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Added Nasa polynomial routines to doxygen docs.
This commit is contained in:
Harry Moffat 2007-02-14 00:51:03 +00:00
parent 919745fcc9
commit a0b569d49f
5 changed files with 918 additions and 629 deletions
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397
Cantera/src/NasaPoly1.h
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@ -18,191 +18,256 @@
namespace Cantera {
/**
* The NASA polynomial parameterization for one temperature range.
* This parameterization expresses the heat capacity as a
* fourth-order polynomial. Note that this is the form used in the
* 1971 NASA equilibrium program and by the Chemkin software
* package, but differs from the form used in the more recent NASA
* equilibrium program.
*
* Seven coefficients \f$(a_0,\dots,a_6)\f$ are used to represent
* \f$ c_p^0(T)\f$, \f$ h^0(T)\f$, and \f$ s^0(T) \f$ as
* polynomials in \f$ T \f$ :
* \f[
* \frac{c_p(T)}{R} = a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4
* \f]
* \f[
* \frac{h^0(T)}{RT} = a_0 + \frac{a_1}{2} T + \frac{a_2}{3} T^2
* + \frac{a_3}{4} T^3 + \frac{a_4}{5} T^4 + \frac{a_5}{T}.
* \f]
* \f[
* \frac{s^0(T)}{R} = a_0\ln T + a_1 T + \frac{a_2}{2} T^2
+ \frac{a_3}{3} T^3 + \frac{a_4}{4} T^4 + a_6.
* \f]
*
* This class is designed specifically for use by class NasaThermo.
* @ingroup spthermo
/**
* The NASA polynomial parameterization for one temperature range.
* This parameterization expresses the heat capacity as a
* fourth-order polynomial. Note that this is the form used in the
* 1971 NASA equilibrium program and by the Chemkin software
* package, but differs from the form used in the more recent NASA
* equilibrium program.
*
* Seven coefficients \f$(a_0,\dots,a_6)\f$ are used to represent
* \f$ c_p^0(T)\f$, \f$ h^0(T)\f$, and \f$ s^0(T) \f$ as
* polynomials in \f$ T \f$ :
* \f[
* \frac{c_p(T)}{R} = a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4
* \f]
* \f[
* \frac{h^0(T)}{RT} = a_0 + \frac{a_1}{2} T + \frac{a_2}{3} T^2
* + \frac{a_3}{4} T^3 + \frac{a_4}{5} T^4 + \frac{a_5}{T}.
* \f]
* \f[
* \frac{s^0(T)}{R} = a_0\ln T + a_1 T + \frac{a_2}{2} T^2
+ \frac{a_3}{3} T^3 + \frac{a_4}{4} T^4 + a_6.
* \f]
*
* This class is designed specifically for use by class NasaThermo.
* @ingroup spthermo
*/
class NasaPoly1 : public SpeciesThermoInterpType {
public:
//! Empty constructor
NasaPoly1()
: m_lowT(0.0), m_highT (0.0),
m_Pref(0.0), m_index (0), m_coeff(array_fp(7)) {}
//! full constructor
/*!
* @param n Species index
* @param tlow Minimum temperature
* @param thigh Maximum temperature
* @param pref reference pressure (Pa).
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*/
class NasaPoly1 : public SpeciesThermoInterpType {
NasaPoly1(int n, doublereal tlow, doublereal thigh, doublereal pref,
const doublereal* coeffs) :
m_lowT (tlow),
m_highT (thigh),
m_Pref (pref),
m_index (n),
m_coeff (array_fp(7)) {
std::copy(coeffs, coeffs + 7, m_coeff.begin());
}
public:
//! copy constructor
/*!
* @param b object to be copied
*/
NasaPoly1(const NasaPoly1& b) :
m_lowT (b.m_lowT),
m_highT (b.m_highT),
m_Pref (b.m_Pref),
m_index (b.m_index),
m_coeff (array_fp(7)) {
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 7,
m_coeff.begin());
}
NasaPoly1()
: m_lowT(0.0), m_highT (0.0),
m_Pref(0.0), m_index (0), m_coeff(array_fp(7)) {}
//! assignment operator
/*!
* @param b object to be copied
*/
NasaPoly1& operator=(const NasaPoly1& b) {
if (&b != this) {
m_lowT = b.m_lowT;
m_highT = b.m_highT;
m_Pref = b.m_Pref;
m_index = b.m_index;
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 7,
m_coeff.begin());
}
return *this;
}
NasaPoly1(int n, doublereal tlow, doublereal thigh, doublereal pref,
const doublereal* coeffs) :
m_lowT (tlow),
m_highT (thigh),
m_Pref (pref),
m_index (n),
m_coeff (array_fp(7)) {
std::copy(coeffs, coeffs + 7, m_coeff.begin());
}
//! Destructor
virtual ~NasaPoly1(){}
NasaPoly1(const NasaPoly1& b) :
m_lowT (b.m_lowT),
m_highT (b.m_highT),
m_Pref (b.m_Pref),
m_index (b.m_index),
m_coeff (array_fp(7)) {
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 7,
m_coeff.begin());
}
//! duplicator
virtual SpeciesThermoInterpType *
duplMyselfAsSpeciesThermoInterpType() const {
NasaPoly1* np = new NasaPoly1(*this);
return (SpeciesThermoInterpType *) np;
}
NasaPoly1& operator=(const NasaPoly1& b) {
if (&b != this) {
m_lowT = b.m_lowT;
m_highT = b.m_highT;
m_Pref = b.m_Pref;
m_index = b.m_index;
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 7,
m_coeff.begin());
}
return *this;
}
//! Returns the minimum temperature that the thermo
//! parameterization is valid
virtual doublereal minTemp() const { return m_lowT;}
virtual ~NasaPoly1(){}
//! Returns the maximum temperature that the thermo
//! parameterization is valid
virtual doublereal maxTemp() const { return m_highT;}
virtual SpeciesThermoInterpType *
duplMyselfAsSpeciesThermoInterpType() const {
NasaPoly1* np = new NasaPoly1(*this);
return (SpeciesThermoInterpType *) np;
}
//! Returns the reference pressure (Pa)
virtual doublereal refPressure() const { return m_Pref; }
//! Returns an integer representing the type of parameterization
virtual int reportType() const { return NASA1; }
virtual doublereal minTemp() const { return m_lowT;}
virtual doublereal maxTemp() const { return m_highT;}
virtual doublereal refPressure() const { return m_Pref; }
virtual int reportType() const { return NASA1; }
/**
* Update the properties for this species. This method is called
* with a pointer to an array containing the functions of
* temperature needed by this
* parameterization, and three pointers to arrays where the
* computed property values
* should be written. This method updates only one value in
* each array.
*
* Temperature Polynomial:
* tt[0] = t;
* tt[1] = t*t;
* tt[2] = m_t[1]*t;
* tt[3] = m_t[2]*t;
* tt[4] = 1.0/t;
* tt[5] = std::log(t);
*/
virtual void updateProperties(const doublereal* tt,
doublereal* cp_R, doublereal* h_RT, doublereal* s_R) const {
doublereal ct0 = m_coeff[2]; // a0
doublereal ct1 = m_coeff[3]*tt[0]; // a1 * T
doublereal ct2 = m_coeff[4]*tt[1]; // a2 * T^2
doublereal ct3 = m_coeff[5]*tt[2]; // a3 * T^3
doublereal ct4 = m_coeff[6]*tt[3]; // a4 * T^4
doublereal cp, h, s;
cp = ct0 + ct1 + ct2 + ct3 + ct4;
h = ct0 + 0.5*ct1 + OneThird*ct2 + 0.25*ct3 + 0.2*ct4
+ m_coeff[0]*tt[4]; // last term is a5/T
s = ct0*tt[5] + ct1 + 0.5*ct2 + OneThird*ct3
+0.25*ct4 + m_coeff[1]; // last term is a6
//! Update the properties for this species, given a temperature polynomial
/*!
* This method is called with a pointer to an array containing the functions of
* temperature needed by this parameterization, and three pointers to arrays where the
* computed property values should be written. This method updates only one value in
* each array.
*
* Temperature Polynomial:
* tt[0] = t;
* tt[1] = t*t;
* tt[2] = m_t[1]*t;
* tt[3] = m_t[2]*t;
* tt[4] = 1.0/t;
* tt[5] = std::log(t);
*
* @param tt vector of temperature polynomials
* @param cp_R Vector of Dimensionless heat capacities.
* (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies.
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
virtual void updateProperties(const doublereal* tt,
doublereal* cp_R, doublereal* h_RT, doublereal* s_R) const {
doublereal ct0 = m_coeff[2]; // a0
doublereal ct1 = m_coeff[3]*tt[0]; // a1 * T
doublereal ct2 = m_coeff[4]*tt[1]; // a2 * T^2
doublereal ct3 = m_coeff[5]*tt[2]; // a3 * T^3
doublereal ct4 = m_coeff[6]*tt[3]; // a4 * T^4
doublereal cp, h, s;
cp = ct0 + ct1 + ct2 + ct3 + ct4;
h = ct0 + 0.5*ct1 + OneThird*ct2 + 0.25*ct3 + 0.2*ct4
+ m_coeff[0]*tt[4]; // last term is a5/T
s = ct0*tt[5] + ct1 + 0.5*ct2 + OneThird*ct3
+0.25*ct4 + m_coeff[1]; // last term is a6
// return the computed properties in the location in the output
// arrays for this species
cp_R[m_index] = cp;
h_RT[m_index] = h;
s_R[m_index] = s;
//writelog("NASA1: for species "+int2str(m_index)+", h_RT = "+
// fp2str(h)+"\n");
}
// return the computed properties in the location in the output
// arrays for this species
cp_R[m_index] = cp;
h_RT[m_index] = h;
s_R[m_index] = s;
//writelog("NASA1: for species "+int2str(m_index)+", h_RT = "+
// fp2str(h)+"\n");
}
/**
* updatePropertiesTemp():
* This formulation creates its own temperature
* polynomial. Then, it calls updateProperties();
*
* (note: this is slow, but it is general)
*/
virtual void updatePropertiesTemp(const doublereal temp,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const {
double tPoly[6];
tPoly[0] = temp;
tPoly[1] = temp * temp;
tPoly[2] = tPoly[1] * temp;
tPoly[3] = tPoly[2] * temp;
tPoly[4] = 1.0 / temp;
tPoly[5] = std::log(temp);
updateProperties(tPoly, cp_R, h_RT, s_R);
}
//! Compute the reference-state property of one species
/*!
* Given temperature T in K, this method updates the values of
* the non-dimensional heat capacity at constant pressure,
* enthalpy, and entropy, at the reference pressure, Pref
* of one of the species. The species index is used
* to reference into the cp_R, h_RT, and s_R arrays.
*
* @param temp Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities.
* (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies.
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
virtual void updatePropertiesTemp(const doublereal temp,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const {
double tPoly[6];
tPoly[0] = temp;
tPoly[1] = temp * temp;
tPoly[2] = tPoly[1] * temp;
tPoly[3] = tPoly[2] * temp;
tPoly[4] = 1.0 / temp;
tPoly[5] = std::log(temp);
updateProperties(tPoly, cp_R, h_RT, s_R);
}
virtual void reportParameters(int &n, int &type,
doublereal &tlow, doublereal &thigh,
doublereal &pref,
doublereal* const coeffs) const {
n = m_index;
type = NASA1;
tlow = m_lowT;
thigh = m_highT;
pref = m_Pref;
coeffs[5] = m_coeff[0];
coeffs[6] = m_coeff[1];
for (int i = 2; i < 7; i++) {
coeffs[i-2] = m_coeff[i];
}
//!This utility function reports back the type of
//! parameterization and all of the parameters for the
//! species, index.
/*!
* All parameters are output variables
*
* @param n Species index
* @param type Integer type of the standard type
* @param tlow output - Minimum temperature
* @param thigh output - Maximum temperature
* @param pref output - reference pressure (Pa).
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*
* @todo should be a const function.
*/
virtual void reportParameters(int &n, int &type,
doublereal &tlow, doublereal &thigh,
doublereal &pref,
doublereal* const coeffs) const {
n = m_index;
type = NASA1;
tlow = m_lowT;
thigh = m_highT;
pref = m_Pref;
coeffs[5] = m_coeff[0];
coeffs[6] = m_coeff[1];
for (int i = 2; i < 7; i++) {
coeffs[i-2] = m_coeff[i];
}
#ifdef WARN_ABOUT_CHANGES_FROM_VERSION_1_6
cout << "************************************************\n"
cout << "Warning: NasaPoly1::reportParameters now returns \n"
<< "the coefficient array in the same order as in\n"
<< "the input file. See file NasaPoly1.h" << endl;
cout << "************************************************\n"
cout << "************************************************\n"
cout << "Warning: NasaPoly1::reportParameters now returns \n"
<< "the coefficient array in the same order as in\n"
<< "the input file. See file NasaPoly1.h" << endl;
cout << "************************************************\n"
#endif
}
virtual void modifyParameters(doublereal* coeffs) {
m_coeff[0] = coeffs[5];
m_coeff[1] = coeffs[6];
for (int i = 0; i < 5; i++) {
m_coeff[i+2] = coeffs[i];
}
}
virtual void modifyParameters(doublereal* coeffs) {
m_coeff[0] = coeffs[5];
m_coeff[1] = coeffs[6];
for (int i = 0; i < 5; i++) {
m_coeff[i+2] = coeffs[i];
}
}
protected:
doublereal m_lowT; // lowest valid temperature
doublereal m_highT; // highest valid temperature
doublereal m_Pref; // standard-state pressure
int m_index; // species index
array_fp m_coeff; // array of polynomial coefficients
private:
protected:
//! lowest valid temperature
doublereal m_lowT;
//! highest valid temperature
doublereal m_highT;
//! standard-state pressure
doublereal m_Pref;
//! species index
int m_index;
//! array of polynomial coefficients
array_fp m_coeff;
};
};
}
#endif

423
Cantera/src/NasaPoly2.h
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@ -1,5 +1,7 @@
/**
* @file NasaPoly1.h
* @file NasaPoly2.h
*
* Two zoned Nasa polynomial parameterization
*/
/* $Author$
@ -17,197 +19,264 @@
namespace Cantera {
/**
*
*
* The NASA polynomial parameterization for one temperature range.
* This parameterization expresses the heat capacity as a
* fourth-order polynomial. Note that this is the form used in the
* 1971 NASA equilibrium program and by the Chemkin software
* package, but differs from the form used in the more recent NASA
* equilibrium program.
*
* Seven coefficients \f$(a_0,\dots,a_6)\f$ are used to represent
* \f$ c_p^0(T)\f$, \f$ h^0(T)\f$, and \f$ s^0(T) \f$ as
* polynomials in \f$ T \f$ :
* \f[
* \frac{c_p(T)}{R} = a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4
* \f]
* \f[
* \frac{h^0(T)}{RT} = a_0 + \frac{a_1}{2} T + \frac{a_2}{3} T^2
* + \frac{a_3}{4} T^3 + \frac{a_4}{5} T^4 + \frac{a_5}{T}.
* \f]
* \f[
* \frac{s^0(T)}{R} = a_0\ln T + a_1 T + \frac{a_2}{2} T^2
+ \frac{a_3}{3} T^3 + \frac{a_4}{4} T^4 + a_6.
* \f]
*
* This class is designed specifically for use by class
* GeneralSpeciesThermo.
* @ingroup spthermo
/**
*
*
* The NASA polynomial parameterization for two temperature ranges.
* This parameterization expresses the heat capacity as a
* fourth-order polynomial. Note that this is the form used in the
* 1971 NASA equilibrium program and by the Chemkin software
* package, but differs from the form used in the more recent NASA
* equilibrium program.
*
* Seven coefficients \f$(a_0,\dots,a_6)\f$ are used to represent
* \f$ c_p^0(T)\f$, \f$ h^0(T)\f$, and \f$ s^0(T) \f$ as
* polynomials in \f$ T \f$ :
* \f[
* \frac{c_p(T)}{R} = a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4
* \f]
* \f[
* \frac{h^0(T)}{RT} = a_0 + \frac{a_1}{2} T + \frac{a_2}{3} T^2
* + \frac{a_3}{4} T^3 + \frac{a_4}{5} T^4 + \frac{a_5}{T}.
* \f]
* \f[
* \frac{s^0(T)}{R} = a_0\ln T + a_1 T + \frac{a_2}{2} T^2
+ \frac{a_3}{3} T^3 + \frac{a_4}{4} T^4 + a_6.
* \f]
*
* This class is designed specifically for use by the class
* GeneralSpeciesThermo.
*
* @ingroup spthermo
*/
class NasaPoly2 : public SpeciesThermoInterpType {
public:
//! Empty constructor
NasaPoly2()
: m_lowT(0.0),
m_midT(0.0),
m_highT (0.0),
m_Pref(0.0),
mnp_low(0),
mnp_high(0),
m_index(0),
m_coeff(array_fp(15)) {
}
//! Full Constructor
/*!
* @param n Species index
* @param tlow output - Minimum temperature
* @param thigh output - Maximum temperature
* @param pref output - reference pressure (Pa).
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*/
class NasaPoly2 : public SpeciesThermoInterpType {
NasaPoly2(int n, doublereal tlow, doublereal thigh, doublereal pref,
const doublereal* coeffs) :
m_lowT(tlow),
m_highT(thigh),
m_Pref(pref),
mnp_low(0),
mnp_high(0),
m_index(n),
m_coeff(array_fp(15)) {
public:
std::copy(coeffs, coeffs + 15, m_coeff.begin());
m_midT = coeffs[0];
mnp_low = new NasaPoly1(m_index, m_lowT, m_midT,
m_Pref, &m_coeff[1]);
mnp_high = new NasaPoly1(m_index, m_midT, m_highT,
m_Pref, &m_coeff[8]);
}
NasaPoly2()
: m_lowT(0.0),
m_midT(0.0),
m_highT (0.0),
m_Pref(0.0),
mnp_low(0),
mnp_high(0),
m_index(0),
m_coeff(array_fp(15)) {
}
//! Copy Constructor
/*!
* @param b objecto to be copied.
*/
NasaPoly2(const NasaPoly2& b) :
m_lowT(b.m_lowT),
m_midT(b.m_midT),
m_highT(b.m_highT),
m_Pref(b.m_Pref),
mnp_low(0),
mnp_high(0),
m_index(b.m_index),
m_coeff(array_fp(15)) {
NasaPoly2(int n, doublereal tlow, doublereal thigh, doublereal pref,
const doublereal* coeffs) :
m_lowT(tlow),
m_highT(thigh),
m_Pref(pref),
mnp_low(0),
mnp_high(0),
m_index(n),
m_coeff(array_fp(15)) {
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 15,
m_coeff.begin());
mnp_low = new NasaPoly1(m_index, m_lowT, m_midT,
m_Pref, &m_coeff[1]);
mnp_high = new NasaPoly1(m_index, m_midT, m_highT,
m_Pref, &m_coeff[8]);
}
std::copy(coeffs, coeffs + 15, m_coeff.begin());
m_midT = coeffs[0];
mnp_low = new NasaPoly1(m_index, m_lowT, m_midT,
m_Pref, &m_coeff[1]);
mnp_high = new NasaPoly1(m_index, m_midT, m_highT,
m_Pref, &m_coeff[8]);
}
//! Assignment operator
/*!
* @param b objecto to be copied.
*/
NasaPoly2& operator=(const NasaPoly2& b) {
if (&b != this) {
m_lowT = b.m_lowT;
m_midT = b.m_midT;
m_highT = b.m_highT;
m_Pref = b.m_Pref;
m_index = b.m_index;
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 15,
m_coeff.begin());
if (mnp_low) delete mnp_low;
if (mnp_high) delete mnp_high;
mnp_low = new NasaPoly1(m_index, m_lowT, m_midT,
m_Pref, &m_coeff[1]);
mnp_high = new NasaPoly1(m_index, m_midT, m_highT,
m_Pref, &m_coeff[8]);
}
return *this;
}
NasaPoly2(const NasaPoly2& b) :
m_lowT(b.m_lowT),
m_midT(b.m_midT),
m_highT(b.m_highT),
m_Pref(b.m_Pref),
mnp_low(0),
mnp_high(0),
m_index(b.m_index),
m_coeff(array_fp(15)) {
//! destructor
virtual ~NasaPoly2(){
delete mnp_low;
delete mnp_high;
}
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 15,
m_coeff.begin());
mnp_low = new NasaPoly1(m_index, m_lowT, m_midT,
m_Pref, &m_coeff[1]);
mnp_high = new NasaPoly1(m_index, m_midT, m_highT,
m_Pref, &m_coeff[8]);
}
//! duplicator
virtual SpeciesThermoInterpType *
duplMyselfAsSpeciesThermoInterpType() const {
NasaPoly2* np = new NasaPoly2(*this);
return (SpeciesThermoInterpType *) np;
}
NasaPoly2& operator=(const NasaPoly2& b) {
if (&b != this) {
m_lowT = b.m_lowT;
m_midT = b.m_midT;
m_highT = b.m_highT;
m_Pref = b.m_Pref;
m_index = b.m_index;
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 15,
m_coeff.begin());
if (mnp_low) delete mnp_low;
if (mnp_high) delete mnp_high;
mnp_low = new NasaPoly1(m_index, m_lowT, m_midT,
m_Pref, &m_coeff[1]);
mnp_high = new NasaPoly1(m_index, m_midT, m_highT,
m_Pref, &m_coeff[8]);
}
return *this;
}
//! Returns the minimum temperature that the thermo
//! parameterization is valid
doublereal minTemp() const { return m_lowT;}
virtual ~NasaPoly2(){
delete mnp_low;
delete mnp_high;
}
//! Returns the maximum temperature that the thermo
//! parameterization is valid
doublereal maxTemp() const { return m_highT;}
virtual SpeciesThermoInterpType *
duplMyselfAsSpeciesThermoInterpType() const {
NasaPoly2* np = new NasaPoly2(*this);
return (SpeciesThermoInterpType *) np;
}
doublereal minTemp() const { return m_lowT;}
doublereal maxTemp() const { return m_highT;}
doublereal refPressure() const { return m_Pref; }
virtual int reportType() const { return NASA2; }
/**
* Update the properties for this species. This method is called
* with a pointer to an array containing the functions of
* temperature needed by this
* parameterization, and three pointers to arrays where the
* computed property values
* should be written. This method updates only one value in
* each array.
*
* Temperature Polynomial:
* tt[0] = t;
* tt[1] = t*t;
* tt[2] = m_t[1]*t;
* tt[3] = m_t[2]*t;
* tt[4] = 1.0/t;
* tt[5] = log(t);
*/
void updateProperties(const doublereal* tt,
doublereal* cp_R, doublereal* h_RT, doublereal* s_R) const {
//! Returns the reference pressure (Pa)
doublereal refPressure() const { return m_Pref; }
//! Returns an integer representing the type of parameterization
virtual int reportType() const { return NASA2; }
//! Update the properties for this species, given a temperature polynomial
/*!
* This method is called with a pointer to an array containing the functions of
* temperature needed by this parameterization, and three pointers to arrays where the
* computed property values should be written. This method updates only one value in
* each array.
*
* Temperature Polynomial:
* tt[0] = t;
* tt[1] = t*t;
* tt[2] = m_t[1]*t;
* tt[3] = m_t[2]*t;
* tt[4] = 1.0/t;
* tt[5] = std::log(t);
*
* @param tt vector of temperature polynomials
* @param cp_R Vector of Dimensionless heat capacities.
* (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies.
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
void updateProperties(const doublereal* tt,
doublereal* cp_R, doublereal* h_RT, doublereal* s_R) const {
double T = tt[0];
if (T <= m_midT) {
mnp_low->updateProperties(tt, cp_R, h_RT, s_R);
} else {
mnp_high->updateProperties(tt, cp_R, h_RT, s_R);
}
}
double T = tt[0];
if (T <= m_midT) {
mnp_low->updateProperties(tt, cp_R, h_RT, s_R);
} else {
mnp_high->updateProperties(tt, cp_R, h_RT, s_R);
}
}
/**
* updatePropertiesTemp():
* This formulation creates its own temperature
* polynomial. Then, it calls updateProperties();
*
* (note: this is slow, but it is general)
*/
void updatePropertiesTemp(const doublereal temp,
doublereal* cp_R,
doublereal* h_RT,
doublereal* s_R) const {
if (temp <= m_midT) {
mnp_low->updatePropertiesTemp(temp, cp_R, h_RT, s_R);
} else {
mnp_high->updatePropertiesTemp(temp, cp_R, h_RT, s_R);
}
}
//! Compute the reference-state property of one species
/*!
* Given temperature T in K, this method updates the values of
* the non-dimensional heat capacity at constant pressure,
* enthalpy, and entropy, at the reference pressure, Pref
* of one of the species. The species index is used
* to reference into the cp_R, h_RT, and s_R arrays.
*
* @param temp Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities.
* (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies.
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
void updatePropertiesTemp(const doublereal temp,
doublereal* cp_R,
doublereal* h_RT,
doublereal* s_R) const {
if (temp <= m_midT) {
mnp_low->updatePropertiesTemp(temp, cp_R, h_RT, s_R);
} else {
mnp_high->updatePropertiesTemp(temp, cp_R, h_RT, s_R);
}
}
void reportParameters(int &n, int &type,
doublereal &tlow, doublereal &thigh,
doublereal &pref,
doublereal* const coeffs) const {
n = m_index;
type = NASA2;
tlow = m_lowT;
thigh = m_highT;
pref = m_Pref;
for (int i = 0; i < 15; i++) {
coeffs[i] = m_coeff[i];
}
}
//!This utility function reports back the type of
//! parameterization and all of the parameters for the
//! species, index.
/*!
* All parameters are output variables
*
* @param n Species index
* @param type Integer type of the standard type
* @param tlow output - Minimum temperature
* @param thigh output - Maximum temperature
* @param pref output - reference pressure (Pa).
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*
* @todo should be a const function.
*/
void reportParameters(int &n, int &type,
doublereal &tlow, doublereal &thigh,
doublereal &pref,
doublereal* const coeffs) const {
n = m_index;
type = NASA2;
tlow = m_lowT;
thigh = m_highT;
pref = m_Pref;
for (int i = 0; i < 15; i++) {
coeffs[i] = m_coeff[i];
}
}
protected:
doublereal m_lowT; // lowest valid temperature
doublereal m_midT;
doublereal m_highT; // highest valid temperature
doublereal m_Pref; // standard-state pressure
NasaPoly1 *mnp_low;
NasaPoly1 *mnp_high;
int m_index; // species index
array_fp m_coeff; // array of polynomial coefficients
private:
protected:
//! lowest valid temperature
doublereal m_lowT;
//! Midrange temperature
doublereal m_midT;
//! Highest valid temperatre
doublereal m_highT;
//! Reference state pressure
doublereal m_Pref;
//! pointer to the NasaPoly1 object for the low temperature region.
NasaPoly1 *mnp_low;
//! pointer to the NasaPoly1 object for the high temperature region.
NasaPoly1 *mnp_high;
//! species index
int m_index;
//! array of polynomial coefficients
array_fp m_coeff;
};
};
}
#endif

707
Cantera/src/NasaThermo.h
View file

@ -1,5 +1,8 @@
/**
* @file NasaThermo.h
*
* Definitions for the 2 regime 7 coefficient Nasa thermodynamic
* polynomials.
*/
/*
@ -21,320 +24,468 @@
namespace Cantera {
/**
* A species thermodynamic property manager for the NASA
* polynomial parameterization with two temperature ranges.
*
* This class is designed to efficiently evaluate the properties
* of a large number of species with the NASA parameterization.
*
* The original NASA polynomial parameterization expressed the
* heat capacity as a fourth-order polynomial in temperature, with
* separate coefficients for each of two temperature ranges. (The
* newer NASA format adds coefficients for 1/T and 1/T^2, and
* allows multiple temperature ranges.) This class is designed for
* use with the original parameterization, which is used, for
* example, by the Chemkin software package.
*
* In many cases, the midpoint temperature is the same for many
* species. To take advantage of this, class NasaThermo groups
* species with a common midpoint temperature, so that checking
* which range the desired temperature is in need be done only
* once for each group.
*
* @note There is a special CTML element for entering the
* coefficients of this parameterization.
* @see importCTML
*/
class NasaThermo : public SpeciesThermo {
/**
* A species thermodynamic property manager for the NASA
* polynomial parameterization with two temperature ranges.
*
* This class is designed to efficiently evaluate the properties
* of a large number of species with the NASA parameterization.
*
* The original NASA polynomial parameterization expressed the
* heat capacity as a fourth-order polynomial in temperature, with
* separate coefficients for each of two temperature ranges. (The
* newer NASA format adds coefficients for 1/T and 1/T^2, and
* allows multiple temperature ranges.) This class is designed for
* use with the original parameterization, which is used, for
* example, by the Chemkin software package.
*
* In many cases, the midpoint temperature is the same for many
* species. To take advantage of this, class NasaThermo groups
* species with a common midpoint temperature, so that checking
* which range the desired temperature is in need be done only
* once for each group.
*
* @note There is a special CTML element for entering the
* coefficients of this parameterization.
* @see importCTML
*
* @ingroup spthermo
*/
class NasaThermo : public SpeciesThermo {
public:
public:
const int ID;
//! Initialized to the type of parameterization
/*!
* Note, this value is used in some template functions
*/
const int ID;
NasaThermo() :
ID(NASA),
m_tlow_max(0.0),
m_thigh_min(1.e30),
m_ngroups(0) { m_t.resize(6); }
//! constructor
NasaThermo() :
ID(NASA),
m_tlow_max(0.0),
m_thigh_min(1.e30),
m_p0(-1.0),
m_ngroups(0)
{
m_t.resize(6);
}
virtual ~NasaThermo() {}
//! destructor
virtual ~NasaThermo() {}
/**
* Install parameterization for a species.
* @param index Species index
* @param type ignored, since only NASA type is supported
* @param c coefficients. These are
* - c[0] midpoint temperature
* - c[1] - c[7] coefficients for low T range
* - c[8] - c[14] coefficients for high T range
*/
virtual void install(string name, int index, int type,
const doublereal* c,
doublereal minTemp, doublereal maxTemp,
doublereal refPressure) {
//! install a new species thermodynamic property
//! parameterization for one species.
/*!
*
* @param name Name of the species
* @param index The 'update' method will update the property
* values for this species
* at position i index in the property arrays.
* @param type int flag specifying the type of parameterization to be
* installed.
* @param c vector of coefficients for the parameterization.
* - c[0] midpoint temperature
* - c[1] - c[7] coefficients for low T range
* - c[8] - c[14] coefficients for high T range
* @param minTemp minimum temperature for which this parameterization
* is valid.
* @param maxTemp maximum temperature for which this parameterization
* is valid.
* @param refPressure standard-state pressure for this
* parameterization.
* @see speciesThermoTypes.h
*/
virtual void install(string name, int index, int type,
const doublereal* c,
doublereal minTemp, doublereal maxTemp,
doublereal refPressure) {
m_name[index] = name;
int imid = int(c[0]); // midpoint temp converted to integer
int igrp = m_index[imid]; // has this value been seen before?
if (igrp == 0) { // if not, prepare new group
vector<NasaPoly1> v;
m_high.push_back(v);
m_low.push_back(v);
m_tmid.push_back(c[0]);
m_index[imid] = igrp = static_cast<int>(m_high.size());
m_ngroups++;
}
m_name[index] = name;
int imid = int(c[0]); // midpoint temp converted to integer
int igrp = m_index[imid]; // has this value been seen before?
if (igrp == 0) { // if not, prepare new group
vector<NasaPoly1> v;
m_high.push_back(v);
m_low.push_back(v);
m_tmid.push_back(c[0]);
m_index[imid] = igrp = static_cast<int>(m_high.size());
m_ngroups++;
}
m_group_map[index] = igrp;
m_posInGroup_map[index] = (int) m_low[igrp-1].size();
m_group_map[index] = igrp;
m_posInGroup_map[index] = (int) m_low[igrp-1].size();
doublereal tlow = minTemp;
doublereal tmid = c[0];
doublereal thigh = maxTemp;
doublereal pref = refPressure;
const doublereal* clow = c + 1;
doublereal tlow = minTemp;
doublereal tmid = c[0];
doublereal thigh = maxTemp;
const doublereal* clow = c + 1;
vector_fp chigh(7);
copy(c + 8, c + 15, chigh.begin());
vector_fp chigh(7);
copy(c + 8, c + 15, chigh.begin());
m_high[igrp-1].push_back(NasaPoly1(index, tmid, thigh,
pref, &chigh[0]));
m_low[igrp-1].push_back(NasaPoly1(index, tlow, tmid,
pref, clow));
m_high[igrp-1].push_back(NasaPoly1(index, tmid, thigh,
refPressure, &chigh[0]));
m_low[igrp-1].push_back(NasaPoly1(index, tlow, tmid,
refPressure, clow));
vector_fp clu(7), chu(7);
clu[5] = clow[0];
clu[6] = clow[1];
copy(clow+2, clow+7, clu.begin());
chu[5] = chigh[0];
chu[6] = chigh[1];
copy(chigh.begin()+2, chigh.begin()+7, chu.begin());
vector_fp clu(7), chu(7);
clu[5] = clow[0];
clu[6] = clow[1];
copy(clow+2, clow+7, clu.begin());
chu[5] = chigh[0];
chu[6] = chigh[1];
copy(chigh.begin()+2, chigh.begin()+7, chu.begin());
checkContinuity(name, tmid, &clu[0], &chu[0]);
checkContinuity(name, tmid, &clu[0], &chu[0]);
if (tlow > m_tlow_max) m_tlow_max = tlow;
if (thigh < m_thigh_min) m_thigh_min = thigh;
m_tlow.push_back(tlow);
m_thigh.push_back(thigh);
m_p0 = pref;
}
if (tlow > m_tlow_max) m_tlow_max = tlow;
if (thigh < m_thigh_min) m_thigh_min = thigh;
if ((int) m_tlow.size() < index + 1) {
m_tlow.resize(index + 1, tlow);
m_thigh.resize(index + 1, thigh);
}
m_tlow[index] = tlow;
m_thigh[index] = thigh;
if (m_p0 < 0.0) {
m_p0 = refPressure;
} else if (fabs(m_p0 - refPressure) > 0.1) {
string logmsg = " WARNING NasaThermo: New Species, " + name + ", has a different reference pressure, "
+ fp2str(refPressure) + ", than existing reference pressure, " + fp2str(m_p0) + "\n";
writelog(logmsg);
logmsg = " This may become a fatal error in the future \n";
writelog(logmsg);
}
m_p0 = refPressure;
}
/**
* update the properties for only one species.
*/
virtual void update_one(int k, doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const {
//! Like update(), but only updates the single species k.
/*!
* @param k species index
* @param t Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities.
* (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies.
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*
*/
virtual void update_one(int k, doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const {
m_t[0] = t;
m_t[1] = t*t;
m_t[2] = m_t[1]*t;
m_t[3] = m_t[2]*t;
m_t[4] = 1.0/t;
m_t[5] = log(t);
m_t[0] = t;
m_t[1] = t*t;
m_t[2] = m_t[1]*t;
m_t[3] = m_t[2]*t;
m_t[4] = 1.0/t;
m_t[5] = log(t);
int grp = m_group_map[k];
int pos = m_posInGroup_map[k];
const vector<NasaPoly1> &mlg = m_low[grp-1];
const NasaPoly1 *nlow = &(mlg[pos]);
int grp = m_group_map[k];
int pos = m_posInGroup_map[k];
const vector<NasaPoly1> &mlg = m_low[grp-1];
const NasaPoly1 *nlow = &(mlg[pos]);
doublereal tmid = nlow->maxTemp();
if (t < tmid) {
nlow->updateProperties(&m_t[0], cp_R, h_RT, s_R);
} else {
const vector<NasaPoly1> &mhg = m_high[grp-1];
const NasaPoly1 *nhigh = &(mhg[pos]);
nhigh->updateProperties(&m_t[0], cp_R, h_RT, s_R);
}
}
doublereal tmid = nlow->maxTemp();
if (t < tmid) {
nlow->updateProperties(&m_t[0], cp_R, h_RT, s_R);
} else {
const vector<NasaPoly1> &mhg = m_high[grp-1];
const NasaPoly1 *nhigh = &(mhg[pos]);
nhigh->updateProperties(&m_t[0], cp_R, h_RT, s_R);
}
}
//! Compute the reference-state properties for all species.
/*!
* Given temperature T in K, this method updates the values of
* the non-dimensional heat capacity at constant pressure,
* enthalpy, and entropy, at the reference pressure, Pref
* of each of the standard states.
*
* @param t Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities.
* (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies.
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
virtual void update(doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const {
int i;
virtual void update(doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const {
int i;
// load functions of temperature into m_t vector
m_t[0] = t;
m_t[1] = t*t;
m_t[2] = m_t[1]*t;
m_t[3] = m_t[2]*t;
m_t[4] = 1.0/t;
m_t[5] = log(t);
// load functions of temperature into m_t vector
m_t[0] = t;
m_t[1] = t*t;
m_t[2] = m_t[1]*t;
m_t[3] = m_t[2]*t;
m_t[4] = 1.0/t;
m_t[5] = log(t);
// iterate over the groups
vector<NasaPoly1>::const_iterator _begin, _end;
for (i = 0; i != m_ngroups; i++) {
if (t > m_tmid[i]) {
_begin = m_high[i].begin();
_end = m_high[i].end();
}
else {
_begin = m_low[i].begin();
_end = m_low[i].end();
}
for (; _begin != _end; ++_begin)
_begin->updateProperties(&m_t[0], cp_R, h_RT, s_R);
}
}
// iterate over the groups
vector<NasaPoly1>::const_iterator _begin, _end;
for (i = 0; i != m_ngroups; i++) {
if (t > m_tmid[i]) {
_begin = m_high[i].begin();
_end = m_high[i].end();
}
else {
_begin = m_low[i].begin();
_end = m_low[i].end();
}
for (; _begin != _end; ++_begin)
_begin->updateProperties(&m_t[0], cp_R, h_RT, s_R);
}
}
/**
* Return the lowest temperature at which the thermodynamic
* parameterization is valid. If no argument is supplied, the
* value is the one for which all species parameterizations
* are valid. Otherwise, if an integer argument is given, the
* value applies only to the species with that index.
*/
virtual doublereal minTemp(int k=-1) const {
if (k < 0)
return m_tlow_max;
else
return m_tlow[k];
}
//! Minimum temperature.
/*!
* If no argument is supplied, this
* method returns the minimum temperature for which \e all
* parameterizations are valid. If an integer index k is
* supplied, then the value returned is the minimum
* temperature for species k in the phase.
*
* @param k Species index
*/
virtual doublereal minTemp(int k=-1) const {
if (k < 0)
return m_tlow_max;
else
return m_tlow[k];
}
virtual doublereal maxTemp(int k=-1) const {
if (k < 0)
return m_thigh_min;
else
return m_thigh[k];
}
//! Maximum temperature.
/*!
* If no argument is supplied, this
* method returns the maximum temperature for which \e all
* parameterizations are valid. If an integer index k is
* supplied, then the value returned is the maximum
* temperature for parameterization k.
*
* @param k index for parameterization k
*/
virtual doublereal maxTemp(int k=-1) const {
if (k < 0)
return m_thigh_min;
else
return m_thigh[k];
}
//! The reference-state pressure for species k.
/*!
*
* returns the reference state pressure in Pascals for
* species k. If k is left out of the argument list,
* it returns the reference state pressure for the first
* species.
* Note that some SpeciesThermo implementations, such
* as those for ideal gases, require that all species
* in the same phase have the same reference state pressures.
*
* @param k index for parameterization k
*/
virtual doublereal refPressure(int k = -1) const {
return m_p0;
}
virtual doublereal refPressure(int k = -1) const {
return m_p0;
}
//! This utility function reports the type of parameterization
//! used for the species with index number index.
/*!
*
* @param index Species index
*/
virtual int reportType(int index) const { return NASA; }
/**
* This utility function reports the type of parameterization
* used for the species, index.
*/
virtual int reportType(int index) const { return NASA; }
/**
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
* For the NASA object, there are 15 coefficients.
*/
virtual void reportParams(int index, int &type,
doublereal * const c,
doublereal &minTemp,
doublereal &maxTemp,
doublereal &refPressure) {
type = reportType(index);
if (type == NASA) {
int grp = m_group_map[index];
int pos = m_posInGroup_map[index];
const vector<NasaPoly1> &mlg = m_low[grp-1];
const vector<NasaPoly1> &mhg = m_high[grp-1];
const NasaPoly1 *lowPoly = &(mlg[pos]);
const NasaPoly1 *highPoly = &(mhg[pos]);
int itype = NASA;
doublereal tmid = lowPoly->maxTemp();
c[0] = tmid;
int n;
double ttemp;
lowPoly->reportParameters(n, itype, minTemp, ttemp, refPressure,
c + 1);
if (n != index) {
throw CanteraError(" ", "confused");
}
if (itype != NASA1) {
throw CanteraError(" ", "confused");
}
highPoly->reportParameters(n, itype, ttemp, maxTemp, refPressure,
c + 8);
if (n != index) {
throw CanteraError(" ", "confused");
}
if (itype != NASA1) {
throw CanteraError(" ", "confused");
}
} else {
throw CanteraError(" ", "confused");
}
/*!
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
*
* @param index Species index
* @param type Integer type of the standard type
* @param c Vector of coefficients used to set the
* parameters for the standard state.
* For the NASA object, there are 15 coefficients.
* @param minTemp output - Minimum temperature
* @param maxTemp output - Maximum temperature
* @param refPressure output - reference pressure (Pa).
*/
virtual void reportParams(int index, int &type,
doublereal * const c,
doublereal &minTemp,
doublereal &maxTemp,
doublereal &refPressure) {
type = reportType(index);
if (type == NASA) {
int grp = m_group_map[index];
int pos = m_posInGroup_map[index];
const vector<NasaPoly1> &mlg = m_low[grp-1];
const vector<NasaPoly1> &mhg = m_high[grp-1];
const NasaPoly1 *lowPoly = &(mlg[pos]);
const NasaPoly1 *highPoly = &(mhg[pos]);
int itype = NASA;
doublereal tmid = lowPoly->maxTemp();
c[0] = tmid;
int n;
double ttemp;
lowPoly->reportParameters(n, itype, minTemp, ttemp, refPressure,
c + 1);
if (n != index) {
throw CanteraError(" ", "confused");
}
/**
* This utility function modifies the array of coefficients.
* The array is the same as that returned by reportParams, so
* a call can first be made to reportParams to populate the
* array, and then modifyParams can be called to alter
* selected values. For the NASA object, there are 15
* coefficients.
*/
virtual void modifyParams(int index, doublereal *c) {
int type = reportType(index);
if (type == NASA) {
int grp = m_group_map[index];
int pos = m_posInGroup_map[index];
vector<NasaPoly1> &mlg = m_low[grp-1];
vector<NasaPoly1> &mhg = m_high[grp-1];
NasaPoly1 *lowPoly = &(mlg[pos]);
NasaPoly1 *highPoly = &(mhg[pos]);
doublereal tmid = lowPoly->maxTemp();
if (c[0] != tmid) {
throw CanteraError(" ", "Tmid cannot be changed");
}
lowPoly->modifyParameters(c + 1);
highPoly->modifyParameters(c + 8);
checkContinuity(m_name[index], c[0], c + 1, c + 8);
} else {
throw CanteraError(" ", "confused");
}
if (itype != NASA1) {
throw CanteraError(" ", "confused");
}
highPoly->reportParameters(n, itype, ttemp, maxTemp, refPressure,
c + 8);
if (n != index) {
throw CanteraError(" ", "confused");
}
if (itype != NASA1) {
throw CanteraError(" ", "confused");
}
} else {
throw CanteraError(" ", "confused");
}
}
//! Modify parameters for the standard state
/*!
* This utility function modifies the array of coefficients.
* The array is the same as that returned by reportParams, so
* a call can first be made to reportParams to populate the
* array, and then modifyParams can be called to alter
* selected values. For the NASA object, there are 15
* coefficients.
protected:
* @param index Species index
* @param c Vector of coefficients used to set the
* parameters for the standard state.
*/
virtual void modifyParams(int index, doublereal *c) {
int type = reportType(index);
if (type == NASA) {
int grp = m_group_map[index];
int pos = m_posInGroup_map[index];
vector<NasaPoly1> &mlg = m_low[grp-1];
vector<NasaPoly1> &mhg = m_high[grp-1];
NasaPoly1 *lowPoly = &(mlg[pos]);
NasaPoly1 *highPoly = &(mhg[pos]);
doublereal tmid = lowPoly->maxTemp();
if (c[0] != tmid) {
throw CanteraError(" ", "Tmid cannot be changed");
}
lowPoly->modifyParameters(c + 1);
highPoly->modifyParameters(c + 8);
checkContinuity(m_name[index], c[0], c + 1, c + 8);
} else {
throw CanteraError(" ", "confused");
}
}
vector<vector<NasaPoly1> > m_high;
vector<vector<NasaPoly1> > m_low;
map<int, int> m_index;
vector_fp m_tmid;
doublereal m_tlow_max;
doublereal m_thigh_min;
vector_fp m_tlow;
vector_fp m_thigh;
doublereal m_p0;
int m_ngroups;
mutable vector_fp m_t;
protected:
//! Vector of vector of NasaPoly1's for the high temp region.
/*!
* This is the high temp region representation.
* The first Length is equal to the number of groups.
* The second vector is equal to the number of species
* in that particular group.
*/
vector<vector<NasaPoly1> > m_high;
//! Vector of vector of NasaPoly1's for the low temp region.
/*!
* This is the low temp region representation.
* The first Length is equal to the number of groups.
* The second vector is equal to the number of species
* in that particular group.
*/
vector<vector<NasaPoly1> > m_low;
/*!
* This map takes as its index, the species index in the phase.
* It returns the group index, where the temperature polynomials
* for that species are stored. group indecises start at 1,
* so a decrement is always performed to access vectors.
*/
mutable map<int, int> m_group_map;
//! Map between the midpoint temperature, as an int, to the group number
/*!
* Length is equal to the number of groups. Only used in the setup.
*/
map<int, int> m_index;
/*!
* This map takes as its index, the species index in the phase.
* It returns the position index within the group, where the
* temperature polynomials for that species are storred.
*/
mutable map<int, int> m_posInGroup_map;
mutable map<int, string> m_name;
//! Vector of log temperature limits
/*!
* Length is equal to the number of groups.
*/
vector_fp m_tmid;
private:
//! Maximum value of the low temperature limit
doublereal m_tlow_max;
// see SpeciesThermoFactory.cpp for the definition
void checkContinuity(string name, double tmid, const doublereal* clow,
doublereal* chigh);
//! Minimum value of the high temperature limit
doublereal m_thigh_min;
//! Vector of low temperature limits (species index)
/*!
* Length is equal to number of species
*/
vector_fp m_tlow;
/// for internal use by checkContinuity
doublereal enthalpy_RT(double t, const doublereal* c) {
return c[0] + 0.5*c[1]*t + OneThird*c[2]*t*t
+ 0.25*c[3]*t*t*t + 0.2*c[4]*t*t*t*t
+ c[5]/t;
}
//! Vector of low temperature limits (species index)
/*!
* Length is equal to number of species
*/
vector_fp m_thigh;
/// for internal use by checkContinuity
doublereal entropy_R(double t, const doublereal* c) {
return c[0]*log(t) + c[1]*t + 0.5*c[2]*t*t
+ OneThird*c[3]*t*t*t + 0.25*c[4]*t*t*t*t
+ c[6];
}
//! Reference pressure (Pa)
/*!
* all species must have the same reference pressure.
*/
doublereal m_p0;
};
//! number of groups
int m_ngroups;
//! Vector of temperature polynomials
mutable vector_fp m_t;
/*!
* This map takes as its index, the species index in the phase.
* It returns the group index, where the temperature polynomials
* for that species are stored. group indecises start at 1,
* so a decrement is always performed to access vectors.
*/
mutable map<int, int> m_group_map;
/*!
* This map takes as its index, the species index in the phase.
* It returns the position index within the group, where the
* temperature polynomials for that species are storred.
*/
mutable map<int, int> m_posInGroup_map;
//! Species name as a function of the species index
mutable map<int, string> m_name;
private:
//! see SpeciesThermoFactory.cpp for the definition
void checkContinuity(std::string name, double tmid, const doublereal* clow,
doublereal* chigh);
//! for internal use by checkContinuity
doublereal enthalpy_RT(double t, const doublereal* c) {
return c[0] + 0.5*c[1]*t + OneThird*c[2]*t*t
+ 0.25*c[3]*t*t*t + 0.2*c[4]*t*t*t*t
+ c[5]/t;
}
//! for internal use by checkContinuity
doublereal entropy_R(double t, const doublereal* c) {
return c[0]*log(t) + c[1]*t + 0.5*c[2]*t*t
+ OneThird*c[3]*t*t*t + 0.25*c[4]*t*t*t*t
+ c[6];
}
};
}

18
Cantera/src/SpeciesThermo.h
View file

@ -73,11 +73,14 @@ namespace Cantera {
* The following classes inherit from %SpeciesThermo
*
* - NasaThermo in file NasaThermo.h
* - This is a two zone model, with each zone consisting of a 7 coefficient Nasa Polynomial format.
* - This is a two zone model, with each zone consisting of a 7
* coefficient Nasa Polynomial format.
* .
* - ShomateThermo in file ShomateThermo.h
* - SimpleThermo in file SimpleThermo.h
* - GeneralSpeciesThermo in file GeneralSpeciesThermo.h
* - SpeciesThermo1 in file SpeciesThermoMgr.h
* - SpeciesThermoDuo in file SpeciesThermoMgr.h
* .
* The class SpeciesThermoInterpType is a virtual base class for
* calculation of thermodynamic functions for a single species
@ -117,9 +120,10 @@ namespace Cantera {
//! Destructor
virtual ~SpeciesThermo() {}
/**
* install a new species thermodynamic property
* parameterization for one species.
//! install a new species thermodynamic property
//! parameterization for one species.
/*!
*
* @param name Name of the species
* @param index The 'update' method will update the property
@ -208,9 +212,9 @@ namespace Cantera {
* @param k index for parameterization k
*/
virtual doublereal maxTemp(int k=-1) const =0;
/**
* The reference-state pressure for species k.
//! The reference-state pressure for species k.
/*!
*
* returns the reference state pressure in Pascals for
* species k. If k is left out of the argument list,

2
Cantera/src/SpeciesThermoInterpType.h
View file

@ -61,7 +61,7 @@ namespace Cantera {
//! Update the properties for this species, given a temperature polynomial
/*!
* This method is calledwith a pointer to an array containing the functions of
* This method is called with a pointer to an array containing the functions of
* temperature needed by this parameterization, and three pointers to arrays where the
* computed property values should be written. This method updates only one value in
* each array.