);
m_s0_R_int.resize(nPoints);
m_cp0_R_int.resize(nPoints);
m_mu0_R_int.resize(nPoints);
// Calculate the T298 interval and make sure that the temperatures are
// strictly monotonic. Also distribute the data into the internal arrays.
bool ifound = false;
for (size_t i = 0, iindex = 2; i < nPoints; i++) {
double T1 = coeffs[iindex];
m_t0_int[i] = T1;
m_mu0_R_int[i] = coeffs[iindex+1] / GasConstant;
if (T1 == 298.15) {
iT298 = i;
ifound = true;
}
if (i < nPoints - 1 && coeffs[iindex+2] <= T1) {
throw CanteraError("Mu0Poly",
"Temperatures are not monotonic increasing");
}
iindex += 2;
}
if (!ifound) {
throw CanteraError("Mu0Poly",
"One temperature has to be 298.15");
}
// Starting from the interval with T298, we go up
m_h0_R_int[iT298] = m_H298;
m_s0_R_int[iT298] = - (m_mu0_R_int[iT298] - m_h0_R_int[iT298]) / m_t0_int[iT298];
for (size_t i = iT298; i < m_numIntervals; i++) {
double T1 = m_t0_int[i];
double s1 = m_s0_R_int[i];
double T2 = m_t0_int[i+1];
double deltaMu = m_mu0_R_int[i+1] - m_mu0_R_int[i];
double deltaT = T2 - T1;
double cpi = (deltaMu - T1 * s1 + T2 * s1) / (deltaT - T2 * log(T2/T1));
m_cp0_R_int[i] = cpi;
m_h0_R_int[i+1] = m_h0_R_int[i] + cpi * deltaT;
m_s0_R_int[i+1] = s1 + cpi * log(T2/T1);
m_cp0_R_int[i+1] = cpi;
}
// Starting from the interval with T298, we go down
if (iT298 != 0) {
m_h0_R_int[iT298] = m_H298;
m_s0_R_int[iT298] = - (m_mu0_R_int[iT298] - m_h0_R_int[iT298]) / m_t0_int[iT298];
for (size_t i = iT298 - 1; i != npos; i--) {
double T1 = m_t0_int[i];
double T2 = m_t0_int[i+1];
double s2 = m_s0_R_int[i+1];
double deltaMu = m_mu0_R_int[i+1] - m_mu0_R_int[i];
double deltaT = T2 - T1;
double cpi = (deltaMu - T1 * s2 + T2 * s2) / (deltaT - T1 * log(T2/T1));
m_cp0_R_int[i] = cpi;
m_h0_R_int[i] = m_h0_R_int[i+1] - cpi * deltaT;
m_s0_R_int[i] = s2 - cpi * log(T2/T1);
if (i == (m_numIntervals-1)) {
m_cp0_R_int[i+1] = cpi;
}
}
}
}
}

14
src/thermo/Nasa9Poly1.cpp
View file

@ -17,6 +17,11 @@
namespace Cantera
{
Nasa9Poly1::Nasa9Poly1()
: m_coeff(9)
{
}
Nasa9Poly1::Nasa9Poly1(double tlow, double thigh, double pref,
const double* coeffs) :
SpeciesThermoInterpType(tlow, thigh, pref),
@ -24,6 +29,15 @@ Nasa9Poly1::Nasa9Poly1(double tlow, double thigh, double pref,
{
}
void Nasa9Poly1::setParameters(const vector_fp &coeffs)
{
if (coeffs.size() != 9) {
throw CanteraError("Nasa9Poly1::setParameters", "Array must contain "
"9 coefficients, but {} were given.", coeffs.size());
}
m_coeff = coeffs;
}
int Nasa9Poly1::reportType() const
{
return NASA9;

23
src/thermo/Nasa9PolyMultiTempRegion.cpp
View file

@ -22,6 +22,11 @@ using namespace std;
namespace Cantera
{
Nasa9PolyMultiTempRegion::Nasa9PolyMultiTempRegion()
: m_currRegion(0)
{
}
Nasa9PolyMultiTempRegion::Nasa9PolyMultiTempRegion(vector<Nasa9Poly1*>& regionPts) :
m_currRegion(0)
{
@ -52,6 +57,24 @@ Nasa9PolyMultiTempRegion::Nasa9PolyMultiTempRegion(vector<Nasa9Poly1*>& regionPt
}
}
void Nasa9PolyMultiTempRegion::setParameters(const std::map<double, vector_fp>& regions)
{
m_regionPts.clear();
m_lowerTempBounds.clear();
for (const auto& region : regions) {
m_lowerTempBounds.push_back(region.first);
Nasa9Poly1* poly = new Nasa9Poly1;
poly->setRefPressure(refPressure());
poly->setMinTemp(region.first);
poly->setParameters(region.second);
if (!m_regionPts.empty()) {
m_regionPts.back()->setMaxTemp(region.first);
}
m_regionPts.emplace_back(poly);
}
m_regionPts.back()->setMaxTemp(maxTemp());
}
Nasa9PolyMultiTempRegion::~Nasa9PolyMultiTempRegion()
{
}

14
src/thermo/NasaPoly2.cpp
View file

@ -7,6 +7,20 @@
namespace Cantera {
NasaPoly2::NasaPoly2()
: m_midT(0)
{
}
void NasaPoly2::setParameters(double Tmid, const vector_fp& low,
const vector_fp& high) {
m_midT = Tmid;
mnp_low.setMaxTemp(Tmid);
mnp_high.setMinTemp(Tmid);
mnp_low.setParameters(low);
mnp_high.setParameters(high);
}
void NasaPoly2::validate(const std::string& name)
{
if (thermo_warnings_suppressed()) {