From 66abfc40969ac340e2f7e241e06414a6a9d5050c Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Thu, 20 May 2021 14:45:24 -0400
Subject: [PATCH] Add generic flags for multifluid factory
---
include/teqp/models/multifluid.hpp | 37 +++++++++++++++++++-----------
interface/pybind11_wrapper.cpp | 2 +-
src/multifluid.cpp | 5 +++-
3 files changed, 28 insertions(+), 16 deletions(-)
diff --git a/include/teqp/models/multifluid.hpp b/include/teqp/models/multifluid.hpp
index 9cd7a8b..39f78b2 100644
--- a/include/teqp/models/multifluid.hpp
+++ b/include/teqp/models/multifluid.hpp
@@ -166,7 +166,13 @@ public:
return sum1 + sum2;
}
- static auto get_BIPdep(const nlohmann::json& collection, const std::vector<std::string>& components) {
+ static auto get_BIPdep(const nlohmann::json& collection, const std::vector<std::string>& components, const nlohmann::json& flags) {
+
+ if (flags.contains("estimate")) {
+ return nlohmann::json({
+ {"betaT", 1.0}, {"gammaT", 1.0}, {"betaV", 1.0}, {"gammaV", 1.0}, {"F", 0.0}
+ });
+ }
// convert string to upper case
auto toupper = [](const std::string s){ auto data = s; std::for_each(data.begin(), data.end(), [](char& c) { c = ::toupper(c); }); return data;};
@@ -185,8 +191,8 @@ public:
}
throw std::invalid_argument("Can't match this binary pair");
}
- static auto get_binary_interaction_double(const nlohmann::json& collection, const std::vector<std::string>& components) {
- auto el = get_BIPdep(collection, components);
+ static auto get_binary_interaction_double(const nlohmann::json& collection, const std::vector<std::string>& components, const nlohmann::json& flags) {
+ auto el = get_BIPdep(collection, components, flags);
double betaT = el["betaT"], gammaT = el["gammaT"], betaV = el["betaV"], gammaV = el["gammaV"];
// Backwards order of components, flip beta values
@@ -196,7 +202,7 @@ public:
}
return std::make_tuple(betaT, gammaT, betaV, gammaV);
}
- static auto get_BIP_matrices(const nlohmann::json& collection, const std::vector<std::string>& components) {
+ static auto get_BIP_matrices(const nlohmann::json& collection, const std::vector<std::string>& components, const nlohmann::json& flags) {
Eigen::MatrixXd betaT, gammaT, betaV, gammaV, YT, Yv;
auto N = components.size();
betaT.resize(N, N); betaT.setZero();
@@ -205,7 +211,7 @@ public:
gammaV.resize(N, N); gammaV.setZero();
for (auto i = 0; i < N; ++i) {
for (auto j = i + 1; j < N; ++j) {
- auto [betaT_, gammaT_, betaV_, gammaV_] = get_binary_interaction_double(collection, { components[i], components[j] });
+ auto [betaT_, gammaT_, betaV_, gammaV_] = get_binary_interaction_double(collection, { components[i], components[j] }, flags);
betaT(i, j) = betaT_; betaT(j, i) = 1.0 / betaT(i, j);
gammaT(i, j) = gammaT_; gammaT(j, i) = gammaT(i, j);
betaV(i, j) = betaV_; betaV(j, i) = 1.0 / betaV(i, j);
@@ -234,13 +240,13 @@ public:
}
return std::make_tuple(Tc, vc);
}
- static auto get_F_matrix(const nlohmann::json& collection, const std::vector<std::string>& components) {
+ static auto get_F_matrix(const nlohmann::json& collection, const std::vector<std::string>& components, const nlohmann::json& flags) {
Eigen::MatrixXd F(components.size(), components.size());
auto N = components.size();
for (auto i = 0; i < N; ++i) {
F(i, i) = 0.0;
for (auto j = i + 1; j < N; ++j) {
- auto el = get_BIPdep(collection, { components[i], components[j] });
+ auto el = get_BIPdep(collection, { components[i], components[j] }, flags);
if (el.empty()) {
F(i, j) = 0.0;
F(j, i) = 0.0;
@@ -295,7 +301,7 @@ public:
}
};
-auto get_departure_function_matrix(const std::string& coolprop_root, const nlohmann::json& BIPcollection, const std::vector<std::string>& components) {
+auto get_departure_function_matrix(const std::string& coolprop_root, const nlohmann::json& BIPcollection, const std::vector<std::string>& components, const nlohmann::json& flags) {
// Allocate the matrix with default models
std::vector<std::vector<MultiFluidDepartureFunction>> funcs(components.size()); for (auto i = 0; i < funcs.size(); ++i) { funcs[i].resize(funcs.size()); }
@@ -311,7 +317,7 @@ auto get_departure_function_matrix(const std::string& coolprop_root, const nlohm
for (auto i = 0; i < funcs.size(); ++i) {
for (auto j = i + 1; j < funcs.size(); ++j) {
- auto BIP = MultiFluidReducingFunction::get_BIPdep(BIPcollection, { components[i], components[j] });
+ auto BIP = MultiFluidReducingFunction::get_BIPdep(BIPcollection, { components[i], components[j] }, flags);
auto function = BIP["function"];
if (!function.empty()) {
@@ -627,15 +633,18 @@ auto get_EOSs(const std::string& coolprop_root, const std::vector<std::string>&
return EOSs;
}
-auto build_multifluid_model(const std::vector<std::string>& components, const std::string& coolprop_root, const std::string& BIPcollectionpath) {
+auto build_multifluid_model(const std::vector<std::string>& components, const std::string& coolprop_root, const std::string& BIPcollectionpath, const nlohmann::json& flags = {}) {
const auto BIPcollection = nlohmann::json::parse(std::ifstream(BIPcollectionpath));
+ // Pure fluids
auto [Tc, vc] = MultiFluidReducingFunction::get_Tcvc(coolprop_root, components);
- auto F = MultiFluidReducingFunction::get_F_matrix(BIPcollection, components);
- auto funcs = get_departure_function_matrix(coolprop_root, BIPcollection, components);
- auto EOSs = get_EOSs(coolprop_root, components);
- auto [betaT, gammaT, betaV, gammaV] = MultiFluidReducingFunction::get_BIP_matrices(BIPcollection, components);
+ auto EOSs = get_EOSs(coolprop_root, components);
+
+ // Things related to the mixture
+ auto F = MultiFluidReducingFunction::get_F_matrix(BIPcollection, components, flags);
+ auto funcs = get_departure_function_matrix(coolprop_root, BIPcollection, components, flags);
+ auto [betaT, gammaT, betaV, gammaV] = MultiFluidReducingFunction::get_BIP_matrices(BIPcollection, components, flags);
auto redfunc = MultiFluidReducingFunction(betaT, gammaT, betaV, gammaV, Tc, vc);
diff --git a/interface/pybind11_wrapper.cpp b/interface/pybind11_wrapper.cpp
index d97fdab..cebbf35 100644
--- a/interface/pybind11_wrapper.cpp
+++ b/interface/pybind11_wrapper.cpp
@@ -101,7 +101,7 @@ void init_teqp(py::module& m) {
add_derivatives<PCSAFTMixture>(m, wPCSAFT);
// Multifluid model
- m.def("build_multifluid_model", &build_multifluid_model);
+ m.def("build_multifluid_model", &build_multifluid_model, py::arg("components"), py::arg("coolprop_root"), py::arg("BIPcollectionpath"), py::arg("flags") = {});
using MultiFluid = decltype(build_multifluid_model(std::vector<std::string>{"",""},"",""));
auto wMF = py::class_<MultiFluid>(m, "MultiFluid")
.def("get_Tcvec", [](const MultiFluid& c) { return c.redfunc.Tc; })
diff --git a/src/multifluid.cpp b/src/multifluid.cpp
index cbf7919..1493a9e 100644
--- a/src/multifluid.cpp
+++ b/src/multifluid.cpp
@@ -159,7 +159,10 @@ int main(){
}*/
//time_calls(coolprop_root, BIPcollection);
-
+ {
+ nlohmann::json flags = { {"estimate", true} };
+ auto model = build_multifluid_model({ "Ethane", "R1234ze(E)" }, coolprop_root, BIPcollection, flags);
+ }
{
auto model = build_multifluid_model({ "methane", "ethane" }, coolprop_root, BIPcollection);
Eigen::ArrayXd rhovec(2); rhovec << 1.0, 2.0;
--
GitLab