[Test] Remove unused diamondSurf_dupl test
This commit is contained in:
Ray Speth
parent
ac7a9bd238
commit
92ae2bdfba
3 changed files with 0 additions and 735 deletions
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@ -1,449 +0,0 @@
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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase gas -->
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<phase dim="3" id="gas">
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<elementArray datasrc="elements.xml">H C</elementArray>
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<speciesArray datasrc="gri30.xml#species_data">H H2 CH3 CH4</speciesArray>
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<state>
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<temperature units="K">1200.0</temperature>
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<pressure units="Pa">2666.4473684210525</pressure>
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<moleFractions>H:0.002, H2:0.988, CH3:0.0002, CH4:0.01</moleFractions>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="None"/>
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</phase>
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<!-- phase diamond -->
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<phase dim="3" id="diamond">
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<elementArray datasrc="elements.xml">H C</elementArray>
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<speciesArray datasrc="#species_data">C(d)</speciesArray>
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<thermo model="StoichSubstance">
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<density units="g/cm3">3.52</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- phase diamond_100 -->
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<phase dim="2" id="diamond_100">
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<elementArray datasrc="elements.xml">H C </elementArray>
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<speciesArray datasrc="#species_data">c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">1200.0</temperature>
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<coverages>c6H*:0.1, c6HH:0.9</coverages>
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</state>
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<thermo model="Surface">
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<site_density units="mol/cm2">3e-09</site_density>
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</thermo>
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<kinetics model="Interface"/>
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<transport model="None"/>
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<phaseArray>gas diamond</phaseArray>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species C(d) -->
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<species name="C(d)">
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<atomArray>C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6H* -->
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<species name="c6H*">
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<atomArray>H:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">51.700000000000003</h0>
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<s0 units="cal/mol/K">19.5</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6*H -->
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<species name="c6*H">
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<atomArray>H:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">46.100000000000001</h0>
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<s0 units="cal/mol/K">19.899999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6HH -->
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<species name="c6HH">
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<atomArray>H:2 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">11.4</h0>
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<s0 units="cal/mol/K">21.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6HM -->
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<species name="c6HM">
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<atomArray>H:4 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">26.899999999999999</h0>
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<s0 units="cal/mol/K">40.299999999999997</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6HM* -->
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<species name="c6HM*">
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<atomArray>H:3 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">65.799999999999997</h0>
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<s0 units="cal/mol/K">40.100000000000001</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6*M -->
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<species name="c6*M">
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<atomArray>H:3 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">53.299999999999997</h0>
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<s0 units="cal/mol/K">38.899999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6** -->
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<species name="c6**">
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<atomArray>C:0 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">90.0</h0>
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<s0 units="cal/mol/K">18.399999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species c6B -->
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<species name="c6B">
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<atomArray>H:2 C:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="kcal/mol">40.899999999999999</h0>
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<s0 units="cal/mol/K">26.899999999999999</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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</speciesData>
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<reactionData id="reaction_data">
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<!-- reaction 0001 -->
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<reaction reversible="yes" type="surface" id="0001">
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<equation>c6HH + H [=] c6H* + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6HH:1.0</reactants>
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<products>H2:1 c6H*:1.0</products>
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</reaction>
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<!-- reaction 0002 -->
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<reaction reversible="yes" type="surface" id="0002">
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<equation>c6H* + H [=] c6HH</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6H*:1.0 H:1</reactants>
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<products>c6HH:1.0</products>
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</reaction>
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<!-- reaction 0003 -->
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<reaction reversible="yes" type="surface" id="0003">
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<equation>c6H* + CH3 [=] c6HM</equation>
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<rateCoeff>
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<Arrhenius>
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<A>5.000000E+09</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6H*:1.0 CH3:1</reactants>
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<products>c6HM:1.0</products>
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</reaction>
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<!-- reaction 0004 -->
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<reaction reversible="yes" type="surface" id="0004">
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<equation>c6HM + H [=] c6*M + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6HM:1.0</reactants>
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<products>H2:1 c6*M:1.0</products>
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</reaction>
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<!-- reaction 0005 -->
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<reaction reversible="yes" type="surface" id="0005">
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<equation>c6*M + H [=] c6HM</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6*M:1.0</reactants>
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<products>c6HM:1.0</products>
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</reaction>
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<!-- reaction 0006 -->
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<reaction reversible="yes" type="surface" id="0006">
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<equation>c6HM + H [=] c6HM* + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>2.800000E+04</A>
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<b>0.0</b>
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<E units="kcal/mol">7.700000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6HM:1.0</reactants>
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<products>H2:1 c6HM*:1.0</products>
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</reaction>
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<!-- reaction 0007 -->
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<reaction reversible="yes" type="surface" id="0007">
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<equation>c6HM* + H [=] c6HM</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6HM*:1.0 H:1</reactants>
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<products>c6HM:1.0</products>
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</reaction>
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<!-- reaction 0008 -->
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<reaction reversible="yes" type="surface" id="0008">
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<equation>c6HM* [=] c6*M</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+08</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6HM*:1.0</reactants>
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<products>c6*M:1.0</products>
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</reaction>
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<!-- reaction 0009 -->
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<reaction reversible="yes" type="surface" id="0009">
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<equation>c6HM* + H [=] c6H* + CH3</equation>
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<rateCoeff>
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<Arrhenius>
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<A>3.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6HM*:1.0 H:1</reactants>
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<products>c6H*:1.0 CH3:1</products>
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</reaction>
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<!-- reaction 0010 -->
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<reaction reversible="yes" type="surface" id="0010">
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<equation>c6HM* + H [=] c6B + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6HM*:1.0 H:1</reactants>
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<products>H2:1 c6B:1.0</products>
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</reaction>
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<!-- reaction 0011 -->
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<reaction reversible="yes" type="surface" id="0011">
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<equation>c6*M + H [=] c6B + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>2.800000E+04</A>
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<b>2.0</b>
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<E units="kcal/mol">7.700000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6*M:1.0</reactants>
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<products>H2:1 c6B:1.0</products>
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</reaction>
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<!-- reaction 0012 -->
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<reaction reversible="yes" type="surface" id="0012">
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<equation>c6HH + H [=] c6*H + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6HH:1.0</reactants>
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<products>H2:1 c6*H:1.0</products>
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</reaction>
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<!-- reaction 0013 -->
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<reaction reversible="yes" type="surface" id="0013">
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<equation>c6*H + H [=] c6HH</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6*H:1.0 H:1</reactants>
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<products>c6HH:1.0</products>
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</reaction>
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<!-- reaction 0014 -->
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<reaction reversible="yes" type="surface" id="0014">
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<equation>c6H* + H [=] c6** + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6H*:1.0 H:1</reactants>
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<products>H2:1 c6**:1.0</products>
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</reaction>
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<!-- reaction 0015 -->
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<reaction reversible="yes" type="surface" id="0015">
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<equation>c6** + H [=] c6H*</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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||||
<b>0.0</b>
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||||
<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6**:1.0</reactants>
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<products>c6H*:1.0</products>
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</reaction>
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<!-- reaction 0016 -->
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<reaction reversible="yes" type="surface" id="0016">
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<equation>c6*H + H [=] c6** + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>4.500000E+03</A>
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||||
<b>2.0</b>
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||||
<E units="kcal/mol">5.000000</E>
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||||
</Arrhenius>
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</rateCoeff>
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<reactants>c6*H:1.0 H:1</reactants>
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<products>H2:1 c6**:1.0</products>
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</reaction>
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<!-- reaction 0017 -->
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<reaction reversible="yes" type="surface" id="0017">
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<equation>c6** + H [=] c6*H</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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||||
<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6**:1.0</reactants>
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<products>c6*H:1.0</products>
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</reaction>
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<!-- reaction 0018 -->
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<reaction reversible="yes" type="surface" id="0018">
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<equation>c6** + CH3 [=] c6*M</equation>
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<rateCoeff>
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<Arrhenius>
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||||
<A>5.000000E+09</A>
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||||
<b>0.0</b>
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||||
<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>CH3:1 c6**:1.0</reactants>
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<products>c6*M:1.0</products>
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</reaction>
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<!-- reaction 0019 -->
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<reaction reversible="yes" type="surface" id="0019">
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<equation>c6H* [=] c6*H</equation>
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<rateCoeff>
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<Arrhenius>
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||||
<A>1.000000E+08</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
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||||
</Arrhenius>
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</rateCoeff>
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||||
<reactants>c6H*:1.0</reactants>
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<products>c6*H:1.0</products>
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</reaction>
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<!-- reaction 0020 -->
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<reaction reversible="yes" type="surface" id="0020">
|
||||
<equation>c6B [=] c6HH + C(d)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6B:1.0</reactants>
|
||||
<products>C(d):1 c6HH:1.0</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
|
|
@ -1,53 +0,0 @@
|
|||
Number of species = 4
|
||||
Number of species in diamond = 1
|
||||
Number of species in diamond_100 = 8
|
||||
Number of reactions = 20
|
||||
0 1 -8.96e-05
|
||||
1 2 4.48e-05
|
||||
2 3 -3.52e-08
|
||||
3 4 nil
|
||||
4 0 3.52e-08
|
||||
5 2 nil
|
||||
6 1 nil
|
||||
7 1 nil
|
||||
8 0 nil
|
||||
9 4 nil
|
||||
10 3 nil
|
||||
11 3 nil
|
||||
12 2 nil
|
||||
sum = nil
|
||||
growth rate = 0.432 microns per hour
|
||||
Coverages:
|
||||
0 c6HH 0.462
|
||||
1 c6H* 0.0371
|
||||
2 c6*H 0.474
|
||||
3 c6** 0.0219
|
||||
4 c6HM 0.00175
|
||||
5 c6HM* 2.56e-05
|
||||
6 c6*M 0.00265
|
||||
7 c6B 3.82e-05
|
||||
Number of reactions = 20
|
||||
0 1 -8.96e-05
|
||||
1 2 4.48e-05
|
||||
2 3 -3.52e-08
|
||||
3 4 nil
|
||||
4 0 3.52e-08
|
||||
5 2 nil
|
||||
6 1 nil
|
||||
7 1 nil
|
||||
8 0 nil
|
||||
9 4 nil
|
||||
10 3 nil
|
||||
11 3 nil
|
||||
12 2 nil
|
||||
sum = nil
|
||||
growth rate = 0.432 microns per hour
|
||||
Coverages:
|
||||
0 c6HH 0.462
|
||||
1 c6H* 0.0371
|
||||
2 c6*H 0.474
|
||||
3 c6** 0.0219
|
||||
4 c6HM 0.00175
|
||||
5 c6HM* 2.56e-05
|
||||
6 c6*M 0.00265
|
||||
7 c6B 3.82e-05
|
||||
|
|
@ -1,233 +0,0 @@
|
|||
/**
|
||||
* @file runDiamond.cpp
|
||||
*
|
||||
*/
|
||||
|
||||
// Example
|
||||
//
|
||||
// Note that this example needs updating. It works fine, but is
|
||||
// written in a way that is less than transparent or
|
||||
// user-friendly. This could be rewritten using class Interface to
|
||||
// make things simpler.
|
||||
|
||||
#include "cantera/kinetics.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace Cantera;
|
||||
|
||||
void printDbl(double val)
|
||||
{
|
||||
if (fabs(val) < 5.0E-17) {
|
||||
cout << " nil";
|
||||
} else {
|
||||
cout << val;
|
||||
}
|
||||
}
|
||||
|
||||
int main(int argc, char** argv)
|
||||
{
|
||||
int i, k;
|
||||
string infile = "diamond.xml";
|
||||
|
||||
try {
|
||||
XML_Node* xc = get_XML_File(infile);
|
||||
cout.precision(3);
|
||||
|
||||
XML_Node* const xg = xc->findNameID("phase", "gas");
|
||||
ThermoPhase* gasTP = newPhase(*xg);
|
||||
int nsp = gasTP->nSpecies();
|
||||
cout << "Number of species = " << nsp << endl;
|
||||
|
||||
XML_Node* const xd = xc->findNameID("phase", "diamond");
|
||||
ThermoPhase* diamondTP = newPhase(*xd);
|
||||
int nsp_diamond = diamondTP->nSpecies();
|
||||
cout << "Number of species in diamond = " << nsp_diamond << endl;
|
||||
|
||||
|
||||
XML_Node* const xs = xc->findNameID("phase", "diamond_100");
|
||||
ThermoPhase* diamond100TP = newPhase(*xs);
|
||||
int nsp_d100 = diamond100TP->nSpecies();
|
||||
cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
|
||||
|
||||
vector<ThermoPhase*> phaseList { gasTP, diamondTP, diamond100TP };
|
||||
InterfaceKinetics* iKin_ptr = new InterfaceKinetics();
|
||||
importKinetics(*xs, phaseList, iKin_ptr);
|
||||
int nr = iKin_ptr->nReactions();
|
||||
cout << "Number of reactions = " << nr << endl;
|
||||
|
||||
double x[20];
|
||||
for (i = 0; i < 20; i++) {
|
||||
x[i] = 0.0;
|
||||
}
|
||||
x[0] = 0.0010;
|
||||
x[1] = 0.9888;
|
||||
x[2] = 0.0002;
|
||||
x[3] = 0.0100;
|
||||
double p = 20.0*OneAtm/760.0;
|
||||
|
||||
gasTP->setState_TPX(1200., p, x);
|
||||
|
||||
for (i = 0; i < 20; i++) {
|
||||
x[i] = 0.0;
|
||||
}
|
||||
int i0 = diamond100TP->speciesIndex("c6H*");
|
||||
x[i0] = 0.1;
|
||||
int i1 = diamond100TP->speciesIndex("c6HH");
|
||||
x[i1] = 0.9;
|
||||
diamond100TP->setState_TX(1200., x);
|
||||
|
||||
for (i = 0; i < 20; i++) {
|
||||
x[i] = 0.0;
|
||||
}
|
||||
x[0] = 1.0;
|
||||
diamondTP->setState_TPX(1200., p, x);
|
||||
|
||||
iKin_ptr->advanceCoverages(100.);
|
||||
|
||||
// Throw some asserts in here to test that they compile
|
||||
AssertTrace(p == p);
|
||||
AssertThrow(p == p, "main");
|
||||
AssertThrowMsg(i == 20, "main", "are you kidding");
|
||||
|
||||
double src[20];
|
||||
for (i = 0; i < 20; i++) {
|
||||
src[i] = 0.0;
|
||||
}
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
double sum = 0.0;
|
||||
double naH = 0.0;
|
||||
for (k = 0; k < 13; k++) {
|
||||
if (k < 4) {
|
||||
naH = gasTP->nAtoms(k, 0);
|
||||
} else if (k == 4) {
|
||||
naH = 0;
|
||||
} else if (k > 4) {
|
||||
int itp = k - 5;
|
||||
naH = diamond100TP->nAtoms(itp, 0);
|
||||
}
|
||||
cout << k << " " << naH << " " ;
|
||||
printDbl(src[k]);
|
||||
cout << endl;
|
||||
sum += naH * src[k];
|
||||
|
||||
}
|
||||
|
||||
cout << "sum = ";
|
||||
printDbl(sum);
|
||||
cout << endl;
|
||||
double mwd = diamondTP->molecularWeight(0);
|
||||
double dens = diamondTP->density();
|
||||
double gr = src[4] * mwd / dens;
|
||||
gr *= 1.0E6 * 3600.;
|
||||
cout << "growth rate = " << gr << " microns per hour" << endl;
|
||||
|
||||
|
||||
diamond100TP->getMoleFractions(x);
|
||||
cout << "Coverages:" << endl;
|
||||
for (k = 0; k < 8; k++) {
|
||||
cout << k << " " << diamond100TP->speciesName(k)
|
||||
<< " "
|
||||
<< x[k] << endl;
|
||||
}
|
||||
|
||||
|
||||
/*********************************************************************************/
|
||||
/*
|
||||
* OK NOW DUPLICATE EVERYTHING AND RECALCULATE
|
||||
*/
|
||||
ThermoPhase* gasTP_dupl = gasTP->duplMyselfAsThermoPhase();
|
||||
ThermoPhase* diamondTP_dupl = diamondTP->duplMyselfAsThermoPhase();
|
||||
ThermoPhase* diamond100TP_dupl = diamond100TP->duplMyselfAsThermoPhase();
|
||||
|
||||
vector<ThermoPhase*> phaseList_dupl { gasTP_dupl, diamondTP_dupl,
|
||||
diamond100TP_dupl };
|
||||
InterfaceKinetics* iKin_ptr_dupl = new InterfaceKinetics();
|
||||
importKinetics(*xs, phaseList_dupl, iKin_ptr_dupl);
|
||||
int nr_dupl = iKin_ptr_dupl->nReactions();
|
||||
cout << "Number of reactions = " << nr_dupl << endl;
|
||||
|
||||
|
||||
for (i = 0; i < 20; i++) {
|
||||
x[i] = 0.0;
|
||||
}
|
||||
x[0] = 0.0010;
|
||||
x[1] = 0.9888;
|
||||
x[2] = 0.0002;
|
||||
x[3] = 0.0100;
|
||||
p = 20.0*OneAtm/760.0;
|
||||
|
||||
gasTP_dupl->setState_TPX(1200., p, x);
|
||||
|
||||
for (i = 0; i < 20; i++) {
|
||||
x[i] = 0.0;
|
||||
}
|
||||
i0 = diamond100TP_dupl->speciesIndex("c6H*");
|
||||
x[i0] = 0.1;
|
||||
i1 = diamond100TP_dupl->speciesIndex("c6HH");
|
||||
x[i1] = 0.9;
|
||||
diamond100TP_dupl->setState_TX(1200., x);
|
||||
|
||||
for (i = 0; i < 20; i++) {
|
||||
x[i] = 0.0;
|
||||
}
|
||||
x[0] = 1.0;
|
||||
diamondTP_dupl->setState_TPX(1200., p, x);
|
||||
|
||||
iKin_ptr_dupl->advanceCoverages(100.);
|
||||
|
||||
// Throw some asserts in here to test that they compile
|
||||
AssertTrace(p == p);
|
||||
AssertThrow(p == p, "main");
|
||||
AssertThrowMsg(i == 20, "main", "are you kidding");
|
||||
|
||||
|
||||
for (i = 0; i < 20; i++) {
|
||||
src[i] = 0.0;
|
||||
}
|
||||
iKin_ptr_dupl->getNetProductionRates(src);
|
||||
sum = 0.0;
|
||||
naH = 0.0;
|
||||
for (k = 0; k < 13; k++) {
|
||||
if (k < 4) {
|
||||
naH = gasTP_dupl->nAtoms(k, 0);
|
||||
} else if (k == 4) {
|
||||
naH = 0;
|
||||
} else if (k > 4) {
|
||||
int itp = k - 5;
|
||||
naH = diamond100TP_dupl->nAtoms(itp, 0);
|
||||
}
|
||||
cout << k << " " << naH << " " ;
|
||||
printDbl(src[k]);
|
||||
cout << endl;
|
||||
sum += naH * src[k];
|
||||
|
||||
}
|
||||
|
||||
cout << "sum = ";
|
||||
printDbl(sum);
|
||||
cout << endl;
|
||||
mwd = diamondTP_dupl->molecularWeight(0);
|
||||
dens = diamondTP_dupl->density();
|
||||
gr = src[4] * mwd / dens;
|
||||
gr *= 1.0E6 * 3600.;
|
||||
cout << "growth rate = " << gr << " microns per hour" << endl;
|
||||
|
||||
|
||||
diamond100TP_dupl->getMoleFractions(x);
|
||||
cout << "Coverages:" << endl;
|
||||
for (k = 0; k < 8; k++) {
|
||||
cout << k << " " << diamond100TP_dupl->speciesName(k)
|
||||
<< " "
|
||||
<< x[k] << endl;
|
||||
}
|
||||
|
||||
|
||||
|
||||
} catch (CanteraError& err) {
|
||||
std::cout << err.what() << std::endl;
|
||||
return -1;
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
/***********************************************************/
|
||||
Loading…
Add table
Reference in a new issue