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Added unit test for HMWSoln.
This commit is contained in:
Harry Moffat
11
test_problems/cathermo/HMW_graph_GvT/.cvsignore
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11
test_problems/cathermo/HMW_graph_GvT/.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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151
test_problems/cathermo/HMW_graph_GvT/Gex_standalone.cpp
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151
test_problems/cathermo/HMW_graph_GvT/Gex_standalone.cpp
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@@ -0,0 +1,151 @@
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#include <stdio.h>
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#include <stdlib.h>
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#include <math.h>
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using namespace std;
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double Beta0(double temp, int ifunc) {
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double q1 = 0.0765;
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double q2 = -777.03;
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double q3 = -4.4706;
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double q4 = 0.008946;
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double q5 = -3.3158E-6;
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double retn;
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double tref = 298.15;
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if (ifunc == 0) {
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retn = q1 + q2 * (1.0/temp - 1.0/tref)
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+ q3 * (log(temp/tref)) + q4 * (temp - tref)
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+ q5 * (temp * temp - tref * tref);
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}
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return retn;
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}
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double Beta1(double temp, int ifunc) {
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double q6 = 0.2664;
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double q9 = 6.1608E-5;
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double q10 = 1.0715E-6;
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double retn;
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double tref = 298.15;
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if (ifunc == 0) {
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retn = q6 + q9 * (temp - tref)
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+ q10 * (temp * temp - tref * tref);
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}
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return retn;
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}
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double Cphi(double temp, int ifunc) {
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double q11 = 0.00127;
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double q12 = 33.317;
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double q13 = 0.09421;
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double q14 = -4.655E-5;
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double retn;
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double tref = 298.15;
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if (ifunc == 0) {
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retn = q11 + q12 * (1.0/temp - 1.0/tref)
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+ q13 * (log(temp/tref)) + q14 * (temp - tref);
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}
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return retn;
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}
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double calc(double temp, double Iionic) {
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double Aphi = 0.0;
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if (temp == 323.15) {
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Aphi = 0.4102995331359;
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} else if (temp == 473.15) {
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Aphi = 0.622777;
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} else {
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printf("ERROR: unknown temp\n");
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exit(-1);
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}
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printf(" Aphi = %g\n", Aphi);
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double beta0 = Beta0(temp, 0);
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printf(" beta0 = %g\n", beta0);
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double beta1 = Beta1(temp, 0);
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printf(" beta1 = %g\n", beta1);
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double cphi = Cphi(temp, 0);
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printf(" Cphi = %g\n", cphi);
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double vm = 1.0;
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double vx = 1.0;
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double v = vm + vx;
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double m = Iionic;
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double zm = 1.;
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double zx = 1.0;
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double sqrtI = sqrt(Iionic);
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double alpha = 2.0;
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double b = 1.2;
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double osm1 = - zm * zx * Aphi * sqrtI / (1.0 + b * sqrtI)
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+ m * 2.0 * vm * vx / v * (beta0 + beta1 * exp( - alpha * sqrtI))
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+ m * m * 2 * pow((vm*vx), 1.5) / v * cphi;
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double os = osm1 + 1.0;
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double a2 = alpha * alpha;
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printf("osmotic coeff = %20.13g\n", os);
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double lnmeanAct = - zm * zx * Aphi *
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(sqrtI / (1.0 + b * sqrtI) + 2 / b * log (1.0 + b * sqrtI)) +
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m * 2 * vm * vx / v * (2.0 * beta0 +
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2.0 * beta1/ (a2 * Iionic)
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* (1.0- (1.0 + alpha* sqrtI - a2*Iionic/2.0)* exp(- alpha * sqrtI))
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)
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+ 3.0 * m * m / 2.0 * (2 * sqrt(vm * vx) * vm * vx / v) * cphi;
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printf("ln(meanac) = %20.13g\n", lnmeanAct);
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double actCoeff = exp(lnmeanAct);
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printf("actCoeff = %20.13g\n", actCoeff);
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/*
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* Gas constant in J gmol-1 K-1
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*/
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double GasConst = 8.314472;
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double gex = v * m * GasConst * 1.0E-3 * temp * (-osm1 + lnmeanAct);
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printf(" Gex = %20.13g kJ/kg_water\n", gex);
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double RT = GasConst * temp * 1.0E-3;
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double IdealMixing = 2.0 * RT * m * (log(m) - 1.0);
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printf(" IdealMixing = %20.13g kJ/kg_water\n", IdealMixing);
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double DelG = gex + IdealMixing;
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printf(" G - G0 = %20.13g kJ/kg_water\n", DelG);
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double mu0[6], mu[6];
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mu0[0] = -307.76256;
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double molecWeight = 18.01528;
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double diff = - RT * molecWeight / 1000. * 2. * m * os;
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mu[0] = mu0[0] + diff;
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printf("mus_kJ/gmol - H2O(L) - %20.13g %20.13g\n", mu0[0], mu[0]);
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printf(" diff = %20.14g\n", diff);
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double xo = 1.0 / (molecWeight/1000. * 2 * m + 1.0);
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printf(" no = %g\n", xo);
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double tmp = diff / (RT);
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double actCoefWater = exp(tmp) / xo;
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printf("actCoefWater = %g\n", actCoefWater);
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return gex;
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}
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main() {
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printf("standalone test of Gibbs excess free energy:\n");
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printf("T = 50C\n");
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double Iionic = 6.146;
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printf("Ionic Strength = %g\n", Iionic);
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double res = calc(273.15 + 50., Iionic);
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printf("T = 200C\n");
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res = calc(273.15 + 200., Iionic);
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}
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243
test_problems/cathermo/HMW_graph_GvT/HMW_NaCl_sp1977_alt.xml
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243
test_problems/cathermo/HMW_graph_GvT/HMW_NaCl_sp1977_alt.xml
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@@ -0,0 +1,243 @@
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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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This modification reworks the Na+ standard state shomate
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polynomial, so that the resulting DeltaG0 for the NaCl(s) -> Na+ + Cl-
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reaction agrees closely with Silvester and Pitzer. The main
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effect that this has is to change the predicted Na+ heat capacity
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at low temperatures.
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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="waterPDSS">
|
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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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|
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<species name="Na+">
|
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<!-- Na+ rework. Differences in the delta_G0 reaction
|
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for salt formation were dumped into this polynomial.
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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 bar" Tmax=" 593.15" Tmin=" 293.15">
|
||||
<floatArray size="7">
|
||||
-57993.47558 , 305112.6040 , -592222.1591 ,
|
||||
401977.9827 , 804.4195980 , 10625.24901 ,
|
||||
-133796.2298
|
||||
</floatArray>
|
||||
</Shomate>
|
||||
</thermo>
|
||||
|
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<standardState model="constant_incompressible">
|
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<!-- Na+ (aq) molar volume
|
||||
Molar volume in m3 kmol-1.
|
||||
(this is from Pitzer, Peiper, and Busey. We divide
|
||||
NaCl (aq) value by 2 to get this)
|
||||
-->
|
||||
<molarVolume> 0.00834 </molarVolume>
|
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</standardState>
|
||||
</species>
|
||||
|
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<species name="Cl-">
|
||||
<!-- Cl- (aq) standard state based on the unity molality convention
|
||||
The shomate polynomial was created from the SUPCRT92
|
||||
J. Phys Chem Ref article, and the codata recommended
|
||||
values. DelHf(298.15) = -167.08 kJ/gmol
|
||||
S(298.15) = 56.60 J/gmolK
|
||||
There was a slight discrepency between those two, which was
|
||||
resolved in favor of codata.
|
||||
Notes: the order of the polynomials can be decreased by
|
||||
dropping terms from the complete Shomate poly.
|
||||
-->
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
|
||||
<standardState model="constant_incompressible">
|
||||
<!-- Cl- (aq) molar volume
|
||||
Molar volume in m3 kmol-1.
|
||||
(this is from Pitzer, Peiper, and Busey. We divide
|
||||
NaCl (aq) value by 2 to get this)
|
||||
-->
|
||||
<molarVolume> 0.00834 </molarVolume>
|
||||
</standardState>
|
||||
<thermo>
|
||||
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
|
||||
<floatArray size="7">
|
||||
56696.2042 , -297835.978 , 581426.549 ,
|
||||
-401759.991 , -804.301136 , -10873.8257 ,
|
||||
130650.697
|
||||
</floatArray>
|
||||
</Shomate>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<!-- H+ (aq) standard state based on the unity molality convention
|
||||
The H+ standard state is set to zeroes by convention. This
|
||||
includes it's contribution to the molar volume of solution.
|
||||
-->
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.0 </molarVolume>
|
||||
</standardState>
|
||||
<thermo>
|
||||
<Mu0 Pref="100000.0" Tmax="625.15." Tmin="273.15">
|
||||
<H298 units="cal/mol"> 0.0 </H298>
|
||||
<numPoints> 3 </numPoints>
|
||||
<floatArray size="3" title="Mu0Values" units="Dimensionless">
|
||||
0.0 , 0.0, 0.0
|
||||
</floatArray>
|
||||
<floatArray size="3" title="Mu0Temperatures">
|
||||
273.15, 298.15 , 623.15
|
||||
</floatArray>
|
||||
</Mu0>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<species name="OH-">
|
||||
<!-- OH- (aq) standard state based on the unity molality convention
|
||||
The shomate polynomial was created with data from the SUPCRT92
|
||||
J. Phys Chem Ref article, and from the codata recommended
|
||||
values. DelHf(298.15) = -230.015 kJ/gmol
|
||||
S(298.15) = -10.90 J/gmolK
|
||||
There was a slight discrepency between those two, which was
|
||||
resolved in favor of codata.
|
||||
Notes: the order of the polynomials can be decreased by
|
||||
dropping terms from the complete Shomate poly.
|
||||
-->
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<standardState model="constant_incompressible">
|
||||
<!-- OH- (aq) molar volume
|
||||
This value is currently made up.
|
||||
-->
|
||||
<molarVolume> 0.00834 </molarVolume>
|
||||
</standardState>
|
||||
<thermo>
|
||||
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
|
||||
<floatArray size="7">
|
||||
44674.99961 , -234943.0414 , 460522.8260 ,
|
||||
-320695.1836 , -638.5044716 , -8683.955813 ,
|
||||
102874.2667
|
||||
</floatArray>
|
||||
</Shomate>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
319
test_problems/cathermo/HMW_graph_GvT/HMW_graph_GvT.cpp
Normal file
319
test_problems/cathermo/HMW_graph_GvT/HMW_graph_GvT.cpp
Normal file
@@ -0,0 +1,319 @@
|
||||
/**
|
||||
*
|
||||
* @file HMW_graph_1.cpp
|
||||
*/
|
||||
|
||||
/*
|
||||
* $Author$
|
||||
* $Date$
|
||||
* $Revision$
|
||||
*/
|
||||
#include <stdio.h>
|
||||
|
||||
#ifdef SRCDIRTREE
|
||||
#include "ct_defs.h"
|
||||
#include "logger.h"
|
||||
#include "ThermoPhase.h"
|
||||
#include "HMWSoln.h"
|
||||
#include "importCTML.h"
|
||||
#else
|
||||
#include "ThermoPhase.h"
|
||||
|
||||
#include "cantera/Cantera.h"
|
||||
#include "cantera/kernel/logger.h"
|
||||
#include "cantera/thermo.h"
|
||||
#include "cantera/kernel/thermo/HMWSoln.h"
|
||||
#endif
|
||||
|
||||
#include "TemperatureTable.h"
|
||||
|
||||
|
||||
using namespace Cantera;
|
||||
|
||||
class fileLog: public Logger {
|
||||
public:
|
||||
fileLog(string fName) {
|
||||
m_fName = fName;
|
||||
m_fs.open(fName.c_str());
|
||||
}
|
||||
|
||||
virtual void write(const string& msg) {
|
||||
m_fs << msg;
|
||||
m_fs.flush();
|
||||
}
|
||||
|
||||
virtual ~fileLog() {
|
||||
m_fs.close();
|
||||
}
|
||||
|
||||
string m_fName;
|
||||
ofstream m_fs;
|
||||
|
||||
};
|
||||
|
||||
void printUsage() {
|
||||
cout << "usage: HMW_test " << endl;
|
||||
cout <<" -> Everything is hardwired" << endl;
|
||||
}
|
||||
|
||||
void pAtable(HMWSoln *HMW) {
|
||||
double acMol[30];
|
||||
double mf[30];
|
||||
double activities[30];
|
||||
double moll[30];
|
||||
int nsp = HMW->nSpecies();
|
||||
|
||||
for (int i = 0; i < 30; i++) {
|
||||
acMol[i] = 1.0;
|
||||
mf[i] = 0.0;
|
||||
activities[i] = 0.0;
|
||||
moll[i] = 0.0;
|
||||
}
|
||||
|
||||
HMW->getMolalityActivityCoefficients(acMol);
|
||||
HMW->getMoleFractions(mf);
|
||||
HMW->getActivities(activities);
|
||||
HMW->getMolalities(moll);
|
||||
string sName;
|
||||
printf(" Name Activity ActCoeffMolal "
|
||||
" MoleFract Molality\n");
|
||||
for (int k = 0; k < nsp; k++) {
|
||||
sName = HMW->speciesName(k);
|
||||
printf("%16s %13g %13g %13g %13g\n",
|
||||
sName.c_str(), activities[k], acMol[k], mf[k], moll[k]);
|
||||
}
|
||||
}
|
||||
|
||||
int main(int argc, char **argv)
|
||||
{
|
||||
|
||||
int retn = 0;
|
||||
int i;
|
||||
int extraCols = 1;
|
||||
|
||||
try {
|
||||
//Cantera::ThermoPhase *tp = 0;
|
||||
char iFile[80];
|
||||
strcpy(iFile, "HMW_NaCl.xml");
|
||||
if (argc > 1) {
|
||||
strcpy(iFile, argv[1]);
|
||||
}
|
||||
|
||||
//fileLog *fl = new fileLog("HMW_graph_1.log");
|
||||
//setLogger(fl);
|
||||
|
||||
HMWSoln *HMW = new HMWSoln(iFile, "NaCl_electrolyte");
|
||||
|
||||
|
||||
/*
|
||||
* Load in and initialize the
|
||||
*/
|
||||
string nacl_s = "NaCl_Solid.xml";
|
||||
string id = "NaCl(S)";
|
||||
Cantera::ThermoPhase *solid = Cantera::newPhase(nacl_s, id);
|
||||
|
||||
int nsp = HMW->nSpecies();
|
||||
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;
|
||||
|
||||
TemperatureTable TTable(29, true, 293.15, 10., 0, 0);
|
||||
|
||||
HMW->setState_TP(298.15, 1.01325E5);
|
||||
|
||||
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->setMolalities(moll);
|
||||
|
||||
double ISQRT;
|
||||
double Is = 0.0;
|
||||
|
||||
/*
|
||||
* Set the Pressure
|
||||
*/
|
||||
double pres = OneAtm;
|
||||
|
||||
/*
|
||||
* Fix the molality using the setState_TPM() function.
|
||||
*/
|
||||
Is = 6.146;
|
||||
ISQRT = sqrt(Is);
|
||||
moll[i1] = Is;
|
||||
moll[i2] = Is;
|
||||
HMW->setState_TPM(298.15, pres, moll);
|
||||
double Xmol[30];
|
||||
HMW->getMoleFractions(Xmol);
|
||||
|
||||
printf("Fixed Concentration of the System:\n");
|
||||
|
||||
printf(" Species Mole_Fraction Molality\n");
|
||||
printf(" Na+ %g %g\n", Xmol[i1], moll[i1]);
|
||||
printf(" Cl- %g %g\n", Xmol[i2], moll[i2]);
|
||||
printf(" H2O(L) %g \n", Xmol[0]);
|
||||
printf("\n");
|
||||
/*
|
||||
* ThermoUnknowns
|
||||
*/
|
||||
double mu0_RT[20], mu[20];
|
||||
double mu0_NaCl, mu0_Naplus, mu0_Clminus, Delta_G0;
|
||||
double mu_NaCl, mu_Naplus, mu_Clminus, Delta_G;
|
||||
double molarGibbs0, molarGibbs;
|
||||
|
||||
/*
|
||||
* Create a Table of NaCl Enthalpy Properties as a Function
|
||||
* of the Temperature
|
||||
*/
|
||||
|
||||
printf(" Table at fixed molality(Delta_G refers to rxn, NaCl(s) -> Na+ + Cl-)\n");
|
||||
printf(" -> pressure follows the saturation pressure above one atmosphere)\n");
|
||||
printf(" -> This calculation is meant to test Gibbs_ex -> TODO\n");
|
||||
printf("\n");
|
||||
|
||||
printf(" T, Pres, Aphi, Delta_G0,"
|
||||
" Delta_G,"
|
||||
" molarGibbs0, molarGibbs, Gibbs_ex,"
|
||||
" meanAC_moll, OsmCoeff-1");
|
||||
if (extraCols) {
|
||||
printf(", Gibbs_ex_Formula, IdealMixing");
|
||||
}
|
||||
printf("\n");
|
||||
printf(" Kelvin, bars, sqrt(kg/gmol), kJ/gmol,"
|
||||
" kJ/gmol,"
|
||||
" kJ/kgWater, kJ/kgWater, kJ/kgWater,"
|
||||
" , ");
|
||||
if (extraCols) {
|
||||
printf(", kJ/kgWater, kJ/kgWater ");
|
||||
}
|
||||
printf("\n");
|
||||
for (i = 0; i < TTable.NPoints; i++) {
|
||||
double T = TTable.T[i];
|
||||
double RT = GasConstant * T;
|
||||
|
||||
double psat = HMW->satPressure(T);
|
||||
pres = OneAtm;
|
||||
if (psat > pres) pres = psat;
|
||||
|
||||
HMW->setState_TPM(T, pres, moll);
|
||||
solid->setState_TP(T, pres);
|
||||
/*
|
||||
* Get the Standard State DeltaH
|
||||
*/
|
||||
solid->getGibbs_RT(mu0_RT);
|
||||
mu0_NaCl = mu0_RT[0] * RT * 1.0E-6;
|
||||
|
||||
HMW->getGibbs_RT(mu0_RT);
|
||||
//double mu0_water = mu0_RT[0] * RT * 1.0E-6;
|
||||
mu0_Naplus = mu0_RT[i1] * RT * 1.0E-6;
|
||||
mu0_Clminus = mu0_RT[i2] * RT * 1.0E-6;
|
||||
Delta_G0 = (mu0_Naplus + mu0_Clminus) - mu0_NaCl;
|
||||
|
||||
HMW->getMolalityActivityCoefficients(acMol);
|
||||
HMW->getActivities(act);
|
||||
|
||||
double meanAC = sqrt(acMol[i1] * acMol[i2]);
|
||||
solid->getChemPotentials(mu);
|
||||
|
||||
mu_NaCl = mu[0] * 1.0E-6;
|
||||
|
||||
HMW->getChemPotentials(mu);
|
||||
for (int k = 0; k < nsp; k++) {
|
||||
mu[k] *= 1.0E-6;
|
||||
}
|
||||
mu_Naplus = mu[i1];
|
||||
mu_Clminus = mu[i2];
|
||||
Delta_G = (mu_Naplus + mu_Clminus) - mu_NaCl;
|
||||
|
||||
|
||||
molarGibbs = HMW->gibbs_mole() * 1.0E-6;
|
||||
/*
|
||||
* Now the molarGibbs value is based on a mole of
|
||||
* solution. This is useless for comparison purposes.
|
||||
* Change to kg Water
|
||||
*/
|
||||
double molecWater = HMW->molecularWeight(0);
|
||||
double Mo = molecWater / 1000.;
|
||||
double Gibbs_kgWater = molarGibbs / (Xmol[0] * Mo);
|
||||
|
||||
|
||||
double Aphi = HMW->A_Debye_TP() / 3.0;
|
||||
|
||||
for (int k = 0; k < nsp; k++) {
|
||||
mu0_RT[k] *= RT * 1.0E-6;
|
||||
}
|
||||
|
||||
molarGibbs0 = 0.0;
|
||||
for (int k = 0; k < nsp; k++) {
|
||||
molarGibbs0 += Xmol[k] * mu0_RT[k];
|
||||
}
|
||||
double Gibbs0_kgWater = molarGibbs0 / (Xmol[0] * Mo);
|
||||
|
||||
double osm1 = HMW->osmoticCoefficient();
|
||||
osm1 = osm1 - 1.0;
|
||||
/*
|
||||
* Need the gas constant in kJ/gmolK
|
||||
*/
|
||||
double rgas = 8.314472 * 1.0E-3;
|
||||
double IdealMixing = moll[i1] * 2.0 * rgas * T * (log(moll[i1]) - 1.0);
|
||||
|
||||
|
||||
double G_ex_kgWater = Gibbs_kgWater - Gibbs0_kgWater - IdealMixing;
|
||||
|
||||
/*
|
||||
* Calcualte excess gibbs free energy from another formula
|
||||
*/
|
||||
double G_ex_formula = 2 * Is * rgas * T * ( - osm1 + log(meanAC));
|
||||
/*
|
||||
if (fabs (T-298.15) < 1.0) {
|
||||
printf("mu0_Naplus = %g\n", mu0_Naplus);
|
||||
printf("mu0_Clminus = %g\n", mu0_Clminus);
|
||||
printf("mu0_NaCl(s) = %g, mu_NaCl(s) = %g\n",mu0_NaCl, mu_NaCl);
|
||||
}
|
||||
*/
|
||||
double pbar = pres * 1.0E-5;
|
||||
|
||||
//if (extraCols && T == 323.15) {
|
||||
// for (int k = 0; k < nsp; k++) {
|
||||
// printf("mus_kJ/gmol - %s - %14.8g %14.8g %g\n",
|
||||
// HMW->speciesName(k).c_str(), mu0_RT[k], mu[k], Xmol[k]);
|
||||
// }
|
||||
//}
|
||||
|
||||
printf("%10g, %10g, %12g, %12g, %12g, %12g, %12g, %12g, %14.9g, %14.9g",
|
||||
T, pbar, Aphi, Delta_G0, Delta_G, Gibbs0_kgWater, Gibbs_kgWater, G_ex_kgWater,
|
||||
meanAC, osm1);
|
||||
if (extraCols) {
|
||||
printf(", %12g, %12g", G_ex_formula, IdealMixing);
|
||||
}
|
||||
printf("\n");
|
||||
}
|
||||
|
||||
|
||||
delete HMW;
|
||||
HMW = 0;
|
||||
delete solid;
|
||||
solid = 0;
|
||||
Cantera::appdelete();
|
||||
|
||||
return retn;
|
||||
|
||||
} catch (CanteraError) {
|
||||
|
||||
showErrors();
|
||||
Cantera::appdelete();
|
||||
return -1;
|
||||
}
|
||||
}
|
||||
116
test_problems/cathermo/HMW_graph_GvT/Makefile.in
Normal file
116
test_problems/cathermo/HMW_graph_GvT/Makefile.in
Normal file
@@ -0,0 +1,116 @@
|
||||
#!/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 Gex_standalone
|
||||
|
||||
$(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)
|
||||
|
||||
Gex_standalone: Gex_standalone.o
|
||||
$(CXX) -o Gex_standalone Gex_standalone.o \
|
||||
$(LCXX_FLAGS) $(LINK_OPTIONS) $(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_GvT/NaCl_Solid.xml
Normal file
39
test_problems/cathermo/HMW_graph_GvT/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_GvT/README
Normal file
13
test_problems/cathermo/HMW_graph_GvT/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 =).
|
||||
|
||||
|
||||
|
||||
|
||||
129
test_problems/cathermo/HMW_graph_GvT/TemperatureTable.h
Normal file
129
test_problems/cathermo/HMW_graph_GvT/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
|
||||
42
test_problems/cathermo/HMW_graph_GvT/output_blessed.txt
Normal file
42
test_problems/cathermo/HMW_graph_GvT/output_blessed.txt
Normal file
@@ -0,0 +1,42 @@
|
||||
Fixed Concentration of the System:
|
||||
Species Mole_Fraction Molality
|
||||
Na+ 0.0906484 6.146
|
||||
Cl- 0.0906484 6.146
|
||||
H2O(L) 0.818703
|
||||
|
||||
Table at fixed molality(Delta_G refers to rxn, NaCl(s) -> Na+ + Cl-)
|
||||
-> pressure follows the saturation pressure above one atmosphere)
|
||||
-> This calculation is meant to test Gibbs_ex -> TODO
|
||||
|
||||
T, Pres, Aphi, Delta_G0, Delta_G, molarGibbs0, molarGibbs, Gibbs_ex, meanAC_moll, OsmCoeff-1, Gibbs_ex_Formula, IdealMixing
|
||||
Kelvin, bars, sqrt(kg/gmol), kJ/gmol, kJ/gmol, kJ/kgWater, kJ/kgWater, kJ/kgWater, , , kJ/kgWater, kJ/kgWater
|
||||
293.15, 1.01325, 0.388171, -8.81994, 0.0281518, -19715.3, -19699.4, -8.55527, 0.999275857, 0.284828391, -8.55527, 24.4417
|
||||
298.15, 1.01325, 0.391447, -9.04161, -0.00455546, -19738.1, -19721.7, -8.48792, 1.00697377, 0.285503623, -8.48793, 24.8586
|
||||
303.15, 1.01325, 0.394888, -9.2523, -0.0401229, -19761.2, -19744.4, -8.47441, 1.01169426, 0.285149994, -8.47441, 25.2755
|
||||
313.15, 1.01325, 0.402262, -9.64279, -0.119784, -19808.3, -19790.8, -8.60278, 1.01304296, 0.281758709, -8.60278, 26.1092
|
||||
323.15, 1.01325, 0.410293, -9.99482, -0.210534, -19856.7, -19838.6, -8.92949, 1.00500239, 0.275364003, -8.92949, 26.943
|
||||
333.15, 1.01325, 0.418983, -10.311, -0.311811, -19906.1, -19887.8, -9.44562, 0.989182754, 0.266541029, -9.44562, 27.7768
|
||||
343.15, 1.01325, 0.428341, -10.593, -0.422831, -19956.8, -19938.3, -10.1442, 0.967055992, 0.255753666, -10.1442, 28.6105
|
||||
353.15, 1.01325, 0.438377, -10.8421, -0.542633, -20008.5, -19990.1, -11.0202, 0.939922258, 0.243373279, -11.0202, 29.4443
|
||||
363.15, 1.01325, 0.44911, -11.0585, -0.670113, -20061.3, -20043.1, -12.0702, 0.908900029, 0.229693982, -12.0702, 30.278
|
||||
373.15, 1.01418, 0.460559, -11.2422, -0.80406, -20115.2, -20097.4, -13.2927, 0.874931349, 0.214945074, -13.2927, 31.1118
|
||||
383.15, 1.43379, 0.472737, -11.3928, -0.943349, -20170, -20152.8, -14.6866, 0.838832235, 0.199310422, -14.6866, 31.9456
|
||||
393.15, 1.98674, 0.485682, -11.5087, -1.08648, -20225.8, -20209.3, -16.2545, 0.801217017, 0.182913805, -16.2545, 32.7793
|
||||
403.15, 2.7028, 0.499432, -11.5883, -1.23212, -20282.5, -20266.9, -18, 0.762601332, 0.165845486, -18, 33.6131
|
||||
413.15, 3.61539, 0.514026, -11.6294, -1.37896, -20340.1, -20325.6, -19.9283, 0.723396901, 0.148161838, -19.9283, 34.4468
|
||||
423.15, 4.76165, 0.529514, -11.6295, -1.52576, -20398.5, -20385.3, -22.0467, 0.683929685, 0.129889688, -22.0467, 35.2806
|
||||
433.15, 6.18235, 0.545955, -11.5858, -1.67144, -20457.7, -20446, -24.3645, 0.64445611, 0.111029683, -24.3645, 36.1144
|
||||
443.15, 7.92187, 0.563414, -11.4949, -1.8151, -20517.7, -20507.6, -26.8932, 0.605177169, 0.0915587819, -26.8932, 36.9481
|
||||
453.15, 10.0281, 0.581971, -11.3534, -1.95611, -20578.3, -20570.2, -29.6471, 0.566250414, 0.0714319193, -29.6471, 37.7819
|
||||
463.15, 12.5524, 0.601719, -11.1573, -2.09422, -20639.6, -20633.6, -32.6429, 0.527799977, 0.0505828468, -32.6429, 38.6157
|
||||
473.15, 15.5493, 0.622769, -10.9025, -2.22964, -20701.5, -20697.9, -35.9013, 0.489924798, 0.0289240925, -35.9013, 39.4494
|
||||
483.15, 19.0767, 0.645254, -10.5846, -2.36325, -20763.9, -20763.1, -39.4466, 0.452705284, 0.00634592246, -39.4466, 40.2832
|
||||
493.15, 23.1959, 0.669336, -10.199, -2.49675, -20826.8, -20829, -43.3084, 0.416208613, -0.0172859171, -43.3084, 41.1169
|
||||
503.15, 27.9709, 0.695212, -9.74073, -2.63297, -20890.2, -20895.8, -47.5225, 0.380492894, -0.0421340312, -47.5225, 41.9507
|
||||
513.15, 33.4693, 0.723127, -9.20474, -2.77622, -20954, -20963.4, -52.1325, 0.345610386, -0.0683953538, -52.1325, 42.7845
|
||||
523.15, 39.7617, 0.753389, -8.58571, -2.93283, -21018.1, -21031.7, -57.1929, 0.311609996, -0.0963101812, -57.1929, 43.6182
|
||||
533.15, 46.9226, 0.786394, -7.87817, -3.11191, -21082.6, -21100.9, -62.7721, 0.278539266, -0.126175738, -62.7721, 44.452
|
||||
543.15, 55.0299, 0.822655, -7.07643, -3.32643, -21147.3, -21170.9, -68.9579, 0.24644614, -0.158366728, -68.9579, 45.2857
|
||||
553.15, 64.1658, 0.862861, -6.17465, -3.59495, -21212.1, -21241.9, -75.8658, 0.215380867, -0.193367067, -75.8658, 46.1195
|
||||
563.15, 74.4178, 0.907952, -5.16684, -3.94426, -21277.1, -21313.8, -83.6516, 0.1853986, -0.231820303, -83.6516, 46.9533
|
||||
573.15, 85.879, 0.959258, -4.04685, -4.41371, -21342.2, -21386.9, -92.5326, 0.156563632, -0.27461274, -92.5326, 47.787
|
||||
42
test_problems/cathermo/HMW_graph_GvT/runtest
Executable file
42
test_problems/cathermo/HMW_graph_GvT/runtest
Executable file
@@ -0,0 +1,42 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt
|
||||
|
||||
##########################################################################
|
||||
prog=HMW_graph_GvT
|
||||
if test ! -x $prog ; then
|
||||
echo $prog ' does not exist'
|
||||
exit -1
|
||||
fi
|
||||
##########################################################################
|
||||
/bin/rm -f test.out test.diff output.txt
|
||||
|
||||
#################################################################
|
||||
#
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../../bin}
|
||||
|
||||
#################################################################
|
||||
|
||||
$prog HMW_NaCl_sp1977_alt.xml > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "$prog returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
$CANTERA_BIN/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt output_blessed.txt > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $prog test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on $prog test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
fi
|
||||
|
||||
54
test_problems/cathermo/HMW_graph_GvT/sortAlgorithms.cpp
Normal file
54
test_problems/cathermo/HMW_graph_GvT/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_GvT/sortAlgorithms.h
Normal file
21
test_problems/cathermo/HMW_graph_GvT/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
|
||||
Reference in New Issue
Block a user