diff --git a/src/ParabolicFreeEnergyFunctionsBinaryThreePhase.cc b/src/ParabolicFreeEnergyFunctionsBinaryThreePhase.cc index e7a759e..cc75bf1 100644 --- a/src/ParabolicFreeEnergyFunctionsBinaryThreePhase.cc +++ b/src/ParabolicFreeEnergyFunctionsBinaryThreePhase.cc @@ -230,10 +230,6 @@ int ParabolicFreeEnergyFunctionsBinaryThreePhase::computePhaseConcentrations( = { { aA_[0], aA_[1] }, { bA_[0], bA_[1] }, { cA_[0], cA_[1] } }; double coeffB[3][2] = { { aB_[0], aB_[1] }, { bB_[0], bB_[1] }, { cB_[0], cB_[1] } }; - std::cout << " aB_[0]=" << aB_[0] << std::endl; - std::cout << " aB_[1]=" << aB_[1] << std::endl; - std::cout << " cB_[0]=" << cB_[0] << std::endl; - std::cout << " cB_[1]=" << cB_[1] << std::endl; ParabolicConcSolverBinaryThreePhase solver; solver.setup(conc[0], hphi0, hphi1, hphi2, temperature - Tref_, coeffL, @@ -307,39 +303,21 @@ void ParabolicFreeEnergyFunctionsBinaryThreePhase::printEnergyVsComposition( const double temperature, std::ostream& os, const double cmin, const double cmax, const int npts) { - const double dc = (cmax - cmin) / (double)(npts - 1); + const double dc = (cmax - cmin) / (double)(npts - 1); + const double phil[3] = { 1., 0., 0. }; + const double phia[3] = { 0., 1., 0. }; + const double phib[3] = { 0., 0., 1. }; - os << "#phi0=1" << std::endl; + os << "c, fL, fA, fB" << std::endl; for (int i = 0; i < npts; i++) { const double conc = i * dc + cmin; - const double phi[3] = { 1., 0., 0. }; + double el = fchem(phil, &conc, temperature); + double ea = fchem(phia, &conc, temperature); + double eb = fchem(phib, &conc, temperature); - double e = fchem(phi, &conc, temperature); - os << conc << "\t" << e << std::endl; - } - os << std::endl << std::endl; - - os << "#phi1=1" << std::endl; - for (int i = 0; i < npts; i++) - { - const double conc = i * dc + cmin; - - const double phi[3] = { 0., 1., 0. }; - double e = fchem(phi, &conc, temperature); - os << conc << "\t" << e << std::endl; - } - os << std::endl << std::endl; - - os << "#phi2=1" << std::endl; - for (int i = 0; i < npts; i++) - { - const double conc = i * dc + cmin; - - const double phi[3] = { 0., 0., 1. }; - double e = fchem(phi, &conc, temperature); - os << conc << "\t" << e << std::endl; + os << conc << ", " << el << ", " << ea << ", " << eb << std::endl; } } } diff --git a/tests/testParabolicFreeEnergyBinaryThreePhase.cc b/tests/testParabolicFreeEnergyBinaryThreePhase.cc index ef2438d..f3ed488 100644 --- a/tests/testParabolicFreeEnergyBinaryThreePhase.cc +++ b/tests/testParabolicFreeEnergyBinaryThreePhase.cc @@ -17,7 +17,7 @@ TEST_CASE("Parabolic conc solver binary three phase KKS, two-phase consistancy", double coeffA[3][2] = { { 22130.9, -4.4354 }, { -10192.4, 2.6104 }, { -10276.25, -8.7833 } }; double coeffB[3][2] - = { { 22090.9, -4.4330 }, { -9841.2, 2.4252 }, { -10439.2, -8.8977 } }; + = { { 22090.9, -4.4330 }, { -9841.2, 2.4252 }, { -10430.25, -8.8977 } }; double coeffL[3][2] = { { 17183.8, -3.9748 }, { -8659.95, 2.4447 }, { -10439.2, -9.6344 } }; const double Tref = 1500.;