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Update MixtureDerivatives.cpp for VTPR; closes #1201

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This commit is contained in:
Ian Bell
2016-08-24 22:53:45 -06:00
parent cea38434fc
commit d0ee80af5f
2 changed files with 40 additions and 3 deletions
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33
src/Backends/Helmholtz/MixtureDerivatives.cpp
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@@ -765,6 +765,7 @@ CoolPropDbl MixtureDerivatives::dalpha0_dxi(HelmholtzEOSMixtureBackend &HEOS, st
#include "catch.hpp"
#include "Backends/Cubics/CubicBackend.h"
#include "Backends/Cubics/VTPRBackend.h"
using namespace CoolProp;
@@ -800,7 +801,7 @@ public:
double dtau, ddelta, dz, dn, tol, dT, drho, dp;
DerivativeFixture() : xN(XN_INDEPENDENT) {
dtau = 1e-6; ddelta = 1e-6; dz = 1e-6; dn = 1e-6; dT = 1e-3; drho = 1e-3; dp = 1; tol = 5e-6;
std::vector<std::string> names; names.push_back("Methane"); names.push_back("Ethane"); names.push_back("Propane"); names.push_back("n-Butane");
std::vector<std::string> names; names.push_back("n-Pentane"); names.push_back("Ethane"); names.push_back("n-Propane"); names.push_back("n-Butane");
std::vector<CoolPropDbl> mole_fractions; mole_fractions.push_back(0.1); mole_fractions.push_back(0.2); mole_fractions.push_back(0.3); mole_fractions.push_back(0.4);
HEOS.reset(new backend(names));
HEOS->set_mole_fractions(mole_fractions);
@@ -873,6 +874,23 @@ public:
other->set_mole_fractions(HEOS->get_mole_fractions());
other->specify_phase(CoolProp::iphase_gas); // Something homogeneous
}
void zero(const std::string &name, zero_mole_fraction_pointer f, zero_mole_fraction_pointer g = NULL, derivative wrt = NO_DERIV){
double analytic = f(*HEOS, xN);
double numeric = 0;
if (wrt == TAU){
numeric = (g(*HEOS_plus_tau, xN) - g(*HEOS_minus_tau, xN))/(2*dtau);
}
else if (wrt == DELTA){
numeric = (g(*HEOS_plus_delta, xN) - g(*HEOS_minus_delta, xN))/(2*ddelta);
}
CAPTURE(name);
CAPTURE(analytic)
CAPTURE(numeric);
CAPTURE(xN);
double error = mix_deriv_err_func(numeric, analytic);
CAPTURE(error);
CHECK(error < tol);
}
void one(const std::string &name, one_mole_fraction_pointer f, one_mole_fraction_pointer g = NULL, derivative wrt = NO_DERIV){
for (int i = 0; i < 4; ++i){
double analytic = f(*HEOS, i, xN);
@@ -1076,6 +1094,11 @@ public:
one("d2_ndalphardni_dDelta_dTau", MD::d2_ndalphardni_dDelta_dTau, MD::d_ndalphardni_dDelta, TAU);
one("d3_ndalphardni_dDelta2_dTau", MD::d3_ndalphardni_dDelta2_dTau, MD::d2_ndalphardni_dDelta2, TAU);
one("d3_ndalphardni_dDelta_dTau2", MD::d3_ndalphardni_dDelta_dTau2, MD::d2_ndalphardni_dDelta_dTau, TAU);
zero("dalphar_dDelta", MD::dalphar_dDelta, MD::alphar, DELTA);
zero("d2alphar_dDelta2", MD::d2alphar_dDelta2, MD::dalphar_dDelta, DELTA);
zero("dalphar_dTau", MD::dalphar_dTau, MD::alphar, TAU);
zero("d2alphar_dTau2", MD::d2alphar_dTau2, MD::dalphar_dTau, TAU);
//two_comp("d_ndalphardni_dxj__constT_V_xi", MD::d_ndalphardni_dxj__constT_V_xi, MD::ndalphar_dni__constT_V_nj);
@@ -1174,17 +1197,21 @@ TEST_CASE_METHOD(DerivativeFixture<HelmholtzEOSMixtureBackend>, "Check derivativ
{
run_checks();
};
TEST_CASE_METHOD(DerivativeFixture<PengRobinsonBackend>, "Check derivatives for Peng-Robinson", "[mixture_derivs2]")
{
tol = 1e-4; // Relax the tolerance a bit
run_checks();
};
TEST_CASE_METHOD(DerivativeFixture<SRKBackend>, "Check derivatives for SRK", "[mixture_derivs2]")
{
tol = 1e-4; // Relax the tolerance a bit
run_checks();
};
// Make sure you set the VTPR UNIFAQ path with something like set_config_string(VTPR_UNIFAQ_PATH, "/Users/ian/Code/CUBAC/dev/unifaq/");
//TEST_CASE_METHOD(DerivativeFixture<VTPRBackend>, "Check derivatives for VTPR", "[mixture_derivs2]")
//{
// tol = 1e-4; // Relax the tolerance a bit
// run_checks();
//};
#endif

10
src/Backends/Helmholtz/MixtureDerivatives.h
View File

@@ -816,6 +816,16 @@ class MixtureDerivatives{
static CoolPropDbl dalphar_dDelta(CoolProp::HelmholtzEOSMixtureBackend &HEOS, CoolProp::x_N_dependency_flag xN_flag){
return HEOS.dalphar_dDelta();
}
static CoolPropDbl d2alphar_dDelta2(CoolProp::HelmholtzEOSMixtureBackend &HEOS, CoolProp::x_N_dependency_flag xN_flag){
return HEOS.d2alphar_dDelta2();
}
static CoolPropDbl dalphar_dTau(CoolProp::HelmholtzEOSMixtureBackend &HEOS, CoolProp::x_N_dependency_flag xN_flag){
return HEOS.dalphar_dTau();
}
static CoolPropDbl d2alphar_dTau2(CoolProp::HelmholtzEOSMixtureBackend &HEOS, CoolProp::x_N_dependency_flag xN_flag){
return HEOS.d2alphar_dTau2();
}
static CoolPropDbl ln_fugacity(CoolProp::HelmholtzEOSMixtureBackend &HEOS, std::size_t i, CoolProp::x_N_dependency_flag xN_flag){
return log(MixtureDerivatives::fugacity_i(HEOS, i, xN_flag));
}