[Thermo] Make modification of discontinuous NASA polynomials optional
Adding the attribute allow_discontinuities="true" to a phase's 'thermo' node (CTML) or adding 'allow_discontinuous_thermo' to a phase's 'options' argument (CTI) will disable the automatic adjustment of the provided polynomials so that enthalpy and entropy are continuous at the midpoint temperature.
This commit is contained in:
Ray Speth
parent
6b68564245
commit
3e4ccd4027
5 changed files with 36 additions and 22 deletions
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@ -269,6 +269,9 @@ Option String Meaning
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``'skip_undeclared_third_bodies'`` When importing reactions with third body efficiencies,
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ignore any efficiencies for undeclared species, rather
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than flagging them as an error.
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``'allow_discontinuous_thermo'`` Disable the automatic adjustment of NASA polynomials to
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eliminate discontinuities in enthalpy and entropy at the
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midpoint temperature.
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================================== ================
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Using the ``options`` field, it is possible to extract a sub-mechanism from a large
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@ -156,7 +156,7 @@ class SpeciesThermo
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public:
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//! Constructor
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SpeciesThermo() {}
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SpeciesThermo() : m_allow_discontinuities(false) {}
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//! Destructor
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virtual ~SpeciesThermo() {}
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@ -332,6 +332,8 @@ public:
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*/
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virtual void modifyOneHf298(const int k, const doublereal Hf298New) = 0;
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#endif
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bool m_allow_discontinuities;
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};
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//@}
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}
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@ -1810,6 +1810,10 @@ class phase(object):
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if self._comment:
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ph.addChild('note',self._comment)
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thermo = ph.addChild('thermo')
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if 'allow_discontinuous_thermo' in self._options:
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thermo['allow_discontinuities'] = 'true'
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return ph
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@ -1854,8 +1858,7 @@ class ideal_gas(phase):
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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e['model'] = 'IdealGas'
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ph.child('thermo')['model'] = 'IdealGas'
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k = ph.addChild("kinetics")
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k['model'] = self._kin
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t = ph.addChild('transport')
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@ -1900,7 +1903,7 @@ class stoichiometric_solid(phase):
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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e = ph.child('thermo')
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e['model'] = 'StoichSubstance'
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addFloat(e, 'density', self._dens, defunits = _umass+'/'+_ulen+'3')
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if self._tr:
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@ -1955,7 +1958,7 @@ class metal(phase):
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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e = ph.child("thermo")
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e['model'] = 'Metal'
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addFloat(e, 'density', self._dens, defunits = _umass+'/'+_ulen+'3')
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if self._tr:
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@ -1993,7 +1996,7 @@ class semiconductor(phase):
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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e = ph.child("thermo")
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e['model'] = 'Semiconductor'
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addFloat(e, 'density', self._dens, defunits = _umass+'/'+_ulen+'3')
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addFloat(e, 'effectiveMass_e', self._emass, defunits = _umass)
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@ -2031,7 +2034,7 @@ class incompressible_solid(phase):
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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e = ph.child("thermo")
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e['model'] = 'Incompressible'
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addFloat(e, 'density', self._dens, defunits = _umass+'/'+_ulen+'3')
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if self._tr:
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@ -2071,7 +2074,7 @@ class lattice(phase):
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#if visible == 0:
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# return
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ph = phase.build(self, p)
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e = ph.addChild('thermo')
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e = ph.child('thermo')
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e['model'] = 'Lattice'
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addFloat(e, 'site_density', self._n, defunits = _umol+'/'+_ulen+'3')
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if self._vac:
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@ -2128,7 +2131,7 @@ class lattice_solid(phase):
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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e = ph.child("thermo")
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e['model'] = 'LatticeSolid'
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if self._lattices:
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@ -2171,7 +2174,7 @@ class liquid_vapor(phase):
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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e = ph.child("thermo")
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e['model'] = 'PureFluid'
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e['fluid_type'] = repr(self._subflag)
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k = ph.addChild("kinetics")
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@ -2202,7 +2205,7 @@ class RedlichKwongMFTP(phase):
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def build(self, p):
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ph = phase.build(self,p)
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e = ph.addChild("thermo")
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e = ph.child("thermo")
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e['model'] = 'RedlichKwongMFTP'
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if self._activityCoefficients:
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a = e.addChild("activityCoefficients")
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@ -2250,7 +2253,7 @@ class redlich_kwong(phase):
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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e = ph.child("thermo")
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e['model'] = 'PureFluid'
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e['fluid_type'] = repr(self._subflag)
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addFloat(e, 'Tc', self._tc, defunits = "K")
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@ -2300,7 +2303,7 @@ class ideal_interface(phase):
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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e = ph.child("thermo")
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e['model'] = 'Surface'
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addFloat(e, 'site_density', self._sitedens, defunits = _umol+'/'+_ulen+'2')
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k = ph.addChild("kinetics")
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@ -2340,7 +2343,7 @@ class edge(phase):
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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e = ph.child("thermo")
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e['model'] = 'Edge'
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addFloat(e, 'site_density', self._sitedens, defunits = _umol+'/'+_ulen)
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k = ph.addChild("kinetics")
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@ -2476,7 +2479,7 @@ class edge(phase):
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## def build(self, p):
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## ph = phase.build(self, p)
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## e = ph.addChild("thermo")
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## e = ph.child("thermo")
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## sc = e.addChild("standardConc")
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## sc['model'] = self._stdconc
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## e['model'] = 'HMW'
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@ -82,12 +82,14 @@ void NasaThermo::install(const std::string& name, size_t index, int type,
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vector_fp chigh(c+8, c+15);
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vector_fp clow(c+1, c+8);
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checkContinuity(name, tmid, &clow[0], &chigh[0]);
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//if (maxError > 1e-6) {
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// fixDiscontinuities(tlow, tmid, thigh, &clow[0], &chigh[0]);
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// AssertThrowMsg(checkContinuity(name, tmid, &clow[0], &chigh[0]) < 1e-12,
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// "NasaThermo::install", "Polynomials still not continuous");
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//}
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if (!m_allow_discontinuities) {
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doublereal maxError = checkContinuity(name, tmid, &clow[0], &chigh[0]);
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if (maxError > 1e-6) {
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fixDiscontinuities(tlow, tmid, thigh, &clow[0], &chigh[0]);
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AssertThrowMsg(checkContinuity(name, tmid, &clow[0], &chigh[0]) < 1e-12,
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"NasaThermo::install", "Polynomials still not continuous");
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}
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}
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m_high[igrp-1].push_back(NasaPoly1(index, tmid, thigh,
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ref_pressure, &chigh[0]));
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@ -434,8 +434,8 @@ bool importPhase(XML_Node& phase, ThermoPhase* th,
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// Set equation of state parameters. The parameters are
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// specific to each subclass of ThermoPhase, so this is done
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// by method setParametersFromXML in each subclass.
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const XML_Node& eos = phase.child("thermo");
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if (phase.hasChild("thermo")) {
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const XML_Node& eos = phase.child("thermo");
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th->setParametersFromXML(eos);
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} else {
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throw CanteraError("importPhase",
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@ -561,6 +561,10 @@ bool importPhase(XML_Node& phase, ThermoPhase* th,
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// used, and selects a class that can handle the
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// parameterizations found.
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spth = newSpeciesThermoMgr(spDataNodeList);
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if (eos["allow_discontinuities"] == "true") {
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std::cout << "ALLOWING DISCONTINUOUS THERMO!" << std::endl;
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spth->m_allow_discontinuities = true;
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}
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// install it in the phase object
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th->setSpeciesThermo(spth);
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