research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Doxygen additions - Focused on documenting the Shomate Polynomials.

Browse source
This commit is contained in:
Harry Moffat 2007-02-16 17:03:00 +00:00
parent 0c2269a357
commit db17641781
12 changed files with 1430 additions and 648 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

13
Cantera/src/GeneralSpeciesThermo.cpp
View file

@ -188,6 +188,19 @@ namespace Cantera {
}
}
//! Modify parameters for the standard state
/*!
* @param index Species index
* @param c Vector of coefficients used to set the
* parameters for the standard state.
*/
void GeneralSpeciesThermo::
modifyParams(int index, doublereal *c) {
SpeciesThermoInterpType *sp = m_sp[index];
sp->modifyParameters(c);
}
/**
* Return the lowest temperature at which the thermodynamic
* parameterization is valid. If no argument is supplied, the

9
Cantera/src/GeneralSpeciesThermo.h
View file

@ -91,7 +91,14 @@ namespace Cantera {
doublereal &maxTemp,
doublereal &refPressure) const;
protected:
//! Modify parameters for the standard state
/*!
* @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);
protected:
/**
* This is the main unknown in the object. It is

2
Cantera/src/NasaPoly1.h
View file

@ -54,7 +54,7 @@ namespace Cantera {
m_Pref(0.0), m_index (0), m_coeff(array_fp(7)) {}
//! full constructor
//! constructor used in templated instantiations
/*!
* @param n Species index
* @param tlow Minimum temperature

8
Cantera/src/NasaThermo.h
View file

@ -265,7 +265,7 @@ namespace Cantera {
* supplied, then the value returned is the maximum
* temperature for parameterization k.
*
* @param k index for parameterization k
* @param k Species index
*/
virtual doublereal maxTemp(int k=-1) const {
if (k < 0)
@ -285,7 +285,7 @@ namespace Cantera {
* 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
* @param k Species index
*/
virtual doublereal refPressure(int k = -1) const {
return m_p0;
@ -417,12 +417,12 @@ namespace Cantera {
*/
vector_fp m_tmid;
//! Maximum value of the low temperature limit
//! Maximum value of the low temperature limit
doublereal m_tlow_max;
//! 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

845
Cantera/src/ShomatePoly.h
View file

@ -1,6 +1,8 @@
/**
* @file ShomatePoly.h
*
* Shomate polynomial expressions.
*
* $Author$
* $Revision$
* $Date$
@ -16,321 +18,572 @@
namespace Cantera {
/**
* The Shomate polynomial parameterization for one temperature range.
* 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[
* \hat c_p(T) = A + B t + C t^2 + D t^3 + \frac{E}{t^2}
* \f]
* \f[
* \hat h^0(T) = A t + \frac{B t^2}{2} + \frac{C t^3}{3}
+ \frac{D t^4}{4} - \frac{E}{t} + F.
* \f]
* \f[
* s^0(T) = A\ln t + B t + \frac{C t^2}{2}
+ \frac{D t^3}{3} - \frac{E}{2t^2} + G.
* \f]
//! The Shomate polynomial parameterization for one temperature range
//! for one species
/*!
*
* Seven coefficients \f$(A,\dots,G)\f$ are used to represent
* \f$ c_p^0(T)\f$, \f$ h^0(T)\f$, and \f$ s^0(T) \f$ as
* polynomials in the temperature, \f$ T \f$ :
*
* \f[
* \tilde{c}_p^0(T) = A + B t + C t^2 + D t^3 + \frac{E}{t^2}
* \f]
* \f[
* \tilde{h}^0(T) = A t + \frac{B t^2}{2} + \frac{C t^3}{3}
+ \frac{D t^4}{4} - \frac{E}{t} + F.
* \f]
* \f[
* \tilde{s}^0(T) = A\ln t + B t + \frac{C t^2}{2}
+ \frac{D t^3}{3} - \frac{E}{2t^2} + G.
* \f]
*
* In the above expressions, the thermodynamic polynomials are expressed
* in dimensional units, but the temperature,\f$ t \f$, is divided by 1000. The
* following dimensions are assumed in the above expressions:
*
* - \f$ \tilde{c}_p^0(T)\f$ = Heat Capacity (J/gmol*K)
* - \f$ \tilde{h}^0(T) \f$ = standard Enthalpy (kJ/gmol)
* - \f$ \tilde{s}^0(T) \f$= standard Entropy (J/gmol*K)
* - \f$ t \f$= temperature (K) / 1000.
*
* For more information about Shomate polynomials, see the NIST website,
* http://webbook.nist.gov/
*
* Before being used within Cantera, the dimensions must be adjusted to those
* used by Cantera (i.e., Joules and kmol).
*
* @ingroup spthermo
*/
class ShomatePoly : public SpeciesThermoInterpType {
public:
//! Empty constructor
ShomatePoly()
: m_lowT(0.0), m_highT (0.0),
m_Pref(0.0), m_index (0) {}
//! Constructor used in templated instantiations
/*!
* @param n Species index
* @param tlow Minimum temperature
* @param thigh Maximum temperature
* @param pref reference pressure (Pa).
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state for species n.
* There are 7 coefficients for the Shomate polynomial:
* - c[0] = \f$ A \f$
* - c[1] = \f$ B \f$
* - c[2] = \f$ C \f$
* - c[3] = \f$ D \f$
* - c[4] = \f$ E \f$
* - c[5] = \f$ F \f$
* - c[6] = \f$ G \f$
*
* See the class description for the polynomial representation of the
* thermo functions in terms of \f$ A, \dots, G \f$.
*/
ShomatePoly(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.resize(7);
std::copy(coeffs, coeffs + 7, m_coeff.begin());
}
class ShomatePoly : public SpeciesThermoInterpType {
//! copy constructor
/*!
* @param b object to be copied
*/
ShomatePoly(const ShomatePoly& b) :
m_lowT (b.m_lowT),
m_highT (b.m_highT),
m_Pref (b.m_Pref),
m_coeff (array_fp(7)),
m_index (b.m_index) {
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 7,
m_coeff.begin());
}
public:
ShomatePoly()
: m_lowT(0.0), m_highT (0.0),
m_Pref(0.0), m_index (0) {m_coeff.resize(7);}
ShomatePoly(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.resize(7);
std::copy(coeffs, coeffs + 7, m_coeff.begin());
}
ShomatePoly(const ShomatePoly& b) :
m_lowT (b.m_lowT),
m_highT (b.m_highT),
m_Pref (b.m_Pref),
m_coeff (array_fp(7)),
m_index (b.m_index) {
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 7,
m_coeff.begin());
}
ShomatePoly& operator=(const ShomatePoly& 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;
}
virtual ~ShomatePoly(){}
virtual SpeciesThermoInterpType *
duplMyselfAsSpeciesThermoInterpType() const {
ShomatePoly* sp = new ShomatePoly(*this);
return (SpeciesThermoInterpType *) sp;
}
doublereal minTemp() const { return m_lowT;}
doublereal maxTemp() const { return m_highT;}
doublereal refPressure() const { return m_Pref; }
virtual int reportType() const { return SHOMATE; }
/**
* This formulation calculates the thermo functions
* given the native formulation of the temperature
* polynomial
*
* tt is T/1000.
* m_t[0] = tt;
* m_t[1] = tt*tt;
* m_t[2] = m_t[1]*tt;
* m_t[3] = 1.0/m_t[1];
* m_t[4] = log(tt);
* m_t[5] = 1.0/GasConstant;
* m_t[6] = 1.0/(GasConstant * T);
*/
void updateProperties(const doublereal* tt,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const {
doublereal A = m_coeff[0];
doublereal Bt = m_coeff[1]*tt[0];
doublereal Ct2 = m_coeff[2]*tt[1];
doublereal Dt3 = m_coeff[3]*tt[2];
doublereal Etm2 = m_coeff[4]*tt[3];
doublereal F = m_coeff[5];
doublereal G = m_coeff[6];
doublereal cp, h, s;
cp = A + Bt + Ct2 + Dt3 + Etm2;
h = tt[0]*(A + 0.5*Bt + OneThird*Ct2 + 0.25*Dt3 - Etm2) + F;
s = A*tt[4] + Bt + 0.5*Ct2 + OneThird*Dt3 - 0.5*Etm2 + G;
/*
* Shomate polynomials parameterizes assuming units of
* J/(gmol*K) for cp_r and s_R and kJ/(gmol) for h.
* However, Cantera assumes default MKS units of
* J/(kmol*K). This requires us to multiply cp and s
* by 1.e3 and h by 1.e6, before we then nondimensionlize
* the results by dividing by (GasConstant * T),
* where GasConstant has units of J/(kmol * K).
*/
cp_R[m_index] = 1.e3 * cp * tt[5];
h_RT[m_index] = 1.e6 * h * tt[6];
s_R[m_index] = 1.e3 * s * tt[5];
}
/**
* updatePropertiesTemp():
* This formulation creates its own temperature
* polynomial. Then, it calls updateProperties();
* -> general, but slow.
*/
void updatePropertiesTemp(const doublereal temp,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const {
double tPoly[7];
doublereal tt = 1.e-3*temp;
tPoly[0] = tt;
tPoly[1] = tt * tt;
tPoly[2] = tPoly[1] * tt;
tPoly[3] = 1.0/tPoly[1];
tPoly[4] = std::log(tt);
tPoly[5] = 1.0/GasConstant;
tPoly[6] = 1.0/(GasConstant * temp);
updateProperties(tPoly, 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 = SHOMATE;
tlow = m_lowT;
thigh = m_highT;
pref = m_Pref;
for (int i = 0; i < 7; i++) {
coeffs[i] = m_coeff[i];
}
}
protected:
doublereal m_lowT, m_highT, m_Pref;
array_fp m_coeff;
int m_index;
//! Assignment operator
/*!
* @param b
*/
ShomatePoly& operator=(const ShomatePoly& b) {
if (&b != this) {
m_lowT = b.m_lowT;
m_highT = b.m_highT;
m_Pref = b.m_Pref;
m_index = b.m_index;
m_coeff.resize(7);
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 7,
m_coeff.begin());
}
return *this;
}
private:
//! Destructor
virtual ~ShomatePoly(){}
};
//! Duplicator from the base class
virtual SpeciesThermoInterpType *
duplMyselfAsSpeciesThermoInterpType() const {
ShomatePoly* sp = new ShomatePoly(*this);
return (SpeciesThermoInterpType *) sp;
}
//! Returns the minimum temperature that the thermo
//! parameterization is valid
virtual doublereal minTemp() const { return m_lowT;}
//! Returns the maximum temperature that the thermo
//! parameterization is valid
virtual doublereal maxTemp() const { return m_highT;}
class ShomatePoly2 : public SpeciesThermoInterpType {
public:
//! Returns the reference pressure (Pa)
virtual doublereal refPressure() const { return m_Pref; }
ShomatePoly2()
: m_lowT(0.0),
m_midT(0.0),
m_highT (0.0),
m_Pref(0.0),
msp_low(0),
msp_high(0),
m_index(0) {
m_coeff.resize(15);
}
//! Returns an integer representing the type of parameterization
virtual int reportType() const { return SHOMATE; }
//! 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.
*
* tt is T/1000.
* m_t[0] = tt;
* m_t[1] = tt*tt;
* m_t[2] = m_t[1]*tt;
* m_t[3] = 1.0/m_t[1];
* m_t[4] = log(tt);
* m_t[5] = 1.0/GasConstant;
* m_t[6] = 1.0/(GasConstant * 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 {
ShomatePoly2(int n, doublereal tlow, doublereal thigh, doublereal pref,
const doublereal* coeffs) :
m_lowT (tlow),
m_midT(0.0),
m_highT (thigh),
m_Pref (pref),
msp_low(0),
msp_high(0),
m_index (n) {
m_coeff.resize(15);
std::copy(coeffs, coeffs + 15, m_coeff.begin());
m_midT = coeffs[0];
msp_low = new ShomatePoly(n, tlow, m_midT, pref, coeffs+1);
msp_high = new ShomatePoly(n, m_midT, thigh, pref, coeffs+8);
}
doublereal A = m_coeff[0];
doublereal Bt = m_coeff[1]*tt[0];
doublereal Ct2 = m_coeff[2]*tt[1];
doublereal Dt3 = m_coeff[3]*tt[2];
doublereal Etm2 = m_coeff[4]*tt[3];
doublereal F = m_coeff[5];
doublereal G = m_coeff[6];
ShomatePoly2(const ShomatePoly2& b) :
m_lowT (b.m_lowT),
m_midT (b.m_midT),
m_highT (b.m_highT),
m_Pref (b.m_Pref),
msp_low(0),
msp_high(0),
m_coeff (array_fp(15)),
m_index (b.m_index) {
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 15,
m_coeff.begin());
msp_low = new ShomatePoly(m_index, m_lowT, m_midT,
m_Pref, &m_coeff[1]);
msp_high = new ShomatePoly(m_index, m_midT, m_highT,
m_Pref, &m_coeff[8]);
}
doublereal cp, h, s;
cp = A + Bt + Ct2 + Dt3 + Etm2;
h = tt[0]*(A + 0.5*Bt + OneThird*Ct2 + 0.25*Dt3 - Etm2) + F;
s = A*tt[4] + Bt + 0.5*Ct2 + OneThird*Dt3 - 0.5*Etm2 + G;
ShomatePoly2& operator=(const ShomatePoly2& 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 (msp_low) delete msp_low;
if (msp_high) delete msp_high;
msp_low = new ShomatePoly(m_index, m_lowT, m_midT,
m_Pref, &m_coeff[1]);
msp_high = new ShomatePoly(m_index, m_midT, m_highT,
m_Pref, &m_coeff[8]);
}
return *this;
}
/*
* Shomate polynomials parameterizes assuming units of
* J/(gmol*K) for cp_r and s_R and kJ/(gmol) for h.
* However, Cantera assumes default MKS units of
* J/(kmol*K). This requires us to multiply cp and s
* by 1.e3 and h by 1.e6, before we then nondimensionlize
* the results by dividing by (GasConstant * T),
* where GasConstant has units of J/(kmol * K).
*/
cp_R[m_index] = 1.e3 * cp * tt[5];
h_RT[m_index] = 1.e6 * h * tt[6];
s_R[m_index] = 1.e3 * s * tt[5];
}
virtual ~ShomatePoly2(){
delete msp_low;
delete msp_high;
}
virtual SpeciesThermoInterpType *
duplMyselfAsSpeciesThermoInterpType() const {
ShomatePoly2* sp = new ShomatePoly2(*this);
return (SpeciesThermoInterpType *) sp;
}
doublereal minTemp() const { return m_lowT;}
doublereal maxTemp() const { return m_highT;}
doublereal refPressure() const { return m_Pref; }
virtual int reportType() const { return SHOMATE2; }
/**
* This formulation calculates the thermo functions
* given the native formulation of the temperature
* polynomial
*
* tt is T/1000.
* m_t[0] = tt;
* m_t[1] = tt*tt;
* m_t[2] = m_t[1]*tt;
* m_t[3] = 1.0/m_t[1];
* m_t[4] = std::log(tt);
* m_t[5] = 1.0/GasConstant;
* m_t[6] = 1.0/(GasConstant * T);
*/
void updateProperties(const doublereal* tt,
//! 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 T = 1000 * tt[0];
if (T <= m_midT) {
msp_low->updateProperties(tt, cp_R, h_RT, s_R);
} else {
msp_high->updateProperties(tt, cp_R, h_RT, s_R);
}
double tPoly[7];
doublereal tt = 1.e-3*temp;
tPoly[0] = tt;
tPoly[1] = tt * tt;
tPoly[2] = tPoly[1] * tt;
tPoly[3] = 1.0/tPoly[1];
tPoly[4] = std::log(tt);
tPoly[5] = 1.0/GasConstant;
tPoly[6] = 1.0/(GasConstant * temp);
updateProperties(tPoly, cp_R, h_RT, s_R);
}
//!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.
*/
virtual void reportParameters(int &n, int &type,
doublereal &tlow, doublereal &thigh,
doublereal &pref,
doublereal* const coeffs) const {
n = m_index;
type = SHOMATE;
tlow = m_lowT;
thigh = m_highT;
pref = m_Pref;
for (int i = 0; i < 7; i++) {
coeffs[i] = m_coeff[i];
}
}
//! Modify parameters for the standard state
/*!
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*/
virtual void modifyParameters(doublereal* coeffs) {
if (m_coeff.size() != 7) {
throw CanteraError("modifyParameters",
"modifying something that hasn't been initialized");
}
std::copy(coeffs, coeffs + 7, m_coeff.begin());
}
protected:
//! Minimum temperature for which the parameterization is valid (Kelvin)
doublereal m_lowT;
//! Maximum temperature for which the parameterization is valid (Kelvin)
doublereal m_highT;
//! Reference pressure (Pa)
doublereal m_Pref;
//! Array of coeffcients
array_fp m_coeff;
//! Species Index
int m_index;
private:
};
//! The Shomate polynomial parameterization for two temperature ranges
//! for one species
/*!
*
* Seven coefficients \f$(A,\dots,G)\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 the temperature, \f$ T \f$, in one temperature region:
*
* \f[
* \tilde{c}_p^0(T) = A + B t + C t^2 + D t^3 + \frac{E}{t^2}
* \f]
* \f[
* \tilde{h}^0(T) = A t + \frac{B t^2}{2} + \frac{C t^3}{3}
+ \frac{D t^4}{4} - \frac{E}{t} + F.
* \f]
* \f[
* \tilde{s}^0(T) = A\ln t + B t + \frac{C t^2}{2}
+ \frac{D t^3}{3} - \frac{E}{2t^2} + G.
* \f]
*
* In the above expressions, the thermodynamic polynomials are expressed
* in dimensional units, but the temperature,\f$ t \f$, is divided by 1000. The
* following dimensions are assumed in the above expressions:
*
* - \f$ \tilde{c}_p^0(T)\f$ = Heat Capacity (J/gmol*K)
* - \f$ \tilde{h}^0(T) \f$ = standard Enthalpy (kJ/gmol)
* - \f$ \tilde{s}^0(T) \f$= standard Entropy (J/gmol*K)
* - \f$ t \f$= temperature (K) / 1000.
*
* For more information about Shomate polynomials, see the NIST website,
* http://webbook.nist.gov/
*
* Before being used within Cantera, the dimensions must be adjusted to those
* used by Cantera (i.e., Joules and kmol).
*
* This function uses two temperature regions, each with a Shomate polynomial
* representation to represent the thermo functions. There are 15 coefficients,
* therefore, in this representation. The first coefficient is the midrange
* temperature.
*
*
* @ingroup spthermo
*/
class ShomatePoly2 : public SpeciesThermoInterpType {
public:
//! Empty constructor
ShomatePoly2()
: m_lowT(0.0),
m_midT(0.0),
m_highT (0.0),
m_Pref(0.0),
msp_low(0),
msp_high(0),
m_index(0) {
m_coeff.resize(15);
}
//! Constructor used in templated instantiations
/*!
* @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.
* There are 15 coefficients for the 2-zone Shomate polynomial.
* The first coefficient is the value of Tmid. The next 7
* coefficients are the low temperature range Shomate coefficients.
* The last 7 are the high temperature range Shomate coefficients.
*/
ShomatePoly2(int n, doublereal tlow, doublereal thigh, doublereal pref,
const doublereal* coeffs) :
m_lowT (tlow),
m_midT(0.0),
m_highT (thigh),
m_Pref (pref),
msp_low(0),
msp_high(0),
m_index (n) {
m_coeff.resize(15);
std::copy(coeffs, coeffs + 15, m_coeff.begin());
m_midT = coeffs[0];
msp_low = new ShomatePoly(n, tlow, m_midT, pref, coeffs+1);
msp_high = new ShomatePoly(n, m_midT, thigh, pref, coeffs+8);
}
//! Copy constructor
/*!
* @param b object to be copied.
*/
ShomatePoly2(const ShomatePoly2& b) :
m_lowT (b.m_lowT),
m_midT (b.m_midT),
m_highT (b.m_highT),
m_Pref (b.m_Pref),
msp_low(0),
msp_high(0),
m_coeff (array_fp(15)),
m_index (b.m_index) {
std::copy(b.m_coeff.begin(),
b.m_coeff.begin() + 15,
m_coeff.begin());
msp_low = new ShomatePoly(m_index, m_lowT, m_midT,
m_Pref, &m_coeff[1]);
msp_high = new ShomatePoly(m_index, m_midT, m_highT,
m_Pref, &m_coeff[8]);
}
//! Assignment operator
/*!
* @param b object to be copied.
*/
ShomatePoly2& operator=(const ShomatePoly2& 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 (msp_low) delete msp_low;
if (msp_high) delete msp_high;
msp_low = new ShomatePoly(m_index, m_lowT, m_midT,
m_Pref, &m_coeff[1]);
msp_high = new ShomatePoly(m_index, m_midT, m_highT,
m_Pref, &m_coeff[8]);
}
return *this;
}
//! Destructor
virtual ~ShomatePoly2(){
delete msp_low;
delete msp_high;
}
//! duplicator
virtual SpeciesThermoInterpType *
duplMyselfAsSpeciesThermoInterpType() const {
ShomatePoly2* sp = new ShomatePoly2(*this);
return (SpeciesThermoInterpType *) sp;
}
//! Returns the minimum temperature that the thermo
//! parameterization is valid
virtual doublereal minTemp() const { return m_lowT;}
//! Returns the maximum temperature that the thermo
//! parameterization is valid
virtual doublereal maxTemp() const { return m_highT;}
//! 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 SHOMATE2; }
//! 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 {
double T = 1000 * tt[0];
if (T <= m_midT) {
msp_low->updateProperties(tt, cp_R, h_RT, s_R);
} else {
msp_high->updateProperties(tt, cp_R, h_RT, s_R);
}
}
}
/**
* updatePropertiesTemp():
* This formulation creates its own temperature
* polynomial. Then, it calls updateProperties();
* -> general, but slow.
*/
void updatePropertiesTemp(const doublereal temp,
doublereal* cp_R,
doublereal* h_RT,
doublereal* s_R) const {
if (temp <= m_midT) {
msp_low->updatePropertiesTemp(temp, cp_R, h_RT, s_R);
} else {
msp_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).
*/
virtual void updatePropertiesTemp(const doublereal temp,
doublereal* cp_R,
doublereal* h_RT,
doublereal* s_R) const {
if (temp <= m_midT) {
msp_low->updatePropertiesTemp(temp, cp_R, h_RT, s_R);
} else {
msp_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 = SHOMATE2;
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.
*/
virtual void reportParameters(int &n, int &type,
doublereal &tlow, doublereal &thigh,
doublereal &pref,
doublereal* const coeffs) const {
n = m_index;
type = SHOMATE2;
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, m_midT;
doublereal m_highT;
doublereal m_Pref;
ShomatePoly *msp_low;
ShomatePoly *msp_high;
array_fp m_coeff;
int m_index;
};
//! Modify parameters for the standard state
/*!
* Here, we take the tact that we will just regenerate the
* object.
*
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*/
virtual void modifyParameters(doublereal* coeffs) {
delete msp_low;
delete msp_high;
std::copy(coeffs, coeffs + 15, m_coeff.begin());
m_midT = coeffs[0];
msp_low = new ShomatePoly(m_index, m_lowT, m_midT, m_Pref, coeffs+1);
msp_high = new ShomatePoly(m_index, m_midT, m_highT, m_Pref, coeffs+8);
}
protected:
//! Minimum temperature the representation is valid(kelvin)
doublereal m_lowT;
//! Midrange temperature (kelvin)
doublereal m_midT;
//! Maximum temperature the representation is valid (kelvin)
doublereal m_highT;
//! Reference pressure (Pascal)
doublereal m_Pref;
//! Pointer to the Shomate polynomial for the low temperature region.
ShomatePoly *msp_low;
//! Pointer to the Shomate polynomial for the high temperature region.
ShomatePoly *msp_high;
//! Array of the original coefficients.
array_fp m_coeff;
//! Species index
int m_index;
};
}
#endif

641
Cantera/src/ShomateThermo.h
View file

@ -1,31 +1,15 @@
/**
* @file ShomateThermo.h
*
* This parameterization requires 7 coefficients A - G:
*
* \f[ C_p = A + B*t + C*t2 + D*t3 + E/t^2 \f]
*
* \f[ H - H_298.15= A*t + B*t^2/2 + C*t^3/3 + D*t^4/4 - E/t + F
* - \Delta_f H_{f,298} \f]
*
* \f[ S = A*ln(t) + B*t + C*t^2/2 + D*t^3/3 - E/(2*t^2) + G \f]
*
* - Cp = heat capacity (J/gmol*K)
* - H = standard enthalpy (kJ/gmol)
* - \f$ \Delta_f H_298.15 \f$ = enthalpy of formation at 298.15 K (kJ/gmol)
* - S = standard entropy (J/gmol*K)
* - t = temperature (K) / 1000.
*
* Note, the polynomial data (i.e., A, ... , G) is entered in dimensional form.
* This is in contrast to the NASA database polynomials which are entered in
* nondimensional form (i.e., NASA parameterizes C_p/R, while Shomate
* parameterizes C_p assuming units of J/gmol*K - and kJ/gmol*K for H).
* Note, also that the H - H_298.15 equation has units of kJ/gmol, because of
* the implicit integration of (t = T 1000), which provides a
* multiplier of 1000 to the Enthalpy equation.
* Definitions and declarations for a species property manager that
* uses the Shomate polynomials.
*
* $Id$
*/
// Copyright 2001 California Institute of Technology
#ifndef CT_SHOMATETHERMO_H
#define CT_SHOMATETHERMO_H
@ -35,221 +19,446 @@
namespace Cantera {
/**
* A species thermodynamic property manager for the Shomate
* polynomial parameterization. This is the parameterization used
* in the NIST Chemistry WebBook (http://webbook.nist.gov/chemistry)
*/
class ShomateThermo : public SpeciesThermo {
/*!
* A species thermodynamic property manager for the Shomate
* polynomial parameterization. This is the parameterization used
* in the NIST Chemistry WebBook (http://webbook.nist.gov/chemistry)
*
* This parameterization assumes there are two temperature regions
* each with its own Shomate polynomial representation, for each
* species in the phase.
*
* \f[
* \tilde{c}_p^0(T) = A + B t + C t^2 + D t^3 + \frac{E}{t^2}
* \f]
* \f[
* \tilde{h}^0(T) = A t + \frac{B t^2}{2} + \frac{C t^3}{3}
+ \frac{D t^4}{4} - \frac{E}{t} + F.
* \f]
* \f[
* \tilde{s}^0(T) = A\ln t + B t + \frac{C t^2}{2}
+ \frac{D t^3}{3} - \frac{E}{2t^2} + G.
* \f]
*
* In the above expressions, the thermodynamic polynomials are expressed
* in dimensional units, but the temperature,\f$ t \f$, is divided by 1000. The
* following dimensions are assumed in the above expressions:
*
* - \f$ \tilde{c}_p^0(T)\f$ = Heat Capacity (J/gmol*K)
* - \f$ \tilde{h}^0(T) \f$ = standard Enthalpy (kJ/gmol)
* - \f$ \tilde{s}^0(T) \f$= standard Entropy (J/gmol*K)
* - \f$ t \f$= temperature (K) / 1000.
*
* Note, the polynomial data (i.e., A, ... , G) is entered in dimensional
* form.
*
* This is in contrast to the NASA database polynomials which are entered in
* nondimensional form (i.e., NASA parameterizes C_p/R, while Shomate
* parameterizes C_p assuming units of J/gmol*K - and kJ/gmol*K for H).
* Note, also that the H - H_298.15 equation has units of kJ/gmol, because of
* the implicit integration of (t = T 1000), which provides a
* multiplier of 1000 to the Enthalpy equation.
*
* @ingroup spthermo
*/
class ShomateThermo : public SpeciesThermo {
public:
public:
const int ID;
ShomateThermo() :
ID(SHOMATE),
m_tlow_max(0.0),
m_thigh_min(1.e30),
m_ngroups(0) { m_t.resize(7); }
//! Initialized to the type of parameterization
/*!
* Note, this value is used in some template functions
*/
const int ID;
virtual ~ShomateThermo() {}
//! constructor
ShomateThermo() :
ID(SHOMATE),
m_tlow_max(0.0),
m_thigh_min(1.e30),
m_p0(-1.0),
m_ngroups(0)
{ m_t.resize(7); }
/**
* Install values for a new species.
* @param index Species index
* @param type ignored, since only Shomate type is supported
* @param c coefficients. These are parameters A through G
* in the same units as used in the NIST Chemistry WebBook.
*
*/
virtual void install(string name, int index, int type,
const doublereal* c,
doublereal minTemp, doublereal maxTemp,
doublereal refPressure) {
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<ShomatePoly> 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();
doublereal tlow = minTemp;
doublereal tmid = c[0];
doublereal thigh = maxTemp;
doublereal pref = refPressure;
const doublereal* clow = c + 1;
const doublereal* chigh = c + 8;
m_high[igrp-1].push_back(ShomatePoly(index, tmid, thigh,
pref, chigh));
m_low[igrp-1].push_back(ShomatePoly(index, tlow, tmid,
pref, clow));
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;
}
//! destructor
virtual ~ShomateThermo() {}
/**
* 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 {
//! Install a new species thermodynamic property
//! parameterization for one species using Shomate polynomials
//!
/*!
* Two temperature regions are assumed.
*
* @param name Name of the species
* @param index Species index
* @param type int flag specifying the type of parameterization to be
* installed.
* @param c Vector of coefficients for the parameterization.
* There are 15 coefficients for the 2-zone Shomate polynomial.
* The first coefficient is the value of Tmid. The next 7
* coefficients are the low temperature range Shomate coefficients.
* The last 7 are the high temperature range Shomate coefficients.
*
* @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 ShomatePoly
* @see ShomatePoly2
*/
virtual void install(string name, int index, int type,
const doublereal* c,
doublereal minTemp, doublereal maxTemp,
doublereal refPressure) {
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<ShomatePoly> 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();
doublereal tlow = minTemp;
doublereal tmid = c[0];
doublereal thigh = maxTemp;
const doublereal* clow = c + 1;
const doublereal* chigh = c + 8;
m_high[igrp-1].push_back(ShomatePoly(index, tmid, thigh,
refPressure, chigh));
m_low[igrp-1].push_back(ShomatePoly(index, tlow, tmid,
refPressure, clow));
if (tlow > m_tlow_max) m_tlow_max = tlow;
if (thigh < m_thigh_min) m_thigh_min = thigh;
doublereal tt = 1.e-3*t;
m_t[0] = tt;
m_t[1] = tt*tt;
m_t[2] = m_t[1]*tt;
m_t[3] = 1.0/m_t[1];
m_t[4] = log(tt);
m_t[5] = 1.0/GasConstant;
m_t[6] = 1.0/(GasConstant * t);
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;
int grp = m_group_map[k];
int pos = m_posInGroup_map[k];
const vector<ShomatePoly> &mlg = m_low[grp-1];
const ShomatePoly *nlow = &(mlg[pos]);
if (m_p0 < 0.0) {
m_p0 = refPressure;
} else if (fabs(m_p0 - refPressure) > 0.1) {
string logmsg = " WARNING ShomateThermo: 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;
}
doublereal tmid = nlow->maxTemp();
if (t < tmid) {
nlow->updateProperties(&m_t[0], cp_R, h_RT, s_R);
} else {
const vector<ShomatePoly> &mhg = m_high[grp-1];
const ShomatePoly *nhigh = &(mhg[pos]);
nhigh->updateProperties(&m_t[0], cp_R, h_RT, s_R);
}
}
//! 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 {
virtual void update(doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const {
int i;
doublereal tt = 1.e-3*t;
m_t[0] = tt;
m_t[1] = tt*tt;
m_t[2] = m_t[1]*tt;
m_t[3] = 1.0/m_t[1];
m_t[4] = log(tt);
m_t[5] = 1.0/GasConstant;
m_t[6] = 1.0/(GasConstant * t);
doublereal tt = 1.e-3*t;
m_t[0] = tt;
m_t[1] = tt*tt;
m_t[2] = m_t[1]*tt;
m_t[3] = 1.0/m_t[1];
m_t[4] = log(tt);
m_t[5] = 1.0/GasConstant;
m_t[6] = 1.0/(GasConstant * t);
int grp = m_group_map[k];
int pos = m_posInGroup_map[k];
const vector<ShomatePoly> &mlg = m_low[grp-1];
const ShomatePoly *nlow = &(mlg[pos]);
vector<ShomatePoly>::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);
}
}
}
doublereal tmid = nlow->maxTemp();
if (t < tmid) {
nlow->updateProperties(&m_t[0], cp_R, h_RT, s_R);
} else {
const vector<ShomatePoly> &mhg = m_high[grp-1];
const ShomatePoly *nhigh = &(mhg[pos]);
nhigh->updateProperties(&m_t[0], cp_R, h_RT, s_R);
}
}
virtual doublereal minTemp(int k=-1) const {
if (k < 0)
return m_tlow_max;
else
return m_tlow[k];
}
//! 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 doublereal maxTemp(int k=-1) const {
if (k < 0)
return m_thigh_min;
else
return m_thigh[k];
}
doublereal tt = 1.e-3*t;
m_t[0] = tt;
m_t[1] = tt*tt;
m_t[2] = m_t[1]*tt;
m_t[3] = 1.0/m_t[1];
m_t[4] = log(tt);
m_t[5] = 1.0/GasConstant;
m_t[6] = 1.0/(GasConstant * t);
virtual doublereal refPressure(int k=-1) const {
return m_p0;
}
vector<ShomatePoly>::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);
}
}
}
virtual int reportType(int index) const { return SHOMATE; }
//! 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];
}
/**
* 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) const {
type = reportType(index);
if (type == SHOMATE) {
int grp = m_group_map[index];
int pos = m_posInGroup_map[index];
int itype = SHOMATE;
const vector<ShomatePoly> &mlg = m_low[grp-1];
const vector<ShomatePoly> &mhg = m_high[grp-1];
const ShomatePoly *lowPoly = &(mlg[pos]);
const ShomatePoly *highPoly = &(mhg[pos]);
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 != SHOMATE && itype != SHOMATE1) {
throw CanteraError(" ", "confused");
}
highPoly->reportParameters(n, itype, ttemp, maxTemp,
refPressure, c + 8);
if (n != index) {
throw CanteraError(" ", "confused");
}
if (itype != SHOMATE && itype != SHOMATE1) {
throw CanteraError(" ", "confused");
}
} else {
throw CanteraError(" ", "confused");
}
//! 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 species index
*/
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 species index
*/
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 SHOMATE; }
/*!
* 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.
*
* @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) const {
type = reportType(index);
if (type == SHOMATE) {
int grp = m_group_map[index];
int pos = m_posInGroup_map[index];
int itype = SHOMATE;
const vector<ShomatePoly> &mlg = m_low[grp-1];
const vector<ShomatePoly> &mhg = m_high[grp-1];
const ShomatePoly *lowPoly = &(mlg[pos]);
const ShomatePoly *highPoly = &(mhg[pos]);
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 != SHOMATE && itype != SHOMATE1) {
throw CanteraError(" ", "confused");
}
highPoly->reportParameters(n, itype, ttemp, maxTemp,
refPressure, c + 8);
if (n != index) {
throw CanteraError(" ", "confused");
}
if (itype != SHOMATE && itype != SHOMATE1) {
throw CanteraError(" ", "confused");
}
} else {
throw CanteraError(" ", "confused");
}
}
//! Modify parameters for the standard state
/*!
* @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 == SHOMATE) {
int grp = m_group_map[index];
int pos = m_posInGroup_map[index];
vector<ShomatePoly> &mlg = m_low[grp-1];
vector<ShomatePoly> &mhg = m_high[grp-1];
ShomatePoly *lowPoly = &(mlg[pos]);
ShomatePoly *highPoly = &(mhg[pos]);
doublereal tmid = lowPoly->maxTemp();
if (fabs(c[0] - tmid) > 0.001) {
throw CanteraError("modifyParams", "can't change mid temp");
}
protected:
lowPoly->modifyParameters(c + 1);
//mutable map<int, ShomatePoly*> m_low_map;
//mutable map<int, ShomatePoly*> m_high_map;
vector<vector<ShomatePoly> > m_high;
vector<vector<ShomatePoly> > 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;
highPoly->modifyParameters(c + 8);
/*
* 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 storred. group indecises start at 1,
* so a decrement is always performed to access vectors.
*/
mutable map<int, int> m_group_map;
} else {
throw CanteraError(" ", "confused");
}
}
/*
* 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;
};
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<ShomatePoly> > 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<ShomatePoly> > m_low;
//! 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;
//! Vector of log temperature limits
/*!
* Length is equal to the number of groups.
*/
vector_fp m_tmid;
//! Maximum value of the low temperature limit
doublereal m_tlow_max;
//! 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;
//! Vector of low temperature limits (species index)
/*!
* Length is equal to number of species
*/
vector_fp m_thigh;
//! 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;
};
}

449
Cantera/src/SimpleThermo.h
View file

@ -1,5 +1,10 @@
/*
* $Id$
*
* @file SimpleSpecies.h
*
* Contains the definition and declarations for the SimpleSpecies
* standard state species thermodynamic property manager for a phase.
*/
#ifndef CT_SIMPLETHERMO_H
@ -9,129 +14,363 @@
namespace Cantera {
/**
* A simple species thermodynamic property manager.
*/
class SimpleThermo : public SpeciesThermo {
/**
* A constant-heat capacity species thermodynamic property manager class.
* This makes the
* assumption that the heat capacity is a constant. Then, the following
* relations are used to complete the specification of the thermodynamic
* functions for each species in the phase.
*
* \f[
* \frac{c_p(T)}{R} = Cp0\_R
* \f]
* \f[
* \frac{h^0(T)}{RT} = \frac{1}{T} * (h0\_R + (T - T_0) * Cp0\_R)
* \f]
* \f[
* \frac{s^0(T)}{R} = (s0\_R + (log(T) - log(T_0)) * Cp0\_R)
* \f]
*
* This parameterization takes 4 input values. These are:
* - c[0] = \f$ T_0 \f$(Kelvin)
* - c[1] = \f$ H_k^o(T_0, p_{ref}) \f$ (J/kmol)
* - c[2] = \f$ S_k^o(T_0, p_{ref}) \f$ (J/kmol K)
* - c[3] = \f$ {Cp}_k^o(T_0, p_{ref}) \f$ (J(kmol K)
*
* All species must have the same reference pressure.
* The single-species standard-state property Manager ConstCpPoly has the same
* parameterization as the SimpleThermo class does.
*
* @see ConstCpPoly
*
* @ingroup spthermo
*/
class SimpleThermo : public SpeciesThermo {
public:
public:
const int ID;
//! Initialized to the type of parameterization
/*!
* Note, this value is used in some template functions. For this object the
* value is SIMPLE.
*/
const int ID;
SimpleThermo() :
ID(SIMPLE),
m_tlow_max(0.0),
m_thigh_min(1.e30),
m_p0(-1.0), m_nsp(0) {}
//! Constructor
SimpleThermo() :
ID(SIMPLE),
m_tlow_max(0.0),
m_thigh_min(1.e30),
m_p0(-1.0),
m_nspData(0) {}
//! Destructor
virtual ~SimpleThermo() {}
virtual ~SimpleThermo() {}
//! Install a new species thermodynamic property
//! parameterization for one species.
/*!
*
* @param name String name of the species
* @param index Species index, k
* @param type int flag specifying the type of parameterization to be
* installed.
* @param c Vector of coefficients for the parameterization.
* There are 4 coefficients. The values (and units) are the following
* - c[0] = \f$ T_0 \f$(Kelvin)
* - c[1] = \f$ H_k^o(T_0, p_{ref}) \f$ (J/kmol)
* - c[2] = \f$ S_k^o(T_0, p_{ref}) \f$ (J/kmol K)
* - c[3] = \f$ {Cp}_k^o(T_0, p_{ref}) \f$ (J(kmol K)
*
* @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 ConstCpPoly
*/
virtual void install(string name, int index, int type,
const doublereal* c,
doublereal minTemp, doublereal maxTemp, doublereal refPressure) {
//writelog("installing const_cp for species "+name+"\n");
m_logt0.push_back(log(c[0]));
m_t0.push_back(c[0]);
m_h0_R.push_back(c[1]/GasConstant);
m_s0_R.push_back(c[2]/GasConstant);
m_cp0_R.push_back(c[3]/GasConstant);
m_index.push_back(index);
m_loc[index] = m_nspData;
m_nspData++;
doublereal tlow = minTemp;
doublereal thigh = maxTemp;
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;
virtual void install(string name, int index, int type,
const doublereal* c,
doublereal minTemp, doublereal maxTemp, doublereal refPressure) {
//writelog("installing const_cp for species "+name+"\n");
m_logt0.push_back(log(c[0]));
m_t0.push_back(c[0]);
m_h0_R.push_back(c[1]/GasConstant);
m_s0_R.push_back(c[2]/GasConstant);
m_cp0_R.push_back(c[3]/GasConstant);
m_index.push_back(index);
m_loc[index] = m_nsp;
m_nsp++;
doublereal tlow = minTemp;
doublereal thigh = maxTemp;
m_p0 = refPressure;
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);
}
if (m_p0 < 0.0) {
m_p0 = refPressure;
} else if (fabs(m_p0 - refPressure) > 0.1) {
string logmsg = " WARNING SimpleThermo: 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;
}
//! 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 k, ki;
doublereal logt = log(t);
doublereal rt = 1.0/t;
for (k = 0; k < m_nspData; k++) {
ki = m_index[k];
cp_R[ki] = m_cp0_R[k];
h_RT[ki] = rt*(m_h0_R[k] + (t - m_t0[k]) * m_cp0_R[k]);
s_R[ki] = m_s0_R[k] + m_cp0_R[k] * (logt - m_logt0[k]);
}
}
virtual void update(doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const {
int k, ki;
doublereal logt = log(t);
doublereal rt = 1.0/t;
for (k = 0; k < m_nsp; k++) {
ki = m_index[k];
cp_R[ki] = m_cp0_R[k];
h_RT[ki] = rt*(m_h0_R[k] + (t - m_t0[k]) * m_cp0_R[k]);
s_R[ki] = m_s0_R[k] + m_cp0_R[k] * (logt - m_logt0[k]);
}
}
//! 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 {
doublereal logt = log(t);
doublereal rt = 1.0/t;
int loc = m_loc[k];
cp_R[k] = m_cp0_R[loc];
h_RT[k] = rt*(m_h0_R[loc] + (t - m_t0[loc]) * m_cp0_R[loc]);
s_R[k] = m_s0_R[loc] + m_cp0_R[loc] * (logt - m_logt0[loc]);
}
virtual void update_one(int k, doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const {
doublereal logt = log(t);
doublereal rt = 1.0/t;
int loc = m_loc[k];
cp_R[k] = m_cp0_R[loc];
h_RT[k] = rt*(m_h0_R[loc] + (t - m_t0[loc]) * m_cp0_R[loc]);
s_R[k] = m_s0_R[loc] + m_cp0_R[loc] * (logt - m_logt0[loc]);
}
//! 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[m_loc[k]];
}
virtual doublereal minTemp(int k=-1) const {
if (k < 0)
return m_tlow_max;
else
return m_tlow[m_loc[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 Species Index
*/
virtual doublereal maxTemp(int k=-1) const {
if (k < 0)
return m_thigh_min;
else
return m_thigh[m_loc[k]];
}
virtual doublereal maxTemp(int k=-1) const {
if (k < 0)
return m_thigh_min;
else
return m_thigh[m_loc[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 Species Index
*/
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 SIMPLE; }
virtual int reportType(int index) const { return SIMPLE; }
/*!
* 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 SimpleThermo object, there are 4 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) const {
type = reportType(index);
int loc = m_loc[index];
if (type == SIMPLE) {
c[0] = m_t0[loc];
c[1] = m_h0_R[loc] * GasConstant;
c[2] = m_s0_R[loc] * GasConstant;
c[3] = m_cp0_R[loc] * GasConstant;
minTemp = m_tlow[loc];
maxTemp = m_thigh[loc];
refPressure = m_p0;
}
}
/**
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
* For the SimpleThermo object, there are 4 coefficients.
*/
virtual void reportParams(int index, int &type,
doublereal * const c,
doublereal &minTemp,
doublereal &maxTemp,
doublereal &refPressure) const {
type = reportType(index);
int loc = m_loc[index];
if (type == SIMPLE) {
c[0] = m_t0[loc];
c[1] = m_h0_R[loc] * GasConstant;
c[2] = m_s0_R[loc] * GasConstant;
c[3] = m_cp0_R[loc] * GasConstant;
minTemp = m_tlow[loc];
maxTemp = m_thigh[loc];
refPressure = m_p0;
}
}
//! Modify parameters for the standard state
/*!
* The thermo parameterization for a single species is overwritten.
*
* @param index Species index
* @param c Vector of coefficients used to set the
* parameters for the standard state.
* Must be length >= 4.
*/
virtual void modifyParams(int index, doublereal *c) {
int loc = m_loc[index];
if (loc < 0) {
throw CanteraError("SimpleThermo::modifyParams",
"modifying parameters for species which hasn't been set yet");
}
/*
* Change the data
*/
m_t0[loc] = c[0];
m_h0_R[loc] = c[1] / GasConstant;
m_s0_R[loc] = c[2] / GasConstant;
m_cp0_R[loc] = c[3] / GasConstant;
}
protected:
protected:
//! Mapping between the species index and the vector index where the coefficients are kept
/*!
* This object doesn't have a one-to one correspondence between the species index, kspec,
* and the data location index,indexData, m_cp0_R[indexData].
* This index keeps track of it.
* indexData = m_loc[kspec]
*/
mutable map<int, int> m_loc;
mutable map<int, int> m_loc;
vector_int m_index;
doublereal m_tlow_max;
doublereal m_thigh_min;
vector_fp m_tlow;
vector_fp m_thigh;
vector_fp m_t0;
vector_fp m_logt0;
vector_fp m_h0_R;
vector_fp m_s0_R;
vector_fp m_cp0_R;
doublereal m_p0;
int m_nsp;
//! Map between the vector index where the coefficients are kept and the species index
/*!
* Length is equal to the number of dataPoints.
* kspec = m_index[indexData]
*/
vector_int m_index;
};
//! Maximum value of the low temperature limit
doublereal m_tlow_max;
//! Minimum value of the high temperature limit
doublereal m_thigh_min;
//! Vector of low temperature limits (species index)
/*!
* Length is equal to number of data points
*/
vector_fp m_tlow;
//! Vector of low temperature limits (species index)
/*!
* Length is equal to number of data points
*/
vector_fp m_thigh;
//! Vector of base temperatures (kelvin)
/*!
* Length is equal to the number of species data points
*/
vector_fp m_t0;
//! Vector of base log temperatures (kelvin)
/*!
* Length is equal to the number of species data points
*/
vector_fp m_logt0;
//! Vector of base dimensionless Enthalpies
/*!
* Length is equal to the number of species data points
*/
vector_fp m_h0_R;
//! Vector of base dimensionless Entropies
/*!
* Length is equal to the number of species data points
*/
vector_fp m_s0_R;
//! Vector of base dimensionless heat capacities
/*!
* Length is equal to the number of species data points
*/
vector_fp m_cp0_R;
//! Reference pressure (Pa)
/*!
* all species must have the same reference pressure.
*/
doublereal m_p0;
//! Number of species data points in the object.
/*!
* This is less than or equal to the number of species in the phase.
*/
int m_nspData;
};
}

45
Cantera/src/SpeciesThermo.h
View file

@ -70,28 +70,57 @@ namespace Cantera {
* phase during each call.
*
*
* The following classes inherit from %SpeciesThermo
* The following classes inherit from %SpeciesThermo. Each of these classes
* handle multiple species, usually all of the species in a phase.
*
* - NasaThermo in file NasaThermo.h
* - This is a two zone model, with each zone consisting of a 7
* coefficient Nasa Polynomial format.
* .
* - ShomateThermo in file ShomateThermo.h
* - This is a two zone model, with each zone consisting of a 7
* coefficient Shomate Polynomial format.
* .
* - SimpleThermo in file SimpleThermo.h
* - This is a one-zone constant heat capacity model.
* .
* - GeneralSpeciesThermo in file GeneralSpeciesThermo.h
* - This is a general model. Each species is handled separately
* via a vector over SpeciesThermoInerpType classes.
* .
* - SpeciesThermo1 in file SpeciesThermoMgr.h
* - SpeciesThermoDuo in file SpeciesThermoMgr.h
* - This is a combination of two SpeciesThermo types.
* .
* .
* The class SpeciesThermoInterpType is a virtual base class for
* The class SpeciesThermoInterpType is a pure virtual base class for
* calculation of thermodynamic functions for a single species
* in its reference state.
* The following classes inherit from %SpeciesThermoInterpType
* - NasaPoly1 in file NasaPoly1.h
* - This is a one zone model, consisting of a 7
* coefficient Nasa Polynomial format.
* .
* - NasaPoly2 in file NasaPoly2.h
* - This is a two zone model, with each zone consisting of a 7
* coefficient Nasa Polynomial format.
* .
* - ShomatePoly in file ShomatePoly.h
* - This is a one zone model, consisting of a 7
* coefficient Shomate Polynomial format.
* .
* - ShomatePoly2 in file ShomatePoly.h
* - This is a two zone model, with each zone consisting of a 7
* coefficient Shomate Polynomial format.
* .
* - ConstCpPoly in file ConstCpPoly.h
* - This is a one-zone constant heat capacity model.
* .
* - Mu0Poly in file Mu0Poly.h
* - This is a multizoned model. The chemical potential is given
* at a set number of temperatures. Between each temperature
* the heat capacity is treated as a constant.
* .
* .
*/
//@{
@ -99,7 +128,7 @@ namespace Cantera {
//////////////////////// class SpeciesThermo ////////////////////
/*!
* Virtual base class for the species thermo manager classes. This
* Pure Virtual base class for the species thermo manager classes. This
* class defines the interface which all subclasses must
* implement.
*
@ -121,8 +150,8 @@ namespace Cantera {
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
@ -209,7 +238,7 @@ namespace Cantera {
* supplied, then the value returned is the maximum
* temperature for parameterization k.
*
* @param k index for parameterization k
* @param k Species Index
*/
virtual doublereal maxTemp(int k=-1) const =0;
@ -224,7 +253,7 @@ namespace Cantera {
* 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
* @param k Species Index
*/
virtual doublereal refPressure(int k=-1) const =0;
@ -262,7 +291,7 @@ namespace Cantera {
* @param c Vector of coefficients used to set the
* parameters for the standard state.
*/
virtual void modifyParams(int index, doublereal *c) {}
virtual void modifyParams(int index, doublereal *c) = 0;
};
//@}

12
Cantera/src/SpeciesThermoInterpType.h
View file

@ -28,6 +28,16 @@ namespace Cantera {
* a phase. Therefore, this class must carry along a species index into that
* vector.
*
* These routine may be templated. A key requirement of the template is that
* there is a constructor with the following form:
*
* @code
* SpeciesThermoInterpType(int index, doublereal tlow, doublereal thigh,
* doublereal pref, const doublereal* coeffs)
* @endcode
*
* The constructor is used to instantiate the object.
*
* @ingroup spthermo
*/
class SpeciesThermoInterpType {
@ -120,8 +130,6 @@ namespace Cantera {
* @param refPressure 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 &index, int &type,
doublereal &minTemp, doublereal &maxTemp,

42
Cantera/src/SpeciesThermoMgr.h
View file

@ -310,6 +310,24 @@ namespace Cantera {
}
}
//! Modify parameters for the standard state
/*!
* @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 ctype = reportType(index);
if (ctype == m_thermo1.ID) {
m_thermo1.modifyParams(index, c);
} else if (ctype == m_thermo2.ID) {
m_thermo2.modifyParams(index, c);
} else {
throw CanteraError("modifyParams", "confused");
}
}
private:
//! Thermo Type 1
@ -445,13 +463,23 @@ namespace Cantera {
* @param maxTemp output - Maximum temperature
* @param refPressure output - reference pressure (Pa).
*/
virtual void reportParams(int index, int &type,
virtual void reportParams(int index, int &type,
doublereal * const c,
doublereal &minTemp,
doublereal &maxTemp,
doublereal &refPressure) const {
m_thermo[index]->reportParameters(index, type, c, minTemp, maxTemp, refPressure);
}
doublereal &refPressure) const {
m_thermo[index]->reportParameters(index, type, c, minTemp, maxTemp, refPressure);
}
//! Modify parameters for the standard state
/*!
* @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) {
m_thermo[index]->modifyParameters(index, c);
}
private:
//! Vector of SPM objects. There are m_kk of them
@ -464,9 +492,3 @@ namespace Cantera {
}
#endif

11
test_problems/diamondSurf/runtest
View file

@ -4,6 +4,7 @@
temp_success="1"
/bin/rm -f output.txt outputa.txt
tname="diamondSurf"
#################################################################
#
@ -16,7 +17,7 @@ retnStat=$?
if [ $retnStat != "0" ]
then
temp_success="0"
echo "runDiamond returned with bad status, $retnStat, check output"
echo "runDiamond ($tname test) returned with bad status, $retnStat, check output"
fi
../../bin/exp3to2.sh output.txt > outputa.txt
@ -24,9 +25,9 @@ diff -w outputa.txt runDiamond_blessed.out > diff_test.out
retnStat=$?
if [ $retnStat = "0" ]
then
echo "successful diff comparison on diamond test"
echo "successful diff comparison on $tname test"
else
echo "unsuccessful diff comparison on diamond test"
echo "unsuccessful diff comparison on $tname test"
echo "FAILED" > csvCode.txt
temp_success="0"
fi
@ -36,9 +37,9 @@ diff -w diamonda.xml diamond_blessed.xml > xml_diff_test.out
retnStat=$?
if [ $retnStat = "0" ]
then
echo "successful diff comparison on diamond.xml test"
echo "successful diff comparison on $tname diamond.xml test"
else
echo "unsuccessful diff comparison on diamond.xml test"
echo "unsuccessful diff comparison on $thame diamond.xml test"
echo "FAILED" > csvCode.txt
temp_success="0"
fi

1
tools/doc/Cantera.cfg.in
View file

@ -104,6 +104,7 @@ FILE_PATTERNS = Kinetics.h Kinetics.cpp \
SpeciesThermoFactory.h SpeciesThermoFactory.cpp \
speciesThermoTypes.h SpeciesThermoMgr.h SpeciesThermo.h SpeciesThermoInterpTypes.h \
NasaThermo.h NasaPoly1.h NasaPoly2.h \
ShomateThermo.h ShomatePoly.h SimpleThermo.h \
utilities.h \
VPStandardStateTP.h VPStandardStateTP.cpp \
SingleSpeciesTP.h SingleSpeciesTP.cpp \