Added the GvI test.
This commit is contained in:
Harry Moffat
parent
480829a8a7
commit
fd6141eddf
13 changed files with 1099 additions and 0 deletions
22
test_problems/cathermo/HMW_graph_GvI/.cvsignore
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test_problems/cathermo/HMW_graph_GvI/.cvsignore
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Makefile
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.cvsignore.swp
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.depends
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Gex_standalone
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HMW_graph_GvT
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HMW_graph_GvT.d
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diff_test.out
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output.txt
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outputa.txt
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sortAlgorithms.d
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T298.csv
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T373.csv
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T423.csv
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T523.csv
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T548.csv
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T573.csv
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HMW_graph_GvI
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HMW_graph_GvI.d
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T473.csv
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test.diff
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test2.diff
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243
test_problems/cathermo/HMW_graph_GvI/HMW_NaCl.xml
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test_problems/cathermo/HMW_graph_GvI/HMW_NaCl.xml
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<?xml version="1.0"?>
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<!--
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$Id$
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$Source$
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$Name$
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NaCl modeling Based on the Silvester&Pitzer 1977 treatment:
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(L. F. Silvester, K. S. Pitzer, "Thermodynamics of Electrolytes:
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8. High-Temperature Properties, including Enthalpy and Heat
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Capacity, with application to sodium chloride",
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J. Phys. Chem., 81, 19 1822 - 1828 (1977)
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-->
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<ctml>
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<phase id="NaCl_electrolyte" dim="3">
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<speciesArray datasrc="#species_waterSolution">
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H2O(L) Cl- H+ Na+ OH-
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</speciesArray>
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<state>
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<temperature units="K"> 298.15 </temperature>
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<pressure units="Pa"> 101325.0 </pressure>
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<soluteMolalities>
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Na+:6.0954
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Cl-:6.0954
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H+:2.1628E-9
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OH-:1.3977E-6
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</soluteMolalities>
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</state>
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<thermo model="HMW">
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<standardConc model="solvent_volume" />
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<activityCoefficients model="Pitzer" TempModel="complex1">
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<!-- Pitzer Coefficients
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These coefficients are from Pitzer's main
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paper, in his book.
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-->
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<A_Debye model="water" />
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<ionicRadius default="3.042843" units="Angstroms">
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</ionicRadius>
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<binarySaltParameters cation="Na+" anion="Cl-">
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<beta0> 0.0765, 0.008946, -3.3158E-6,
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-777.03, -4.4706
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</beta0>
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<beta1> 0.2664, 6.1608E-5, 1.0715E-6 </beta1>
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<beta2> 0.0 </beta2>
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<Cphi> 0.00127, -4.655E-5, 0.0,
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33.317, 0.09421
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</Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<binarySaltParameters cation="H+" anion="Cl-">
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<beta0> 0.1775, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1> 0.2945, 0.0, 0.0 </beta1>
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<beta2> 0.0 </beta2>
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<Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<binarySaltParameters cation="Na+" anion="OH-">
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<beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1> 0.253, 0.0, 0.0 </beta1>
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<beta2> 0.0 </beta2>
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<Cphi> 0.0044, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<thetaAnion anion1="Cl-" anion2="OH-">
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<Theta> -0.05 </Theta>
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</thetaAnion>
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<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
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<Theta> -0.05 </Theta>
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<Psi> -0.006 </Psi>
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</psiCommonCation>
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<thetaCation cation1="Na+" cation2="H+">
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<Theta> 0.036 </Theta>
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</thetaCation>
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<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
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<Theta> 0.036 </Theta>
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<Psi> -0.004 </Psi>
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</psiCommonAnion>
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</activityCoefficients>
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<solvent> H2O(L) </solvent>
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</thermo>
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<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
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<kinetics model="none" >
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</kinetics>
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</phase>
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<speciesData id="species_waterSolution">
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<species name="H2O(L)">
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<!-- H2O(L) liquid standard state -> pure H2O
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The origin of the NASA polynomial is a bit murky. It does
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fit the vapor pressure curve at 298K adequately.
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-->
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<atomArray>H:2 O:1 </atomArray>
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<thermo>
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<NASA Tmax="600.0" Tmin="273.14999999999998" P0="100000.0">
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<floatArray name="coeffs" size="7">
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7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
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2.781789810E-09, -4.188654990E+04, -2.882801370E+02
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</floatArray>
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</NASA>
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</thermo>
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<standardState model="constant_incompressible">
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<!--
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Molar volume in m3 kmol-1.
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(this is from Pitzer, Peiper, and Busey. However,
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the result can be easily derived from ~ 1gm/cm**3)
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-->
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<molarVolume> 0.018068 </molarVolume>
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</standardState>
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</species>
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<species name="Na+">
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<!-- Na+ (aq) standard state based on the unity molality convention
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The shomate polynomial was created from the SUPCRT92
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J. Phys Chem Ref article, and the codata recommended
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values. DelHf(298.15) = -240.34 kJ/gmol
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S(298.15) = 58.45 J/gmolK
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There was a slight discrepency between those two, which was
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resolved in favor of codata.
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Notes: the order of the polynomials can be decreased by
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dropping terms from the complete Shomate poly.
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-->
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<atomArray> Na:1 </atomArray>
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<charge> +1 </charge>
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<thermo>
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<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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<floatArray size="7">
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12321.25829 , -54984.45383 , 91695.71717 ,
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-54412.15442 , -234.4221295 , -2958.883542 ,
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26449.31197
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</floatArray>
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</Shomate>
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</thermo>
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<standardState model="constant_incompressible">
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<!-- Na+ (aq) molar volume
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Molar volume in m3 kmol-1.
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(this is from Pitzer, Peiper, and Busey. We divide
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NaCl (aq) value by 2 to get this)
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-->
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<molarVolume> 0.00834 </molarVolume>
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</standardState>
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</species>
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<species name="Cl-">
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<!-- Cl- (aq) standard state based on the unity molality convention
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The shomate polynomial was created from the SUPCRT92
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J. Phys Chem Ref article, and the codata recommended
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values. DelHf(298.15) = -167.08 kJ/gmol
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S(298.15) = 56.60 J/gmolK
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There was a slight discrepency between those two, which was
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resolved in favor of codata.
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Notes: the order of the polynomials can be decreased by
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dropping terms from the complete Shomate poly.
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-->
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<atomArray> Cl:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="constant_incompressible">
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<!-- Cl- (aq) molar volume
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Molar volume in m3 kmol-1.
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(this is from Pitzer, Peiper, and Busey. We divide
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NaCl (aq) value by 2 to get this)
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-->
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<molarVolume> 0.00834 </molarVolume>
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</standardState>
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<thermo>
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<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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<floatArray size="7">
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56696.2042 , -297835.978 , 581426.549 ,
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-401759.991 , -804.301136 , -10873.8257 ,
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130650.697
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</floatArray>
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</Shomate>
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</thermo>
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</species>
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<species name="H+">
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<!-- H+ (aq) standard state based on the unity molality convention
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The H+ standard state is set to zeroes by convention. This
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includes it's contribution to the molar volume of solution.
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-->
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<atomArray> H:1 </atomArray>
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<charge> +1 </charge>
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<standardState model="constant_incompressible">
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<molarVolume> 0.0 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="625.15." Tmin="273.15">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 3 </numPoints>
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<floatArray size="3" title="Mu0Values" units="Dimensionless">
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0.0 , 0.0, 0.0
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</floatArray>
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<floatArray size="3" title="Mu0Temperatures">
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273.15, 298.15 , 623.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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<species name="OH-">
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<!-- OH- (aq) standard state based on the unity molality convention
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The shomate polynomial was created with data from the SUPCRT92
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J. Phys Chem Ref article, and from the codata recommended
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values. DelHf(298.15) = -230.015 kJ/gmol
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S(298.15) = -10.90 J/gmolK
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There was a slight discrepency between those two, which was
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resolved in favor of codata.
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Notes: the order of the polynomials can be decreased by
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dropping terms from the complete Shomate poly.
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-->
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<atomArray> O:1 H:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="constant_incompressible">
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<!-- OH- (aq) molar volume
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This value is currently made up.
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-->
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<molarVolume> 0.00834 </molarVolume>
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</standardState>
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<thermo>
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<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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<floatArray size="7">
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44674.99961 , -234943.0414 , 460522.8260 ,
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-320695.1836 , -638.5044716 , -8683.955813 ,
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102874.2667
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</floatArray>
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</Shomate>
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</thermo>
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</species>
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</speciesData>
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</ctml>
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185
test_problems/cathermo/HMW_graph_GvI/HMW_graph_GvI.cpp
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test_problems/cathermo/HMW_graph_GvI/HMW_graph_GvI.cpp
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/**
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*
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* @file HMW_graph_1.cpp
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*/
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/*
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* $Author$
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* $Date$
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* $Revision$
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*/
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#include <stdio.h>
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#ifdef SRCDIRTREE
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#include "ct_defs.h"
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#include "logger.h"
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#include "HMWSoln.h"
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#else
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#include "cantera/Cantera.h"
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#include "cantera/kernel/logger.h"
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#include "HMWSoln.h"
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#endif
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using namespace Cantera;
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class fileLog: public Logger {
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public:
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fileLog(string fName) {
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m_fName = fName;
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m_fs.open(fName.c_str());
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}
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virtual void write(const string& msg) {
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m_fs << msg;
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}
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virtual ~fileLog() {
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m_fs.close();
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}
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string m_fName;
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fstream m_fs;
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};
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void printUsage() {
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cout << "usage: HMW_test " << endl;
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cout <<" -> Everything is hardwired" << endl;
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}
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void pAtable(HMWSoln *HMW) {
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int nsp = HMW->nSpecies();
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double acMol[100];
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double mf[100];
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double activities[100];
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double moll[100];
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for (int i = 0; i < 100; i++) {
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acMol[i] = 1.0;
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mf[i] = 0.0;
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activities[i] = 1.0;
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moll[i] = 0.0;
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}
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HMW->getMolalityActivityCoefficients(acMol);
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HMW->getMoleFractions(mf);
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HMW->getActivities(activities);
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HMW->getMolalities(moll);
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string sName;
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printf(" Name Activity ActCoeffMolal "
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" MoleFract Molality\n");
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for (int k = 0; k < nsp; k++) {
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sName = HMW->speciesName(k);
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printf("%16s %13g %13g %13g %13g\n",
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sName.c_str(), activities[k], acMol[k], mf[k], moll[k]);
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}
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}
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int main(int argc, char **argv)
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{
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int retn = 0;
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int i;
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string commandFile;
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try {
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char iFile[80];
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strcpy(iFile, "HMW_NaCl.xml");
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if (argc > 1) {
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strcpy(iFile, argv[1]);
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}
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double Temp = 273.15 + 275.;
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double aTemp[7];
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aTemp[0] = 298.15;
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aTemp[1] = 273.15 + 100.;
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aTemp[2] = 273.15 + 150.;
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aTemp[3] = 273.15 + 200.;
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aTemp[4] = 273.15 + 250.;
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aTemp[5] = 273.15 + 275.;
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aTemp[6] = 273.15 + 300.;
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//fileLog *fl = new fileLog("HMW_graph_1.log");
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//setLogger(fl);
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HMWSoln *HMW = new HMWSoln(iFile, "NaCl_electrolyte");
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int nsp = HMW->nSpecies();
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||||||
|
double acMol[100];
|
||||||
|
double act[100];
|
||||||
|
double mf[100];
|
||||||
|
double moll[100];
|
||||||
|
|
||||||
|
for (i = 0; i < 100; i++) {
|
||||||
|
acMol[i] = 1.0;
|
||||||
|
act[i] = 1.0;
|
||||||
|
mf[i] = 0.0;
|
||||||
|
moll[i] = 0.0;
|
||||||
|
}
|
||||||
|
|
||||||
|
HMW->getMoleFractions(mf);
|
||||||
|
string sName;
|
||||||
|
FILE *ff;
|
||||||
|
char fname[64];
|
||||||
|
|
||||||
|
for (int jTemp = 0; jTemp < 7; jTemp++) {
|
||||||
|
Temp = aTemp[jTemp];
|
||||||
|
sprintf(fname, "T%3.0f.csv", Temp);
|
||||||
|
|
||||||
|
ff = fopen(fname, "w");
|
||||||
|
HMW->setState_TP(Temp, 1.01325E5);
|
||||||
|
printf(" Temperature = %g K\n", Temp);
|
||||||
|
int i1 = HMW->speciesIndex("Na+");
|
||||||
|
int i2 = HMW->speciesIndex("Cl-");
|
||||||
|
int i3 = HMW->speciesIndex("H2O(L)");
|
||||||
|
for (i = 1; i < nsp; i++) {
|
||||||
|
moll[i] = 0.0;
|
||||||
|
}
|
||||||
|
HMW->setState_TPM(Temp, OneAtm, moll);
|
||||||
|
double Itop = 10.;
|
||||||
|
double Ibot = 0.0;
|
||||||
|
double ISQRTtop = sqrt(Itop);
|
||||||
|
double ISQRTbot = sqrt(Ibot);
|
||||||
|
double ISQRT;
|
||||||
|
double Is = 0.0;
|
||||||
|
int its = 100;
|
||||||
|
bool doneSp = false;
|
||||||
|
fprintf(ff," Is, sqrtIs, meanAc,"
|
||||||
|
" log10(meanAC), acMol_Na+,"
|
||||||
|
" acMol_Cl-, ac_Water, act_Water, OsmoticCoeff\n");
|
||||||
|
for (i = 0; i < its; i++) {
|
||||||
|
ISQRT = ISQRTtop*((double)i)/(its - 1.0)
|
||||||
|
+ ISQRTbot*(1.0 - (double)i/(its - 1.0));
|
||||||
|
|
||||||
|
Is = ISQRT * ISQRT;
|
||||||
|
if (!doneSp) {
|
||||||
|
if (Is > 6.146) {
|
||||||
|
Is = 6.146;
|
||||||
|
doneSp = true;
|
||||||
|
i = i - 1;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
moll[i1] = Is;
|
||||||
|
moll[i2] = Is;
|
||||||
|
HMW->setMolalities(moll);
|
||||||
|
HMW->getMolalityActivityCoefficients(acMol);
|
||||||
|
HMW->getActivities(act);
|
||||||
|
double oc = HMW->osmoticCoefficient();
|
||||||
|
double meanAC = sqrt(acMol[i1] * acMol[i2]);
|
||||||
|
fprintf(ff,"%15g, %15g, %15g, %15g, %15g, %15g, %15g, %15g, %15g\n",
|
||||||
|
Is, ISQRT, meanAC, log10(meanAC),
|
||||||
|
acMol[i1], acMol[i2], acMol[i3], act[i3], oc);
|
||||||
|
}
|
||||||
|
fclose(ff);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
delete HMW;
|
||||||
|
HMW = 0;
|
||||||
|
Cantera::appdelete();
|
||||||
|
|
||||||
|
return retn;
|
||||||
|
|
||||||
|
} catch (CanteraError) {
|
||||||
|
|
||||||
|
showErrors();
|
||||||
|
return -1;
|
||||||
|
}
|
||||||
|
}
|
||||||
113
test_problems/cathermo/HMW_graph_GvI/Makefile.in
Normal file
113
test_problems/cathermo/HMW_graph_GvI/Makefile.in
Normal file
|
|
@ -0,0 +1,113 @@
|
||||||
|
#!/bin/sh
|
||||||
|
|
||||||
|
############################################################################
|
||||||
|
#
|
||||||
|
# Makefile to compile and link a C++ application to
|
||||||
|
# Cantera.
|
||||||
|
#
|
||||||
|
#############################################################################
|
||||||
|
|
||||||
|
# addition to suffixes
|
||||||
|
.SUFFIXES : .d
|
||||||
|
|
||||||
|
# the name of the executable program to be created
|
||||||
|
PROG_NAME = HMW_graph_GvT
|
||||||
|
|
||||||
|
# the object files to be linked together. List those generated from Fortran
|
||||||
|
# and from C/C++ separately
|
||||||
|
OBJS = HMW_graph_GvT.o sortAlgorithms.o
|
||||||
|
|
||||||
|
# Location of the current build. Will assume that tests are run
|
||||||
|
# in the source directory tree location
|
||||||
|
src_dir_tree = 1
|
||||||
|
|
||||||
|
# additional flags to be passed to the linker. If your program
|
||||||
|
# requires other external libraries, put them here
|
||||||
|
LINK_OPTIONS = @EXTRA_LINK@
|
||||||
|
|
||||||
|
#############################################################################
|
||||||
|
|
||||||
|
# Check to see whether we are in the msvc++ environment
|
||||||
|
os_is_win = @OS_IS_WIN@
|
||||||
|
|
||||||
|
# Fortran libraries
|
||||||
|
FORT_LIBS = @FLIBS@
|
||||||
|
|
||||||
|
# the C++ compiler
|
||||||
|
CXX = @CXX@
|
||||||
|
|
||||||
|
# C++ compile flags
|
||||||
|
ifeq ($(src_dir_tree), 1)
|
||||||
|
CXX_FLAGS = -DSRCDIRTREE @CXXFLAGS@
|
||||||
|
else
|
||||||
|
CXX_FLAGS = @CXXFLAGS@
|
||||||
|
endif
|
||||||
|
|
||||||
|
# Ending C++ linking libraries
|
||||||
|
LCXX_END_LIBS = @LCXX_END_LIBS@
|
||||||
|
|
||||||
|
# the directory where the Cantera libraries are located
|
||||||
|
CANTERA_LIBDIR=@buildlib@
|
||||||
|
|
||||||
|
# required Cantera libraries
|
||||||
|
CANTERA_LIBS = @LOCAL_LIBS@ -lctcxx
|
||||||
|
|
||||||
|
# the directory where Cantera include files may be found.
|
||||||
|
ifeq ($(src_dir_tree), 1)
|
||||||
|
CANTERA_INCDIR=../../../Cantera/src
|
||||||
|
INCLUDES=-I$(CANTERA_INCDIR) -I$(CANTERA_INCDIR)/thermo
|
||||||
|
else
|
||||||
|
CANTERA_INCDIR=@ctroot@/build/include/cantera
|
||||||
|
INCLUDES=-I$(CANTERA_INCDIR) -I$(CANTERA_INCDIR)/kernel
|
||||||
|
endif
|
||||||
|
|
||||||
|
# flags passed to the C++ compiler/linker for the linking step
|
||||||
|
LCXX_FLAGS = -L$(CANTERA_LIBDIR) @LOCAL_LIB_DIRS@ @CXXFLAGS@
|
||||||
|
|
||||||
|
# How to compile C++ source files to object files
|
||||||
|
.@CXX_EXT@.@OBJ_EXT@:
|
||||||
|
$(CXX) -c $< $(INCLUDES) $(CXX_FLAGS)
|
||||||
|
|
||||||
|
# How to compile the dependency file
|
||||||
|
.cpp.d:
|
||||||
|
g++ -MM $(INCLUDES) $(CXX_FLAGS) $*.cpp > $*.d
|
||||||
|
|
||||||
|
# List of dependency files to be created
|
||||||
|
DEPENDS=$(OBJS:.o=.d)
|
||||||
|
|
||||||
|
# Program Name
|
||||||
|
PROGRAM = $(PROG_NAME)$(EXE_EXT)
|
||||||
|
|
||||||
|
all: $(PROGRAM) .depends
|
||||||
|
|
||||||
|
$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libcantera.a \
|
||||||
|
$(CANTERA_LIBDIR)/libcaThermo.a
|
||||||
|
$(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \
|
||||||
|
$(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \
|
||||||
|
$(LCXX_END_LIBS)
|
||||||
|
|
||||||
|
|
||||||
|
# depends target -> forces recalculation of dependencies
|
||||||
|
depends:
|
||||||
|
@MAKE@ .depends
|
||||||
|
|
||||||
|
.depends: $(DEPENDS)
|
||||||
|
cat $(DEPENDS) > .depends
|
||||||
|
|
||||||
|
# Do the test -> For the windows vc++ environment, we have to skip checking on
|
||||||
|
# whether the program is uptodate, because we don't utilize make
|
||||||
|
# in that environment to build programs.
|
||||||
|
test:
|
||||||
|
ifeq ($(os_is_win), 1)
|
||||||
|
else
|
||||||
|
@MAKE@ $(PROGRAM)
|
||||||
|
endif
|
||||||
|
./runtest
|
||||||
|
|
||||||
|
clean:
|
||||||
|
$(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends
|
||||||
|
../../../bin/rm_cvsignore
|
||||||
|
(if test -d SunWS_cache ; then \
|
||||||
|
$(RM) -rf SunWS_cache ; \
|
||||||
|
fi )
|
||||||
|
|
||||||
39
test_problems/cathermo/HMW_graph_GvI/NaCl_Solid.xml
Normal file
39
test_problems/cathermo/HMW_graph_GvI/NaCl_Solid.xml
Normal file
|
|
@ -0,0 +1,39 @@
|
||||||
|
|
||||||
|
<?xml version="1.0"?>
|
||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes"/>
|
||||||
|
|
||||||
|
<!-- phase NaCl(S) -->
|
||||||
|
<phase dim="3" id="NaCl(S)">
|
||||||
|
<elementArray datasrc="elements.xml">
|
||||||
|
O H C Fe Ca N Na Cl
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
|
||||||
|
<thermo model="StoichSubstance">
|
||||||
|
<density units="g/cm3">2.165</density>
|
||||||
|
</thermo>
|
||||||
|
<transport model="None"/>
|
||||||
|
<kinetics model="none"/>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<!-- species definitions -->
|
||||||
|
<speciesData id="species_NaCl(S)">
|
||||||
|
|
||||||
|
<!-- species NaCl(S) -->
|
||||||
|
<species name="NaCl(S)">
|
||||||
|
<atomArray> Na:1 Cl:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
|
||||||
|
<floatArray size="7">
|
||||||
|
50.72389, 6.672267, -2.517167,
|
||||||
|
10.15934, -0.200675, -427.2115,
|
||||||
|
130.3973
|
||||||
|
</floatArray>
|
||||||
|
</Shomate>
|
||||||
|
</thermo>
|
||||||
|
<density units="g/cm3">2.165</density>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
13
test_problems/cathermo/HMW_graph_GvI/README
Normal file
13
test_problems/cathermo/HMW_graph_GvI/README
Normal file
|
|
@ -0,0 +1,13 @@
|
||||||
|
|
||||||
|
Notes on this calculation
|
||||||
|
|
||||||
|
Silverster and Pitzer have the following numbers for equilibrium at 25C
|
||||||
|
Delta_G0 = -9.0416 kJ gmol-1
|
||||||
|
m_sat = 6.146
|
||||||
|
meanAC_moll = 1.008
|
||||||
|
This table is meant to run through that calculation. at 298.15.
|
||||||
|
Thus Delta_G(298.15) should be 0.0. It's -0.00487 kJ/gmol -> very close =).
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
102
test_problems/cathermo/HMW_graph_GvI/T298_blessed.csv
Normal file
102
test_problems/cathermo/HMW_graph_GvI/T298_blessed.csv
Normal file
|
|
@ -0,0 +1,102 @@
|
||||||
|
Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+, acMol_Cl-, ac_Water, act_Water, OsmoticCoeff
|
||||||
|
0, 0, 1, 0, 1, 1, 1, 1, 1
|
||||||
|
0.0010203, 0.0319422, 0.964727, -0.0155957, 0.964727, 0.964727, 1, 0.999964, 0.988291
|
||||||
|
0.00408122, 0.0638844, 0.933479, -0.0298955, 0.933479, 0.933479, 1, 0.999856, 0.978042
|
||||||
|
0.00918274, 0.0958266, 0.905674, -0.043028, 0.905674, 0.905674, 1.00001, 0.999679, 0.96908
|
||||||
|
0.0163249, 0.127769, 0.880831, -0.0551073, 0.880831, 0.880831, 1.00002, 0.999435, 0.961252
|
||||||
|
0.0255076, 0.159711, 0.858551, -0.0662341, 0.858551, 0.858551, 1.00004, 0.999123, 0.954426
|
||||||
|
0.0367309, 0.191653, 0.838499, -0.0764976, 0.838499, 0.838499, 1.00007, 0.998746, 0.948487
|
||||||
|
0.0499949, 0.223595, 0.820395, -0.0859768, 0.820395, 0.820395, 1.0001, 0.998302, 0.943335
|
||||||
|
0.0652995, 0.255538, 0.804004, -0.094742, 0.804004, 0.804004, 1.00014, 0.997793, 0.938881
|
||||||
|
0.0826446, 0.28748, 0.789123, -0.102855, 0.789123, 0.789123, 1.00019, 0.99722, 0.935051
|
||||||
|
0.10203, 0.319422, 0.775583, -0.110372, 0.775583, 0.775583, 1.00024, 0.99658, 0.931778
|
||||||
|
0.123457, 0.351364, 0.763237, -0.117341, 0.763237, 0.763237, 1.00031, 0.995876, 0.929004
|
||||||
|
0.146924, 0.383306, 0.75196, -0.123805, 0.75196, 0.75196, 1.00037, 0.995106, 0.926679
|
||||||
|
0.172431, 0.415249, 0.741645, -0.129804, 0.741645, 0.741645, 1.00045, 0.994271, 0.924761
|
||||||
|
0.19998, 0.447191, 0.732199, -0.135371, 0.732199, 0.732199, 1.00053, 0.99337, 0.923212
|
||||||
|
0.229568, 0.479133, 0.723542, -0.140536, 0.723542, 0.723542, 1.00061, 0.992403, 0.922
|
||||||
|
0.261198, 0.511075, 0.715605, -0.145326, 0.715605, 0.715605, 1.0007, 0.991369, 0.921099
|
||||||
|
0.294868, 0.543017, 0.708328, -0.149765, 0.708328, 0.708328, 1.00079, 0.990268, 0.920484
|
||||||
|
0.330579, 0.57496, 0.701659, -0.153874, 0.701659, 0.701659, 1.00088, 0.9891, 0.920136
|
||||||
|
0.36833, 0.606902, 0.695552, -0.15767, 0.695552, 0.695552, 1.00097, 0.987864, 0.920038
|
||||||
|
0.408122, 0.638844, 0.689969, -0.16117, 0.689969, 0.689969, 1.00107, 0.98656, 0.920177
|
||||||
|
0.449954, 0.670786, 0.684875, -0.164389, 0.684875, 0.684875, 1.00116, 0.985187, 0.920539
|
||||||
|
0.493827, 0.702728, 0.68024, -0.167338, 0.68024, 0.68024, 1.00125, 0.983744, 0.921117
|
||||||
|
0.539741, 0.734671, 0.676039, -0.170028, 0.676039, 0.676039, 1.00133, 0.982231, 0.921902
|
||||||
|
0.587695, 0.766613, 0.672249, -0.17247, 0.672249, 0.672249, 1.00141, 0.980648, 0.922888
|
||||||
|
0.63769, 0.798555, 0.668852, -0.17467, 0.668852, 0.668852, 1.00149, 0.978992, 0.92407
|
||||||
|
0.689726, 0.830497, 0.66583, -0.176637, 0.66583, 0.66583, 1.00155, 0.977264, 0.925445
|
||||||
|
0.743802, 0.862439, 0.663168, -0.178376, 0.663168, 0.663168, 1.0016, 0.975463, 0.92701
|
||||||
|
0.799918, 0.894382, 0.660855, -0.179894, 0.660855, 0.660855, 1.00165, 0.973587, 0.928763
|
||||||
|
0.858076, 0.926324, 0.658881, -0.181193, 0.658881, 0.658881, 1.00168, 0.971636, 0.930704
|
||||||
|
0.918274, 0.958266, 0.657235, -0.182279, 0.657235, 0.657235, 1.00169, 0.969608, 0.932831
|
||||||
|
0.980512, 0.990208, 0.655912, -0.183155, 0.655912, 0.655912, 1.00168, 0.967503, 0.935146
|
||||||
|
1.04479, 1.02215, 0.654904, -0.183822, 0.654904, 0.654904, 1.00166, 0.965318, 0.937648
|
||||||
|
1.11111, 1.05409, 0.654207, -0.184285, 0.654207, 0.654207, 1.00161, 0.963054, 0.94034
|
||||||
|
1.17947, 1.08603, 0.653818, -0.184543, 0.653818, 0.653818, 1.00154, 0.960709, 0.943221
|
||||||
|
1.24987, 1.11798, 0.653732, -0.1846, 0.653732, 0.653732, 1.00144, 0.95828, 0.946295
|
||||||
|
1.32231, 1.14992, 0.653949, -0.184456, 0.653949, 0.653949, 1.0013, 0.955767, 0.949562
|
||||||
|
1.3968, 1.18186, 0.654468, -0.184112, 0.654468, 0.654468, 1.00114, 0.953169, 0.953025
|
||||||
|
1.47332, 1.2138, 0.655288, -0.183568, 0.655288, 0.655288, 1.00094, 0.950483, 0.956686
|
||||||
|
1.55188, 1.24575, 0.656409, -0.182825, 0.656409, 0.656409, 1.0007, 0.947708, 0.960547
|
||||||
|
1.63249, 1.27769, 0.657833, -0.181884, 0.657833, 0.657833, 1.00042, 0.944842, 0.96461
|
||||||
|
1.71513, 1.30963, 0.659562, -0.180744, 0.659562, 0.659562, 1.00009, 0.941883, 0.968878
|
||||||
|
1.79982, 1.34157, 0.661598, -0.179406, 0.661598, 0.661598, 0.999712, 0.93883, 0.973353
|
||||||
|
1.88654, 1.37351, 0.663944, -0.177869, 0.663944, 0.663944, 0.999283, 0.935681, 0.978038
|
||||||
|
1.97531, 1.40546, 0.666604, -0.176132, 0.666604, 0.666604, 0.998797, 0.932434, 0.982935
|
||||||
|
2.06612, 1.4374, 0.669582, -0.174196, 0.669582, 0.669582, 0.998251, 0.929087, 0.988046
|
||||||
|
2.15896, 1.46934, 0.672883, -0.172061, 0.672883, 0.672883, 0.997641, 0.925637, 0.993373
|
||||||
|
2.25385, 1.50128, 0.676512, -0.169724, 0.676512, 0.676512, 0.996963, 0.922083, 0.99892
|
||||||
|
2.35078, 1.53323, 0.680477, -0.167187, 0.680477, 0.680477, 0.996214, 0.918423, 1.00469
|
||||||
|
2.44975, 1.56517, 0.684782, -0.164448, 0.684782, 0.684782, 0.995388, 0.914655, 1.01068
|
||||||
|
2.55076, 1.59711, 0.689436, -0.161506, 0.689436, 0.689436, 0.994481, 0.910776, 1.0169
|
||||||
|
2.65381, 1.62905, 0.694447, -0.158361, 0.694447, 0.694447, 0.99349, 0.906785, 1.02334
|
||||||
|
2.7589, 1.66099, 0.699822, -0.155013, 0.699822, 0.699822, 0.992409, 0.902679, 1.03002
|
||||||
|
2.86603, 1.69294, 0.705571, -0.151459, 0.705571, 0.705571, 0.991234, 0.898456, 1.03693
|
||||||
|
2.97521, 1.72488, 0.711704, -0.1477, 0.711704, 0.711704, 0.989961, 0.894114, 1.04407
|
||||||
|
3.08642, 1.75682, 0.718232, -0.143735, 0.718232, 0.718232, 0.988585, 0.889651, 1.05145
|
||||||
|
3.19967, 1.78876, 0.725165, -0.139563, 0.725165, 0.725165, 0.9871, 0.885064, 1.05906
|
||||||
|
3.31497, 1.82071, 0.732516, -0.135183, 0.732516, 0.732516, 0.985502, 0.880352, 1.06692
|
||||||
|
3.4323, 1.85265, 0.740298, -0.130594, 0.740298, 0.740298, 0.983786, 0.875513, 1.07502
|
||||||
|
3.55168, 1.88459, 0.748523, -0.125795, 0.748523, 0.748523, 0.981947, 0.870544, 1.08336
|
||||||
|
3.67309, 1.91653, 0.757208, -0.120785, 0.757208, 0.757208, 0.97998, 0.865444, 1.09195
|
||||||
|
3.79655, 1.94847, 0.766366, -0.115564, 0.766366, 0.766366, 0.977879, 0.86021, 1.10079
|
||||||
|
3.92205, 1.98042, 0.776015, -0.11013, 0.776015, 0.776015, 0.975641, 0.85484, 1.10988
|
||||||
|
4.04959, 2.01236, 0.786172, -0.104482, 0.786172, 0.786172, 0.973258, 0.849333, 1.11922
|
||||||
|
4.17917, 2.0443, 0.796855, -0.0986207, 0.796855, 0.796855, 0.970728, 0.843687, 1.12881
|
||||||
|
4.31078, 2.07624, 0.808084, -0.0925435, 0.808084, 0.808084, 0.968043, 0.8379, 1.13866
|
||||||
|
4.44444, 2.10819, 0.819879, -0.08625, 0.819879, 0.819879, 0.965199, 0.831971, 1.14876
|
||||||
|
4.58014, 2.14013, 0.832264, -0.0797391, 0.832264, 0.832264, 0.962191, 0.825897, 1.15912
|
||||||
|
4.71789, 2.17207, 0.84526, -0.0730099, 0.84526, 0.84526, 0.959014, 0.819678, 1.16975
|
||||||
|
4.85767, 2.20401, 0.858892, -0.0660612, 0.858892, 0.858892, 0.955662, 0.813313, 1.18063
|
||||||
|
4.99949, 2.23595, 0.873188, -0.0588922, 0.873188, 0.873188, 0.952131, 0.806799, 1.19178
|
||||||
|
5.14335, 2.2679, 0.888174, -0.0515018, 0.888174, 0.888174, 0.948415, 0.800135, 1.2032
|
||||||
|
5.28926, 2.29984, 0.903881, -0.0438888, 0.903881, 0.903881, 0.944509, 0.793322, 1.21488
|
||||||
|
5.4372, 2.33178, 0.920339, -0.0360524, 0.920339, 0.920339, 0.940409, 0.786358, 1.22683
|
||||||
|
5.58718, 2.36372, 0.937581, -0.0279912, 0.937581, 0.937581, 0.93611, 0.779242, 1.23906
|
||||||
|
5.73921, 2.39566, 0.955643, -0.0197044, 0.955643, 0.955643, 0.931607, 0.771973, 1.25155
|
||||||
|
5.89328, 2.42761, 0.974562, -0.0111906, 0.974562, 0.974562, 0.926896, 0.764553, 1.26433
|
||||||
|
6.04938, 2.45955, 0.994377, -0.00244891, 0.994377, 0.994377, 0.921972, 0.756979, 1.27737
|
||||||
|
6.146, 2.49149, 1.00697, 0.00301816, 1.00697, 1.00697, 0.918849, 0.752265, 1.2855
|
||||||
|
6.20753, 2.49149, 1.01513, 0.00652196, 1.01513, 1.01513, 0.916831, 0.749252, 1.2907
|
||||||
|
6.36772, 2.52343, 1.03687, 0.0157231, 1.03687, 1.03687, 0.911469, 0.741373, 1.30431
|
||||||
|
6.52995, 2.55538, 1.05963, 0.0251558, 1.05963, 1.05963, 0.905881, 0.733342, 1.3182
|
||||||
|
6.69421, 2.58732, 1.08348, 0.0348212, 1.08348, 1.08348, 0.900065, 0.725159, 1.33237
|
||||||
|
6.86052, 2.61926, 1.10846, 0.0447206, 1.10846, 1.10846, 0.894017, 0.716826, 1.34683
|
||||||
|
7.02887, 2.6512, 1.13463, 0.0548551, 1.13463, 1.13463, 0.887734, 0.708343, 1.36158
|
||||||
|
7.19927, 2.68314, 1.16205, 0.0652262, 1.16205, 1.16205, 0.881212, 0.699711, 1.37662
|
||||||
|
7.3717, 2.71509, 1.19079, 0.0758349, 1.19079, 1.19079, 0.874449, 0.690933, 1.39196
|
||||||
|
7.54617, 2.74703, 1.22091, 0.0866828, 1.22091, 1.22091, 0.867443, 0.682009, 1.40759
|
||||||
|
7.72268, 2.77897, 1.25248, 0.0977711, 1.25248, 1.25248, 0.860191, 0.672943, 1.42351
|
||||||
|
7.90123, 2.81091, 1.28559, 0.109101, 1.28559, 1.28559, 0.852691, 0.663735, 1.43973
|
||||||
|
8.08183, 2.84286, 1.32031, 0.120675, 1.32031, 1.32031, 0.844943, 0.65439, 1.45626
|
||||||
|
8.26446, 2.8748, 1.35673, 0.132492, 1.35673, 1.35673, 0.836946, 0.644909, 1.47309
|
||||||
|
8.44914, 2.90674, 1.39494, 0.144556, 1.39494, 1.39494, 0.828698, 0.635296, 1.49022
|
||||||
|
8.63585, 2.93868, 1.43505, 0.156868, 1.43505, 1.43505, 0.820199, 0.625554, 1.50766
|
||||||
|
8.82461, 2.97062, 1.47716, 0.169428, 1.47716, 1.47716, 0.811449, 0.615688, 1.52542
|
||||||
|
9.01541, 3.00257, 1.52138, 0.182239, 1.52138, 1.52138, 0.80245, 0.6057, 1.54348
|
||||||
|
9.20824, 3.03451, 1.56784, 0.195302, 1.56784, 1.56784, 0.793201, 0.595596, 1.56187
|
||||||
|
9.40312, 3.06645, 1.61666, 0.208618, 1.61666, 1.61666, 0.783705, 0.585379, 1.58057
|
||||||
|
9.60004, 3.09839, 1.66797, 0.222189, 1.66797, 1.66797, 0.773964, 0.575055, 1.59959
|
||||||
|
9.799, 3.13034, 1.72194, 0.236018, 1.72194, 1.72194, 0.763979, 0.564629, 1.61893
|
||||||
|
10, 3.16228, 1.77871, 0.250104, 1.77871, 1.77871, 0.753755, 0.554107, 1.6386
|
||||||
|
102
test_problems/cathermo/HMW_graph_GvI/T523_blessed.csv
Normal file
102
test_problems/cathermo/HMW_graph_GvI/T523_blessed.csv
Normal file
|
|
@ -0,0 +1,102 @@
|
||||||
|
Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+, acMol_Cl-, ac_Water, act_Water, OsmoticCoeff
|
||||||
|
0, 0, 1, 0, 1, 1, 1, 1, 1
|
||||||
|
0.0010203, 0.0319422, 0.933037, -0.0301011, 0.933037, 0.933037, 1, 0.999964, 0.977367
|
||||||
|
0.00408122, 0.0638844, 0.875241, -0.0578724, 0.875241, 0.875241, 1.00001, 0.999859, 0.957357
|
||||||
|
0.00918274, 0.0958266, 0.824985, -0.0835537, 0.824985, 0.824985, 1.00002, 0.999689, 0.939646
|
||||||
|
0.0163249, 0.127769, 0.780985, -0.107357, 0.780985, 0.780985, 1.00004, 0.999457, 0.923951
|
||||||
|
0.0255076, 0.159711, 0.742214, -0.129471, 0.742214, 0.742214, 1.00008, 0.999164, 0.910026
|
||||||
|
0.0367309, 0.191653, 0.707847, -0.150061, 0.707847, 0.707847, 1.00013, 0.998813, 0.897655
|
||||||
|
0.0499949, 0.223595, 0.677212, -0.169275, 0.677212, 0.677212, 1.0002, 0.998404, 0.886651
|
||||||
|
0.0652995, 0.255538, 0.649762, -0.187246, 0.649762, 0.649762, 1.00029, 0.997939, 0.876849
|
||||||
|
0.0826446, 0.28748, 0.625046, -0.204088, 0.625046, 0.625046, 1.00039, 0.997418, 0.868107
|
||||||
|
0.10203, 0.319422, 0.602689, -0.219906, 0.602689, 0.602689, 1.00051, 0.996842, 0.8603
|
||||||
|
0.123457, 0.351364, 0.58238, -0.234793, 0.58238, 0.58238, 1.00064, 0.996211, 0.853318
|
||||||
|
0.146924, 0.383306, 0.563857, -0.248831, 0.563857, 0.563857, 1.0008, 0.995526, 0.847068
|
||||||
|
0.172431, 0.415249, 0.5469, -0.262092, 0.5469, 0.5469, 1.00097, 0.994786, 0.841466
|
||||||
|
0.19998, 0.447191, 0.531323, -0.274642, 0.531323, 0.531323, 1.00115, 0.993991, 0.836441
|
||||||
|
0.229568, 0.479133, 0.516966, -0.286538, 0.516966, 0.516966, 1.00136, 0.993142, 0.83193
|
||||||
|
0.261198, 0.511075, 0.503694, -0.297833, 0.503694, 0.503694, 1.00158, 0.992239, 0.82788
|
||||||
|
0.294868, 0.543017, 0.491391, -0.308572, 0.491391, 0.491391, 1.00181, 0.991281, 0.824243
|
||||||
|
0.330579, 0.57496, 0.479958, -0.318797, 0.479958, 0.479958, 1.00206, 0.990269, 0.820981
|
||||||
|
0.36833, 0.606902, 0.469307, -0.328543, 0.469307, 0.469307, 1.00233, 0.989202, 0.818057
|
||||||
|
0.408122, 0.638844, 0.459363, -0.337844, 0.459363, 0.459363, 1.00261, 0.988081, 0.815442
|
||||||
|
0.449954, 0.670786, 0.450062, -0.346727, 0.450062, 0.450062, 1.0029, 0.986904, 0.813111
|
||||||
|
0.493827, 0.702728, 0.441347, -0.35522, 0.441347, 0.441347, 1.00321, 0.985673, 0.811041
|
||||||
|
0.539741, 0.734671, 0.433167, -0.363345, 0.433167, 0.433167, 1.00353, 0.984386, 0.809214
|
||||||
|
0.587695, 0.766613, 0.425478, -0.371123, 0.425478, 0.425478, 1.00386, 0.983044, 0.807614
|
||||||
|
0.63769, 0.798555, 0.418243, -0.378572, 0.418243, 0.418243, 1.0042, 0.981646, 0.806227
|
||||||
|
0.689726, 0.830497, 0.411426, -0.385708, 0.411426, 0.411426, 1.00455, 0.980193, 0.805042
|
||||||
|
0.743802, 0.862439, 0.404998, -0.392547, 0.404998, 0.404998, 1.00491, 0.978682, 0.804049
|
||||||
|
0.799918, 0.894382, 0.398932, -0.399102, 0.398932, 0.398932, 1.00528, 0.977115, 0.80324
|
||||||
|
0.858076, 0.926324, 0.393203, -0.405384, 0.393203, 0.393203, 1.00565, 0.975491, 0.802607
|
||||||
|
0.918274, 0.958266, 0.387789, -0.411404, 0.387789, 0.387789, 1.00603, 0.973809, 0.802144
|
||||||
|
0.980512, 0.990208, 0.382672, -0.417173, 0.382672, 0.382672, 1.00641, 0.972069, 0.801847
|
||||||
|
1.04479, 1.02215, 0.377834, -0.422699, 0.377834, 0.377834, 1.0068, 0.970271, 0.801711
|
||||||
|
1.11111, 1.05409, 0.373259, -0.427989, 0.373259, 0.373259, 1.00718, 0.968413, 0.801732
|
||||||
|
1.17947, 1.08603, 0.368933, -0.433053, 0.368933, 0.368933, 1.00757, 0.966496, 0.801906
|
||||||
|
1.24987, 1.11798, 0.364842, -0.437896, 0.364842, 0.364842, 1.00795, 0.964517, 0.802231
|
||||||
|
1.32231, 1.14992, 0.360974, -0.442524, 0.360974, 0.360974, 1.00833, 0.962478, 0.802704
|
||||||
|
1.3968, 1.18186, 0.357319, -0.446944, 0.357319, 0.357319, 1.00871, 0.960377, 0.803322
|
||||||
|
1.47332, 1.2138, 0.353866, -0.451162, 0.353866, 0.353866, 1.00908, 0.958214, 0.804081
|
||||||
|
1.55188, 1.24575, 0.350605, -0.455181, 0.350605, 0.350605, 1.00944, 0.955987, 0.804981
|
||||||
|
1.63249, 1.27769, 0.347529, -0.459009, 0.347529, 0.347529, 1.00979, 0.953697, 0.806018
|
||||||
|
1.71513, 1.30963, 0.344629, -0.462648, 0.344629, 0.344629, 1.01013, 0.951342, 0.807189
|
||||||
|
1.79982, 1.34157, 0.341897, -0.466104, 0.341897, 0.341897, 1.01046, 0.948921, 0.808493
|
||||||
|
1.88654, 1.37351, 0.339327, -0.469382, 0.339327, 0.339327, 1.01077, 0.946435, 0.809925
|
||||||
|
1.97531, 1.40546, 0.336911, -0.472485, 0.336911, 0.336911, 1.01106, 0.943882, 0.811483
|
||||||
|
2.06612, 1.4374, 0.334643, -0.475419, 0.334643, 0.334643, 1.01133, 0.941261, 0.813165
|
||||||
|
2.15896, 1.46934, 0.332517, -0.478187, 0.332517, 0.332517, 1.01158, 0.938573, 0.814966
|
||||||
|
2.25385, 1.50128, 0.330527, -0.480793, 0.330527, 0.330527, 1.01181, 0.935815, 0.816882
|
||||||
|
2.35078, 1.53323, 0.328669, -0.483242, 0.328669, 0.328669, 1.01201, 0.932989, 0.818912
|
||||||
|
2.44975, 1.56517, 0.326936, -0.485538, 0.326936, 0.326936, 1.01219, 0.930093, 0.821049
|
||||||
|
2.55076, 1.59711, 0.325323, -0.487685, 0.325323, 0.325323, 1.01233, 0.927127, 0.823291
|
||||||
|
2.65381, 1.62905, 0.323827, -0.489687, 0.323827, 0.323827, 1.01245, 0.92409, 0.825633
|
||||||
|
2.7589, 1.66099, 0.322441, -0.49155, 0.322441, 0.322441, 1.01253, 0.920983, 0.82807
|
||||||
|
2.86603, 1.69294, 0.321162, -0.493276, 0.321162, 0.321162, 1.01258, 0.917804, 0.830597
|
||||||
|
2.97521, 1.72488, 0.319985, -0.494871, 0.319985, 0.319985, 1.01259, 0.914554, 0.83321
|
||||||
|
3.08642, 1.75682, 0.318905, -0.496338, 0.318905, 0.318905, 1.01257, 0.911233, 0.835902
|
||||||
|
3.19967, 1.78876, 0.317919, -0.497683, 0.317919, 0.317919, 1.0125, 0.90784, 0.838669
|
||||||
|
3.31497, 1.82071, 0.317022, -0.49891, 0.317022, 0.317022, 1.0124, 0.904377, 0.841505
|
||||||
|
3.4323, 1.85265, 0.31621, -0.500024, 0.31621, 0.31621, 1.01225, 0.900842, 0.844403
|
||||||
|
3.55168, 1.88459, 0.315479, -0.501029, 0.315479, 0.315479, 1.01206, 0.897237, 0.847358
|
||||||
|
3.67309, 1.91653, 0.314825, -0.501931, 0.314825, 0.314825, 1.01182, 0.893561, 0.850364
|
||||||
|
3.79655, 1.94847, 0.314244, -0.502733, 0.314244, 0.314244, 1.01154, 0.889817, 0.853413
|
||||||
|
3.92205, 1.98042, 0.313732, -0.503442, 0.313732, 0.313732, 1.01121, 0.886003, 0.856498
|
||||||
|
4.04959, 2.01236, 0.313284, -0.504061, 0.313284, 0.313284, 1.01083, 0.882122, 0.859614
|
||||||
|
4.17917, 2.0443, 0.312898, -0.504597, 0.312898, 0.312898, 1.01041, 0.878173, 0.862753
|
||||||
|
4.31078, 2.07624, 0.312569, -0.505055, 0.312569, 0.312569, 1.00993, 0.874159, 0.865907
|
||||||
|
4.44444, 2.10819, 0.312292, -0.505439, 0.312292, 0.312292, 1.00941, 0.870081, 0.869069
|
||||||
|
4.58014, 2.14013, 0.312065, -0.505755, 0.312065, 0.312065, 1.00884, 0.86594, 0.872231
|
||||||
|
4.71789, 2.17207, 0.311883, -0.506009, 0.311883, 0.311883, 1.00822, 0.861737, 0.875386
|
||||||
|
4.85767, 2.20401, 0.311741, -0.506205, 0.311741, 0.311741, 1.00755, 0.857475, 0.878525
|
||||||
|
4.99949, 2.23595, 0.311637, -0.506351, 0.311637, 0.311637, 1.00684, 0.853155, 0.881641
|
||||||
|
5.14335, 2.2679, 0.311565, -0.506451, 0.311565, 0.311565, 1.00607, 0.84878, 0.884725
|
||||||
|
5.28926, 2.29984, 0.311522, -0.506511, 0.311522, 0.311522, 1.00526, 0.844352, 0.887768
|
||||||
|
5.4372, 2.33178, 0.311503, -0.506537, 0.311503, 0.311503, 1.00441, 0.839872, 0.890763
|
||||||
|
5.58718, 2.36372, 0.311505, -0.506535, 0.311505, 0.311505, 1.00351, 0.835345, 0.8937
|
||||||
|
5.73921, 2.39566, 0.311522, -0.506511, 0.311522, 0.311522, 1.00257, 0.830773, 0.89657
|
||||||
|
5.89328, 2.42761, 0.311551, -0.506471, 0.311551, 0.311551, 1.00158, 0.826158, 0.899365
|
||||||
|
6.04938, 2.45955, 0.311586, -0.506421, 0.311586, 0.311586, 1.00056, 0.821504, 0.902076
|
||||||
|
6.146, 2.49149, 0.31161, -0.506389, 0.31161, 0.31161, 0.999917, 0.818635, 0.90369
|
||||||
|
6.20753, 2.49149, 0.311625, -0.506368, 0.311625, 0.311625, 0.999503, 0.816814, 0.904692
|
||||||
|
6.36772, 2.52343, 0.311662, -0.506317, 0.311662, 0.311662, 0.998411, 0.812091, 0.907206
|
||||||
|
6.52995, 2.55538, 0.311692, -0.506275, 0.311692, 0.311692, 0.997289, 0.80734, 0.909607
|
||||||
|
6.69421, 2.58732, 0.311711, -0.506248, 0.311711, 0.311711, 0.99614, 0.802564, 0.911885
|
||||||
|
6.86052, 2.61926, 0.311714, -0.506243, 0.311714, 0.311714, 0.994966, 0.797767, 0.914032
|
||||||
|
7.02887, 2.6512, 0.311697, -0.506267, 0.311697, 0.311697, 0.993773, 0.792954, 0.916037
|
||||||
|
7.19927, 2.68314, 0.311655, -0.506325, 0.311655, 0.311655, 0.992563, 0.788128, 0.917891
|
||||||
|
7.3717, 2.71509, 0.311583, -0.506426, 0.311583, 0.311583, 0.991342, 0.783294, 0.919583
|
||||||
|
7.54617, 2.74703, 0.311477, -0.506574, 0.311477, 0.311477, 0.990114, 0.778457, 0.921104
|
||||||
|
7.72268, 2.77897, 0.31133, -0.506778, 0.31133, 0.31133, 0.988884, 0.773622, 0.922443
|
||||||
|
7.90123, 2.81091, 0.31114, -0.507045, 0.31114, 0.31114, 0.987658, 0.768794, 0.923589
|
||||||
|
8.08183, 2.84286, 0.3109, -0.50738, 0.3109, 0.3109, 0.986442, 0.763977, 0.924533
|
||||||
|
8.26446, 2.8748, 0.310605, -0.507791, 0.310605, 0.310605, 0.985241, 0.759178, 0.925264
|
||||||
|
8.44914, 2.90674, 0.310252, -0.508285, 0.310252, 0.310252, 0.984062, 0.754402, 0.925771
|
||||||
|
8.63585, 2.93868, 0.309835, -0.50887, 0.309835, 0.309835, 0.982913, 0.749654, 0.926044
|
||||||
|
8.82461, 2.97062, 0.309348, -0.509552, 0.309348, 0.309348, 0.9818, 0.744941, 0.926072
|
||||||
|
9.01541, 3.00257, 0.308788, -0.510339, 0.308788, 0.308788, 0.98073, 0.740269, 0.925843
|
||||||
|
9.20824, 3.03451, 0.30815, -0.511238, 0.30815, 0.30815, 0.979713, 0.735643, 0.925348
|
||||||
|
9.40312, 3.06645, 0.307428, -0.512256, 0.307428, 0.307428, 0.978757, 0.73107, 0.924575
|
||||||
|
9.60004, 3.09839, 0.306619, -0.513401, 0.306619, 0.306619, 0.97787, 0.726557, 0.923512
|
||||||
|
9.799, 3.13034, 0.305717, -0.51468, 0.305717, 0.305717, 0.977061, 0.72211, 0.922149
|
||||||
|
10, 3.16228, 0.304719, -0.516101, 0.304719, 0.304719, 0.976342, 0.717737, 0.920474
|
||||||
|
129
test_problems/cathermo/HMW_graph_GvI/TemperatureTable.h
Normal file
129
test_problems/cathermo/HMW_graph_GvI/TemperatureTable.h
Normal file
|
|
@ -0,0 +1,129 @@
|
||||||
|
/*
|
||||||
|
* $Id$
|
||||||
|
*/
|
||||||
|
/*
|
||||||
|
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
||||||
|
* DE-AC04-94AL85000, there is a non-exclusive license for use of this
|
||||||
|
* work by or on behalf of the U.S. Government. Export of this program
|
||||||
|
* may require a license from the United States Government.
|
||||||
|
*/
|
||||||
|
|
||||||
|
#ifndef TEMPERATURE_TABLE_H
|
||||||
|
#define TEMPERATURE_TABLE_H
|
||||||
|
#include "sortAlgorithms.h"
|
||||||
|
//#include "mdp_allo.h"
|
||||||
|
#include <vector>
|
||||||
|
using std::vector;
|
||||||
|
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/**
|
||||||
|
* This Class constructs a vector of temperature from which to make
|
||||||
|
* a table.
|
||||||
|
*/
|
||||||
|
class TemperatureTable {
|
||||||
|
|
||||||
|
public:
|
||||||
|
int NPoints;
|
||||||
|
bool Include298;
|
||||||
|
double Tlow; //!< Min temperature for thermo data fit
|
||||||
|
double Thigh; //!< Max temperature for thermo table
|
||||||
|
double DeltaT;
|
||||||
|
vector<double> T;
|
||||||
|
int numAddedTs;
|
||||||
|
vector<double> AddedTempVector;
|
||||||
|
public:
|
||||||
|
/*
|
||||||
|
* Default constructor for TemperatureTable()
|
||||||
|
*/
|
||||||
|
TemperatureTable(const int nPts = 14,
|
||||||
|
const bool inc298 = true,
|
||||||
|
const double tlow = 300.,
|
||||||
|
const double deltaT = 100.,
|
||||||
|
const int numAdded = 0,
|
||||||
|
const double *addedTempVector = 0) :
|
||||||
|
NPoints(nPts),
|
||||||
|
Include298(inc298),
|
||||||
|
Tlow(tlow),
|
||||||
|
DeltaT(deltaT),
|
||||||
|
T(0),
|
||||||
|
numAddedTs(numAdded) {
|
||||||
|
/****************************/
|
||||||
|
int i;
|
||||||
|
// AddedTempVector = mdp_alloc_dbl_1(numAdded, 0.0);
|
||||||
|
AddedTempVector.resize(numAdded, 0.0);
|
||||||
|
for (int i = 0; i < numAdded; i++) {
|
||||||
|
AddedTempVector[i] = addedTempVector[i];
|
||||||
|
}
|
||||||
|
//mdp_copy_dbl_1(AddedTempVector, addedTempVector, numAdded);
|
||||||
|
// T = mdp_alloc_dbl_1(NPoints, 0.0);
|
||||||
|
T.resize(NPoints, 0.0);
|
||||||
|
double TCurrent = Tlow;
|
||||||
|
for (i = 0; i < NPoints; i++) {
|
||||||
|
T[i] = TCurrent;
|
||||||
|
TCurrent += DeltaT;
|
||||||
|
}
|
||||||
|
if (Include298) {
|
||||||
|
T.push_back(298.15);
|
||||||
|
//mdp_realloc_dbl_1(&T, NPoints+1, NPoints, 298.15);
|
||||||
|
NPoints++;
|
||||||
|
}
|
||||||
|
if (numAdded > 0) {
|
||||||
|
//mdp_realloc_dbl_1(&T, NPoints+numAdded, NPoints, 0.0);
|
||||||
|
T.resize( NPoints+numAdded, 0.0);
|
||||||
|
for (i = 0; i < numAdded; i++) {
|
||||||
|
T[i+NPoints] = addedTempVector[i];
|
||||||
|
}
|
||||||
|
NPoints += numAdded;
|
||||||
|
}
|
||||||
|
|
||||||
|
sort_dbl_1(DATA_PTR(T), NPoints);
|
||||||
|
|
||||||
|
|
||||||
|
}
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/*
|
||||||
|
* Destructor
|
||||||
|
*/
|
||||||
|
~TemperatureTable() {
|
||||||
|
//mdp_safe_free((void **) &AddedTempVector);
|
||||||
|
// mdp_safe_free((void **) &T);
|
||||||
|
}
|
||||||
|
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/*
|
||||||
|
* Overloaded operator[]
|
||||||
|
*
|
||||||
|
* return the array value in the vector
|
||||||
|
*/
|
||||||
|
double operator[](const int i) {
|
||||||
|
return T[i];
|
||||||
|
}
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/*
|
||||||
|
* size()
|
||||||
|
*/
|
||||||
|
int size() {
|
||||||
|
return NPoints;
|
||||||
|
}
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/*
|
||||||
|
* Block assignment and copy constructors: not needed.
|
||||||
|
*/
|
||||||
|
private:
|
||||||
|
TemperatureTable(const TemperatureTable &);
|
||||||
|
TemperatureTable& operator=(const TemperatureTable&);
|
||||||
|
};
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
#endif
|
||||||
60
test_problems/cathermo/HMW_graph_GvI/runtest
Executable file
60
test_problems/cathermo/HMW_graph_GvI/runtest
Executable file
|
|
@ -0,0 +1,60 @@
|
||||||
|
#!/bin/sh
|
||||||
|
#
|
||||||
|
#
|
||||||
|
temp_success="0"
|
||||||
|
/bin/rm -f output.txt outputa.txt
|
||||||
|
|
||||||
|
##########################################################################
|
||||||
|
prog=HMW_graph_GvI
|
||||||
|
if test ! -x $prog ; then
|
||||||
|
echo $prog ' does not exist'
|
||||||
|
exit -1
|
||||||
|
fi
|
||||||
|
##########################################################################
|
||||||
|
/bin/rm -f test.out test.diff output.txt
|
||||||
|
/bin/rm -f test.out test.diff T298.csv T523.csv
|
||||||
|
|
||||||
|
#################################################################
|
||||||
|
#
|
||||||
|
CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA
|
||||||
|
CANTERA_BIN=${CANTERA_BIN:=../../../bin}
|
||||||
|
|
||||||
|
#################################################################
|
||||||
|
|
||||||
|
$prog > output.txt
|
||||||
|
retnStat=$?
|
||||||
|
if [ $retnStat != "0" ]
|
||||||
|
then
|
||||||
|
temp_success="1"
|
||||||
|
echo "$prog returned with bad status, $retnStat, check output"
|
||||||
|
fi
|
||||||
|
echo 'Making a comparison with the good saved solution: '
|
||||||
|
echo '--------------------------------------------------------------------------------'
|
||||||
|
diff T298.csv T298_blessed.csv > test.diff
|
||||||
|
zres=$?
|
||||||
|
cat test.diff
|
||||||
|
diff T523.csv T523_blessed.csv > test2.diff
|
||||||
|
zres2=$?
|
||||||
|
cat test2.diff
|
||||||
|
echo '--------------------------------------------------------------------------------'
|
||||||
|
echo 'End of comparison'
|
||||||
|
if test "$zres" = "0" ; then
|
||||||
|
if test "$zres2" = "0" ; then
|
||||||
|
echo 'test passed'
|
||||||
|
else
|
||||||
|
echo 'test 1 passed, test 2 failed'
|
||||||
|
temp_success="1"
|
||||||
|
fi
|
||||||
|
else
|
||||||
|
echo 'test 1 failed'
|
||||||
|
temp_success="1"
|
||||||
|
fi
|
||||||
|
if [ $temp_success = "0" ]
|
||||||
|
then
|
||||||
|
echo "successful diff comparison on $prog test"
|
||||||
|
else
|
||||||
|
echo "unsuccessful diff comparison on $prog test"
|
||||||
|
echo "FAILED" > csvCode.txt
|
||||||
|
fi
|
||||||
|
|
||||||
|
|
||||||
54
test_problems/cathermo/HMW_graph_GvI/sortAlgorithms.cpp
Normal file
54
test_problems/cathermo/HMW_graph_GvI/sortAlgorithms.cpp
Normal file
|
|
@ -0,0 +1,54 @@
|
||||||
|
/*
|
||||||
|
* @file sortAlgorithms.h
|
||||||
|
*
|
||||||
|
* $Author$
|
||||||
|
* $Revision$
|
||||||
|
* $Date$
|
||||||
|
*/
|
||||||
|
/*
|
||||||
|
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
||||||
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
|
* retains certain rights in this software.
|
||||||
|
* See file License.txt for licensing information.
|
||||||
|
*/
|
||||||
|
|
||||||
|
#include "sortAlgorithms.h"
|
||||||
|
|
||||||
|
/**************************************************************/
|
||||||
|
|
||||||
|
void sort_dbl_1(double * const x, const int n) {
|
||||||
|
double rra;
|
||||||
|
int ll = n/2;
|
||||||
|
int iret = n - 1;
|
||||||
|
while (1 > 0) {
|
||||||
|
if (ll > 0) {
|
||||||
|
ll--;
|
||||||
|
rra = x[ll];
|
||||||
|
} else {
|
||||||
|
rra = x[iret];
|
||||||
|
x[iret] = x[0];
|
||||||
|
iret--;
|
||||||
|
if (iret == 0) {
|
||||||
|
x[0] = rra;
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
int i = ll;
|
||||||
|
int j = ll + ll + 1;
|
||||||
|
while (j <= iret) {
|
||||||
|
if (j < iret) {
|
||||||
|
if (x[j] < x[j+1])
|
||||||
|
j++;
|
||||||
|
}
|
||||||
|
if (rra < x[j]) {
|
||||||
|
x[i] = x[j];
|
||||||
|
i = j;
|
||||||
|
j = j + j + 1;
|
||||||
|
} else {
|
||||||
|
j = iret + 1;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
x[i] = rra;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
/*****************************************************/
|
||||||
21
test_problems/cathermo/HMW_graph_GvI/sortAlgorithms.h
Normal file
21
test_problems/cathermo/HMW_graph_GvI/sortAlgorithms.h
Normal file
|
|
@ -0,0 +1,21 @@
|
||||||
|
/*
|
||||||
|
* @file sortAlgorithms.h
|
||||||
|
*
|
||||||
|
* $Author$
|
||||||
|
* $Revision$
|
||||||
|
* $Date$
|
||||||
|
*/
|
||||||
|
/*
|
||||||
|
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
||||||
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
|
* retains certain rights in this software.
|
||||||
|
* See file License.txt for licensing information.
|
||||||
|
*/
|
||||||
|
|
||||||
|
#ifndef SORTALGORITHMS_H
|
||||||
|
#define SORTALGORITHMS_H
|
||||||
|
|
||||||
|
|
||||||
|
void sort_dbl_1(double * const x, const int n);
|
||||||
|
|
||||||
|
#endif
|
||||||
|
|
@ -19,6 +19,10 @@ ifeq ($(test_electrolytes),1)
|
||||||
cd testWaterPDSS; @MAKE@ all
|
cd testWaterPDSS; @MAKE@ all
|
||||||
cd testWaterTP; @MAKE@ all
|
cd testWaterTP; @MAKE@ all
|
||||||
cd HMW_graph_GvT; @MAKE@ all
|
cd HMW_graph_GvT; @MAKE@ all
|
||||||
|
cd HMW_graph_GvI; @MAKE@ all
|
||||||
|
cd HMW_graph_HvT; @MAKE@ all
|
||||||
|
cd HMW_graph_CpvT; @MAKE@ all
|
||||||
|
cd HMW_graph_VvT; @MAKE@ all
|
||||||
endif
|
endif
|
||||||
|
|
||||||
test:
|
test:
|
||||||
|
|
@ -33,6 +37,10 @@ ifeq ($(test_electrolytes),1)
|
||||||
cd testWaterPDSS; @MAKE@ test
|
cd testWaterPDSS; @MAKE@ test
|
||||||
cd testWaterTP; @MAKE@ test
|
cd testWaterTP; @MAKE@ test
|
||||||
cd HMW_graph_GvT; @MAKE@ test
|
cd HMW_graph_GvT; @MAKE@ test
|
||||||
|
cd HMW_graph_GvI; @MAKE@ test
|
||||||
|
cd HMW_graph_HvT; @MAKE@ test
|
||||||
|
cd HMW_graph_CpvT; @MAKE@ test
|
||||||
|
cd HMW_graph_VvT; @MAKE@ test
|
||||||
endif
|
endif
|
||||||
|
|
||||||
clean:
|
clean:
|
||||||
|
|
@ -45,6 +53,10 @@ clean:
|
||||||
cd testWaterPDSS; @MAKE@ clean
|
cd testWaterPDSS; @MAKE@ clean
|
||||||
cd testWaterTP; @MAKE@ clean
|
cd testWaterTP; @MAKE@ clean
|
||||||
cd HMW_graph_GvT; @MAKE@ clean
|
cd HMW_graph_GvT; @MAKE@ clean
|
||||||
|
cd HMW_graph_GvI; @MAKE@ clean
|
||||||
|
cd HMW_graph_HvT; @MAKE@ clean
|
||||||
|
cd HMW_graph_CpvT; @MAKE@ clean
|
||||||
|
cd HMW_graph_VvT; @MAKE@ clean
|
||||||
|
|
||||||
depends:
|
depends:
|
||||||
ifeq ($(test_issp),1)
|
ifeq ($(test_issp),1)
|
||||||
|
|
@ -58,4 +70,8 @@ ifeq ($(test_electrolytes),1)
|
||||||
cd testWaterPDSS; @MAKE@ depends
|
cd testWaterPDSS; @MAKE@ depends
|
||||||
cd testWaterTP; @MAKE@ depends
|
cd testWaterTP; @MAKE@ depends
|
||||||
cd HMW_graph_GvT; @MAKE@ depends
|
cd HMW_graph_GvT; @MAKE@ depends
|
||||||
|
cd HMW_graph_GvI; @MAKE@ depends
|
||||||
|
cd HMW_graph_HvT; @MAKE@ depends
|
||||||
|
cd HMW_graph_CpvT; @MAKE@ depends
|
||||||
|
cd HMW_graph_VvT; @MAKE@ depends
|
||||||
endif
|
endif
|
||||||
|
|
|
||||||
Loading…
Add table
Reference in a new issue