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

[SpeciesThermo] address review comments

Browse source
This commit is contained in:
Ingmar Schoegl 2019-10-22 21:49:18 -05:00 • committed by Ray Speth
parent 650db397b2
commit ee41824b1e
6 changed files with 35 additions and 39 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

13
include/cantera/thermo/Nasa9PolyMultiTempRegion.h
View file

@ -57,11 +57,18 @@ public:
* @param thigh Maximum temperature
* @param pref reference pressure (Pa).
* @param coeffs Vector of coefficients used to set the parameters for the
* standard state.
* standard state. The vector has 1 + 11*`nzones` elements
* in the following order:
* - `coeffs[0]`: Number of zones (`nzones`)
* - `coeffs[1 + 11*zone]`: minimum temperature within zone
* - `coeffs[2 + 11*zone]`: maximum temperature within zone
* - `coeffs[3:11 + 11*zone]`: 9 coefficient parameterization
* where `zone` runs from zero to `nzones`-1.
*/
Nasa9PolyMultiTempRegion(double tlow, double thigh, double pref, const double* coeffs);
Nasa9PolyMultiTempRegion(double tlow, double thigh, double pref,
const double* coeffs);
//! Set the array of polynomial coefficients for each temperature region
//! Set the array of polynomial coefficients for each temperature region
/*!
* @param regions Map where each key is the minimum temperature for a
* region and each value is the array of 9 polynomial

4
include/cantera/thermo/SpeciesThermoInterpType.h
View file

@ -206,11 +206,11 @@ public:
doublereal* h_RT,
doublereal* s_R) const;
//! This utility function reports back the number of coefficients
//! This utility function returns the number of coefficients
//! for a given type of species parameterization
virtual size_t nCoeffs() const;
//! This utility function reports back the type of parameterization and all
//! This utility function returns the type of parameterization and all
//! of the parameters for the species.
/*!
* All parameters are output variables

19
interfaces/cython/cantera/speciesthermo.pyx
View file

@ -80,6 +80,10 @@ cdef class SpeciesThermo:
return data
def _check_n_coeffs(self, n):
"""
Check whether number of coefficients is compatible with a given
parameterization prior to instantiation of the underlying C++ object.
"""
raise NotImplementedError('Needs to be overloaded')
def cp(self, T):
@ -177,17 +181,14 @@ cdef class Nasa9PolyMultiTempRegion(SpeciesThermo):
This is a wrapper for the C++ class :ct:`Nasa9PolyMultiTempRegion`.
:param coeffs:
An array of 1 + 11*nzones elements, in the following order:
An array of 1 + 11*`nzones` elements, in the following order:
- `coeffs[0]`: Number of zones (nzones)
- within each zone
- `coeffs[zone][0]`: minimum temperature
- `coeffs[zone][1]`: maximum temperature
- `coeffs[zone][2:10]`: The 9 coefficients of the parameterization
- `coeffs[0]`: Number of zones (`nzones`)
- `coeffs[1 + 11*zone]`: minimum temperature within zone
- `coeffs[2 + 11*zone]`: maximum temperature within zone
- `coeffs[3:11 + 11*zone]`: 9 coefficients of the parameterization
These coefficients should be provided in their customary units (i.e.
such that :math:`c_p^o` is in J/gmol-K and :math:`H^o` is in kJ/gmol,
as in the NIST Chemistry WebBook).
where `zone` runs from zero to `nzones`-1.
"""
derived_type = SPECIES_THERMO_NASA9MULTITEMP

6
interfaces/cython/cantera/test/test_thermo.py
View file

@ -1236,7 +1236,8 @@ class TestSpeciesThermo(utilities.CanteraTest):
self.assertNear(st.s(T), st2.s(T))
def test_piecewise_gibbs_load(self):
sol = ct.Solution('thermo-models.yaml', 'HMW-NaCl-electrolyte')
# @todo: replace by ct.Solution once issue #595 is resolved
sol = ct.ThermoPhase('thermo-models.yaml', 'HMW-NaCl-electrolyte')
st = sol.species(1).thermo
self.assertIsInstance(st, ct.Mu0Poly)
self.assertEqual(st.n_coeffs, len(st.coeffs))
@ -1257,7 +1258,8 @@ class TestSpeciesThermo(utilities.CanteraTest):
self.assertEqual(st2.n_coeffs, len(st2.coeffs))
def test_piecewise_gibbs_create2(self):
sol = ct.Solution('thermo-models.yaml', 'HMW-NaCl-electrolyte')
# @todo: replace by ct.Solution once issue #595 is resolved
sol = ct.ThermoPhase('thermo-models.yaml', 'HMW-NaCl-electrolyte')
st = sol.species(1).thermo
t_min = st.min_temp
t_max = st.max_temp

17
src/thermo/Nasa9PolyMultiTempRegion.cpp
View file

@ -59,26 +59,17 @@ Nasa9PolyMultiTempRegion::Nasa9PolyMultiTempRegion(vector<Nasa9Poly1*>& regionPt
Nasa9PolyMultiTempRegion::Nasa9PolyMultiTempRegion(double tlow, double thigh, double pref,
const double* coeffs)
: SpeciesThermoInterpType(tlow, thigh, pref)
{
size_t regions = (size_t)coeffs[0];
size_t regions = static_cast<size_t>(coeffs[0]);
for (size_t i=0; i<regions; i++) {
Nasa9Poly1* poly = new Nasa9Poly1;
vector_fp cs;
poly->setRefPressure(pref);
poly->setMinTemp(coeffs[11*i+1]);
poly->setMaxTemp(coeffs[11*i+2]);
for (size_t j=11*i+3; j<=11*(i+1); j++) {
cs.push_back(coeffs[j]);
}
poly->setParameters(cs);
Nasa9Poly1* poly = new Nasa9Poly1(coeffs[11*i+1], coeffs[11*i+2],
pref, coeffs + 11*i + 3);
m_regionPts.emplace_back(poly);
}
m_lowerTempBounds.resize(regions);
m_lowT = tlow;
m_highT = thigh;
m_Pref = pref;
for (size_t i = 0; i < m_regionPts.size(); i++) {
m_lowerTempBounds[i] = m_regionPts[i]->minTemp();
if (i > 0) {

15
src/thermo/SpeciesThermoInterpType.cpp
View file

@ -37,35 +37,30 @@ void SpeciesThermoInterpType::updateProperties(const doublereal* tempPoly,
void SpeciesThermoInterpType::updatePropertiesTemp(const double temp,
double* cp_R, double* h_RT, double* s_R) const
{
throw CanteraError("SpeciesThermoInterpType::updatePropertiesTemp",
"Not implemented");
throw NotImplementedError("SpeciesThermoInterpType::updatePropertiesTemp");
}
size_t SpeciesThermoInterpType::nCoeffs() const
{
throw CanteraError("SpeciesThermoInterpType::nCoeffs",
"Not implemented");
throw NotImplementedError("SpeciesThermoInterpType::nCoeffs");
}
void SpeciesThermoInterpType::reportParameters(size_t& index, int& type,
double& minTemp, double& maxTemp, double& refPressure,
double* const coeffs) const
{
throw CanteraError("SpeciesThermoInterpType::reportParameters",
"Not implemented");
throw NotImplementedError("SpeciesThermoInterpType::reportParameters");
}
doublereal SpeciesThermoInterpType::reportHf298(doublereal* const h298) const
{
throw CanteraError("SpeciesThermoInterpType::reportHf298",
"Not implemented");
throw NotImplementedError("SpeciesThermoInterpType::reportHf298");
}
void SpeciesThermoInterpType::modifyOneHf298(const size_t k,
const doublereal Hf298New)
{
throw CanteraError("SpeciesThermoInterpType::modifyOneHf298",
"Not implemented");
throw NotImplementedError("SpeciesThermoInterpType::modifyOneHf298");
}
}