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adding a new regression test

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This commit is contained in:
Nicholas Malaya 2012-08-17 21:53:35 +00:00
parent 7a6b615843
commit be97b0e7ba
2 changed files with 106 additions and 1 deletions
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7
test_problems/statmech/statmech_transport.cpp
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@ -33,10 +33,15 @@ int main(int argc, char** argv)
try
{
int k;
IdealGasMix g("test_stat.xml");
IdealGasMix g("test_stat_trans.xml");
int nsp = g.nSpecies();
double pres = 1.0E5;
// init pecos transport
int log_level = 0;
Transport * tran = newTransportMgr("Pecos", &g, log_level=0);
PecosTransport * tranMix = dynamic_cast<PecosTransport *>(tran);
vector_fp Xset(nsp, 0.0);
Xset[0] = 0.5 ;
Xset[1] = 0.5;

100
test_problems/statmech/test_stat_trans.xml Normal file
View file

@ -0,0 +1,100 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase H -->
<phase dim="3" id="example">
<elementArray datasrc="elements.xml">
O H C N Na
</elementArray>
<speciesArray datasrc="#species_test"> H O N NO2</speciesArray>
<thermo model="IdealGas">
<density units="g/cm3">2.165</density>
</thermo>
<kinetics model="none"/>
<transport model="Pecos"/>
</phase>
<!-- species definitions -->
<speciesData id="species_test">
<!-- species H -->
<species name="H">
<atomArray> H:1 </atomArray>
<thermo>
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
</StatMech>
</thermo>
<density units="g/cm3">2.165</density>
<transport model="Pecos">
<string title="geometry">atom</string>
<LJ_welldepth units="K">80.000</LJ_welldepth>
<LJ_diameter units="A">2.750</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>0.000</rotRelax>
</transport>
</species>
<!-- species O -->
<species name="O">
<atomArray>O:1</atomArray>
<thermo>
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
</StatMech>
</thermo>
<density units="g/cm3">2.165</density>
<transport model="Pecos">
<string title="geometry">atom</string>
<LJ_welldepth units="K">80.000</LJ_welldepth>
<LJ_diameter units="A">2.750</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>0.000</rotRelax>
</transport>
</species>
<!-- species N -->
<species name="N">
<atomArray>N:1</atomArray>
<thermo>
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
</StatMech>
</thermo>
<density units="g/cm3">2.165</density>
<transport model="Pecos">
<string title="geometry">atom</string>
<LJ_welldepth units="K">80.000</LJ_welldepth>
<LJ_diameter units="A">2.750</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>0.000</rotRelax>
</transport>
</species>
<!-- species NO2 -->
<species name="NO2">
<atomArray>O:2 N:1</atomArray>
<thermo>
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
</StatMech>
<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
</StatMech>
</thermo>
<density units="g/cm3">2.165</density>
<transport model="Pecos">
<string title="geometry">atom</string>
<LJ_welldepth units="K">80.000</LJ_welldepth>
<LJ_diameter units="A">2.750</LJ_diameter>
<dipoleMoment units="Debye">0.000</dipoleMoment>
<polarizability units="A3">0.000</polarizability>
<rotRelax>0.000</rotRelax>
</transport>
</species>
</speciesData>
</ctml>