From c454cf851c921a1406d7e3f305a7fba51999102c Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Wed, 2 Nov 2022 20:26:18 -0400
Subject: [PATCH] Add all the Ar methods that were already exposed
Closing in
---
include/teqp/derivs.hpp | 4 ++--
interface/CPP/teqpcpp.cpp | 23 +++++++++++++++++++++
interface/CPP/teqpcpp.hpp | 41 ++++++++++++++++++++++++++++++++++++-
src/bench_AbstractModel.cpp | 8 +++++++-
4 files changed, 72 insertions(+), 4 deletions(-)
diff --git a/include/teqp/derivs.hpp b/include/teqp/derivs.hpp
index 0b23860..a19ba50 100644
--- a/include/teqp/derivs.hpp
+++ b/include/teqp/derivs.hpp
@@ -211,7 +211,7 @@ struct TDXDerivatives {
*
* Note: none of the intermediate derivatives are returned, although they are calculated
*/
- template<int iT, int iD, ADBackends be>
+ template<int iT, int iD, ADBackends be = ADBackends::autodiff>
static auto get_Arxy(const Model& model, const Scalar& T, const Scalar& rho, const VectorType& molefrac) {
auto wrapper = AlphaCallWrapper<AlphaWrapperOption::residual, decltype(model)>(model);
if constexpr (iT == 0 && iD == 0) {
@@ -230,7 +230,7 @@ struct TDXDerivatives {
*
* Note: none of the intermediate derivatives are returned, although they are calculated
*/
- template<int iT, int iD, ADBackends be>
+ template<int iT, int iD, ADBackends be = ADBackends::autodiff>
static auto get_Aigxy(const Model& model, const Scalar& T, const Scalar& rho, const VectorType& molefrac) {
auto wrapper = AlphaCallWrapper<AlphaWrapperOption::idealgas, decltype(model)>(model);
if constexpr (iT == 0 && iD == 0) {
diff --git a/interface/CPP/teqpcpp.cpp b/interface/CPP/teqpcpp.cpp
index 2d4ee1c..4d4e535 100644
--- a/interface/CPP/teqpcpp.cpp
+++ b/interface/CPP/teqpcpp.cpp
@@ -91,6 +91,29 @@ namespace teqp {
}, m_model);
}
+ // Here XMacros are used to create functions like get_Ar00, get_Ar01, ....
+ #define X(i,j) \
+ double get_Ar ## i ## j(const double T, const double rho, const EArrayd& molefracs) const override { \
+ return std::visit([&](const auto& model) { \
+ using tdx = teqp::TDXDerivatives<decltype(model), double, EArrayd>; \
+ return tdx::template get_Arxy<i,j>(model, T, rho, molefracs); \
+ }, m_model); \
+ }
+ ARXY_args
+ #undef X
+
+ // Here XMacros are used to create functions like get_Ar01n, get_Ar02n, ....
+ #define X(i) \
+ EArrayd get_Ar0 ## i ## n(const double T, const double rho, const EArrayd& molefracs) const override { \
+ return std::visit([&](const auto& model) { \
+ using tdx = teqp::TDXDerivatives<decltype(model), double, EArrayd>; \
+ auto vals = tdx::template get_Ar0n<i>(model, T, rho, molefracs); \
+ return Eigen::Map<Eigen::ArrayXd>(&(vals[0]), vals.size());\
+ }, m_model); \
+ }
+ AR0N_args
+ #undef X
+
// Methods only available for PC-SAFT
EArrayd get_m() const override {
return get_or_fail<PCSAFT_t>("PCSAFT").get_m();
diff --git a/interface/CPP/teqpcpp.hpp b/interface/CPP/teqpcpp.hpp
index 874c0bc..fb11ce9 100644
--- a/interface/CPP/teqpcpp.hpp
+++ b/interface/CPP/teqpcpp.hpp
@@ -12,6 +12,33 @@ using EArray2 = Eigen::Array<double, 2, 1>;
using EArrayd = Eigen::ArrayX<double>;
using EArray33d = Eigen::Array<double, 3, 3>;
+#define ARXY_args \
+ X(0,0) \
+ X(0,1) \
+ X(0,2) \
+ X(0,3) \
+ X(0,4) \
+ X(1,0) \
+ X(1,1) \
+ X(1,2) \
+ X(1,3) \
+ X(1,4) \
+ X(2,0) \
+ X(2,1) \
+ X(2,2) \
+ X(2,3) \
+ X(2,4)
+
+#define AR0N_args \
+ X(0) \
+ X(1) \
+ X(2) \
+ X(3) \
+ X(4) \
+ X(5) \
+ X(6)
+
+
namespace teqp {
namespace cppinterface {
@@ -29,13 +56,25 @@ namespace teqp {
*/
class AbstractModel {
public:
- virtual double get_Arxy(const int, const int, const double, const double, const EArrayd&) const = 0;
+
virtual nlohmann::json trace_critical_arclength_binary(const double T0, const EArrayd& rhovec0, const std::optional<std::string>&, const std::optional<TCABOptions> &) const = 0;
virtual EArray2 pure_VLE_T(const double T, const double rhoL, const double rhoV, int maxiter) const = 0;
virtual EArrayd get_fugacity_coefficients(const double T, const EArrayd& rhovec) const = 0;
virtual EArrayd get_partial_molar_volumes(const double T, const EArrayd& rhovec) const = 0;
virtual EArray33d get_deriv_mat2(const double T, double rho, const EArrayd& z) const = 0;
+ virtual double get_Arxy(const int, const int, const double, const double, const EArrayd&) const = 0;
+
+ // Here XMacros are used to create functions like get_Ar00, get_Ar01, ....
+ #define X(i,j) virtual double get_Ar ## i ## j(const double T, const double rho, const EArrayd& molefrac) const = 0;
+ ARXY_args
+ #undef X
+ // And like get_Ar01n, get_Ar02n, ....
+ #define X(i) virtual EArrayd get_Ar0 ## i ## n(const double T, const double rho, const EArrayd& molefrac) const = 0;
+ AR0N_args
+ #undef X
+
+
// Virial derivatives
virtual double get_B2vir(const double T, const EArrayd& z) const = 0;
virtual std::map<int, double> get_Bnvir(const int Nderiv, const double T, const EArrayd& z) const = 0;
diff --git a/src/bench_AbstractModel.cpp b/src/bench_AbstractModel.cpp
index 89896ac..71701ac 100644
--- a/src/bench_AbstractModel.cpp
+++ b/src/bench_AbstractModel.cpp
@@ -21,11 +21,17 @@ TEST_CASE("multifluid derivatives", "[mf]")
auto am2 = teqp::cppinterface::make_vdW1(2, 3);
auto z = (Eigen::ArrayXd(1) << 1.0).finished();
- auto rhovec = 300.0*z;
+ auto rhovec = 300.0* z;
BENCHMARK("alphar") {
return am->get_Arxy(0, 0, 300, 3.0, z);
};
+ BENCHMARK("Ar20") {
+ return am->get_Ar20(300, 3.0, z);
+ };
+ BENCHMARK("get_Ar02n") {
+ return am->get_Ar02n(300, 3.0, z);
+ };
BENCHMARK("fugacity coefficients") {
return am->get_fugacity_coefficients(300.0, rhovec);
};
--
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