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[MATLAB] Added Tests for Kinetics Methods

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ssun30 2024-01-22 23:55:20 -05:00
parent 0720efb02d
commit a5916fa5d2
1 changed files with 57 additions and 0 deletions
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test/matlab_experimental/ctTestKinetics.m
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@ -150,6 +150,63 @@ classdef ctTestKinetics < matlab.unittest.TestCase
end
function testRatesOfProgress(self)
forROP = self.phase.forwardRatesOfProgress;
revROP = self.phase.reverseRatesOfProgress;
netROP = self.phase.netRatesOfProgress;
l = length(netROP);
tol = ones(1, l) .* self.atol;
self.verifyEqual(l, self.phase.nReactions);
self.verifyEqual(forROP - revROP, netROP, 'AbsTol', tol);
end
function testRateConstants(self)
kf = self.phase.forwardRateConstants;
kr = self.phase.reverseRateConstants;
Keq = self.phase.equilibriumConstants;
l = length(kf);
self.verifyEqual(l, self.phase.nReactions);
ix = find(kr ~= 0);
tol = ones(1, l) .* self.rtol;
self.verifyEqual(kf ./ kr, Keq, 'RelTol', tol);
end
function testSpeciesRates(self)
nu_p = self.phase.productStoichCoeffs;
nu_r = self.phase.reactantStoichCoeffs;
forROP = self.phase.forwardRatesOfProgress;
revROP = self.phase.reverseRatesOfProgress;
cr = full(sum(nu_p .* forROP, 2) + sum(nu_r .* revROP, 2))';
de = full(sum(nu_r .* forROP, 2) + sum(nu_p .* revROP, 2))';
l = length(self.phase.nSpecies);
tol = ones(1, l) .* self.rtol;
self.verifyEqual(self.phase.creationRates, cr, 'RelTol', tol);
self.verifyEqual(self.phase.destructionRates, de, 'RelTol', tol);
self.verifyEqual(self.phase.netProdRates, cr - de, 'RelTol', tol);
end
function testReactionDeltas(self)
H = self.phase.deltaEnthalpy;
S = self.phase.deltaEntropy;
G = self.phase.deltaGibbs;
Hs = self.phase.deltaStandardEnthalpy;
Ss = self.phase.deltaStandardEntropy;
Gs = self.phase.deltaStandardGibbs;
T = self.phase.T;
l = length(H);
tol = ones(1, l) .* self.rtol;
self.verifyEqual(H - S .* T, G, 'RelTol', tol);
self.verifyEqual(Hs - Ss .* T, Gs, 'RelTol', tol);
end
end
end