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[MATLAB] Added Equilibrium Tests
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test/matlab_experimental/ctTestEquilibrium.m
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235
test/matlab_experimental/ctTestEquilibrium.m
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classdef ctTestEquilibrium < matlab.unittest.TestCase
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properties
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phase
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mix
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end
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properties (SetAccess = immutable)
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rtol = 1e-6;
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atol = 1e-8;
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end
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methods (TestClassSetup)
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function testSetUp(self)
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ctTestSetUp
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copyfile('../data/equilibrium.yaml', './equilibrium.yaml');
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copyfile('../data/IdealSolidSolnPhaseExample.yaml', ...
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'./IdealSolidSolnPhaseExample.yaml');
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copyfile('../data/koh-equil-TP.csv', './koh-equil-TP.csv');
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copyfile('../data/koh-equil-HP.csv', './koh-equil-HP.csv');
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end
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end
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methods (TestClassTeardown)
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function testTearDown(self)
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delete('./equilibrium.yaml');
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delete('./IdealSolidSolnPhaseExample.yaml');
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delete('./koh-equil-TP.csv');
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delete('./koh-equil-HP.csv');
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ctCleanUp
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ctTestTearDown
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end
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end
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methods (TestMethodTeardown)
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function deleteSolution(self)
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clear self.phase self.mix
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end
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end
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methods
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function checkval(self, names, moles)
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ntot = sum(moles);
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xx = moles ./ ntot;
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for i = 1:length(names)
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val = self.phase.X(self.phase.speciesIndex(names{i}));
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self.verifyEqual(val, xx(i), 'AbsTol', self.atol);
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end
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end
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end
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methods (Test)
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function testEquilCompleteStoichiometric(self)
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self.phase = Solution('equilibrium.yaml', 'complete');
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self.phase.TPX = {298, 1.0e6, 'CH4:1.0, O2:2.0'};
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self.phase.equilibrate('TP');
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names = {'CH4', 'O2', 'H2O', 'CO2'};
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moles = [0, 0, 2, 1];
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self.checkval(names, moles);
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end
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function testEquilCompleteLean(self)
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self.phase = Solution('equilibrium.yaml', 'complete');
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self.phase.TPX = {298, 1.0e6, 'CH4:1.0, O2:3.0'};
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self.phase.equilibrate('TP');
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names = {'CH4', 'O2', 'H2O', 'CO2'};
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moles = [0, 1, 2, 1];
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self.checkval(names, moles);
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end
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function testEquilIncompleteStoichiometric(self)
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self.phase = Solution('equilibrium.yaml', 'incomplete');
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self.phase.TPX = {301, 1.0e6, 'CH4:1.0, O2:2.0'};
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self.phase.equilibrate('TP');
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names = {'CH4', 'O2', 'H2O', 'CO2'};
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moles = [0, 0, 2, 1];
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self.checkval(names, moles);
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end
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function testEquilIncompleteLean(self)
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self.phase = Solution('equilibrium.yaml', 'incomplete');
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self.phase.TPX = {301, 1.0e6, 'CH4:1.0, O2:3.0'};
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self.phase.equilibrate('TP');
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names = {'CH4', 'O2', 'H2O', 'CO2'};
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moles = [0, 1, 2, 1];
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self.checkval(names, moles);
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end
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function testEquilGriStoichiometric(self)
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self.phase = Solution('gri30.yaml', '', 'none');
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self.phase.TPX = {301, 1.0e6, 'CH4:1.0, O2:2.0'};
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self.phase.equilibrate('TP');
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names = {'CH4', 'O2', 'H2O', 'CO2'};
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moles = [0, 0, 2, 1];
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self.checkval(names, moles);
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end
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function testEquilGriLean(self)
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self.phase = Solution('gri30.yaml', '', 'none');
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self.phase.TPX = {301, 1.0e6, 'CH4:1.0, O2:3.0'};
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self.phase.equilibrate('TP');
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names = {'CH4', 'O2', 'H2O', 'CO2'};
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moles = [0, 1, 2, 1];
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self.checkval(names, moles);
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end
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function testEquilOverconstrained1(self)
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self.phase = Solution('equilibrium.yaml', 'overconstrained-1');
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self.phase.TPX = {301, 1.0e6, 'CH4:1.0, O2:1.0'};
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self.phase.equilibrate('TP');
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names = {'CH4', 'O2'};
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moles = [1, 1];
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self.checkval(names, moles);
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end
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function testEquilOverconstrained2(self)
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self.phase = Solution('equilibrium.yaml', 'overconstrained-2');
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self.phase.TPX = {301, 1.0e6, 'CH4:1.0, O2:1.0'};
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self.phase.equilibrate('TP');
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names = {'CH4', 'O2'};
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moles = [1, 1];
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self.checkval(names, moles);
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end
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function testEquilGriStoichiometricGibbs(self)
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self.phase = Solution('equilibrium.yaml', '', 'none');
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self.phase.TPX = {301, 1.0e6, 'CH4:1.0, O2:1.0'};
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self.phase.equilibrate('TP', 'gibbs');
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names = {'CH4', 'O2', 'H2O', 'CO2'};
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moles = [0, 0, 2, 1];
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self.assumeFail('Skipping multi-phase equilibrium test');
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self.checkval(names, moles);
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end
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function testEquilGriLeanGibbs(self)
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self.phase = Solution('equilibrium.yaml', '', 'none');
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self.phase.TPX = {301, 1.0e6, 'CH4:1.0, O2:3.0'};
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self.phase.equilibrate('TP', 'gibbs');
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names = {'CH4', 'O2', 'H2O', 'CO2'};
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moles = [0, 1, 2, 1];
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self.assumeFail('Skipping multi-phase equilibrium test');
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self.checkval(names, moles);
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end
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function testKOHEquilTP(self)
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phasenames = {'K_solid', 'K_liquid', ...
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'KOH_a', 'KOH_b', 'KOH_liquid', ...
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'K2O2_solid', 'K2O_solid', 'KO2_solid', ...
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'ice', 'liquid_water', 'KOH_plasma'};
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phases = ImportPhases('KOH.yaml', phasenames);
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self.mix = Mixture(phases);
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temp = 350:300:5000;
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data = zeros(length(temp), self.mix.nSpecies + 1);
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data(:, 1) = temp;
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for i = 1:length(temp)
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self.mix.T = temp(i);
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self.mix.P = OneAtm;
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self.mix.setSpeciesMoles('K:1.03, H2:2.12, O2:0.9');
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self.mix.equilibrate('TP');
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data(i, 2:end) = self.mix.speciesMoles;
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end
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refData = readmatrix('koh-equil-TP.csv');
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self.verifySize(data, size(refData), ...
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'Generated data does not match reference size');
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self.verifyEqual(data, refData, 'AbsTol', self.atol);
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end
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function testKOHEquilHP(self)
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phasenames = {'K_solid', 'K_liquid', ...
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'KOH_a', 'KOH_b', 'KOH_liquid', ...
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'K2O2_solid', 'K2O_solid', 'KO2_solid', ...
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'ice', 'liquid_water', 'KOH_plasma'};
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phases = ImportPhases('KOH.yaml', phasenames);
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self.mix = Mixture(phases);
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temp = 350:300:5000;
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dT = 1;
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data = zeros(length(temp), self.mix.nSpecies + 2);
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data(:, 1) = temp;
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self.mix.P = OneAtm;
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for i = 1:length(temp)
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self.mix.setSpeciesMoles('K:1.03, H2:2.12, O2:0.9');
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self.mix.T = temp(i) - dT;
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self.mix.equilibrate('TP');
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self.mix.T = temp(i);
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self.mix.equilibrate('HP');
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data(i, 2) = self.mix.T;
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data(i, 3:end) = self.mix.speciesMoles;
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end
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refData = readmatrix('koh-equil-HP.csv');
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self.verifySize(data, size(refData), ...
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'Generated data does not match reference size');
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self.verifyEqual(data, refData, 'AbsTol', self.atol);
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end
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function testIdealSolidSolnPhaseEquil(self)
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self.phase = Solution('IdealSolidSolnPhaseExample.yaml');
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self.phase.TPX = {500, OneAtm, 'C2H2-graph: 1.0'};
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self.phase.equilibrate('TP', 'element_potential');
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self.verifyEqual(self.phase.X(self.phase.speciesIndex('C-graph')), ...
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2.0/3.0, 'AbsTol', self.atol);
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self.verifyEqual(self.phase.X(self.phase.speciesIndex('H2-solute')), ...
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1.0/3.0, 'AbsTol', self.atol);
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end
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end
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end
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