From a634ba8ba7815d04f0fa4df5357c1b564ce60f18 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Thu, 29 Jul 2021 16:27:37 -0400
Subject: [PATCH] Generalize the building of mutants (breaking change!)
---
include/teqp/models/multifluid.hpp | 131 ++++++++++++++++-------------
1 file changed, 74 insertions(+), 57 deletions(-)
diff --git a/include/teqp/models/multifluid.hpp b/include/teqp/models/multifluid.hpp
index 20ea9d4..828e99f 100644
--- a/include/teqp/models/multifluid.hpp
+++ b/include/teqp/models/multifluid.hpp
@@ -269,20 +269,7 @@ public:
template<typename MoleFractions> auto get_rhor(const MoleFractions& molefracs) const { return 1.0 / Y(molefracs, vc, betaV, Yv); }
};
-inline 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<DepartureTerms>> funcs(components.size()); for (auto i = 0; i < funcs.size(); ++i) { funcs[i].resize(funcs.size()); }
-
- // Load the collection of data on departure functions
- auto depcollection = nlohmann::json::parse(std::ifstream(coolprop_root + "/dev/mixtures/mixture_departure_functions.json"));
- auto get_departure_json = [&depcollection](const std::string& Name) {
- for (auto& el : depcollection) {
- if (el["Name"] == Name) { return el; }
- }
- throw std::invalid_argument("Bad argument");
- };
-
+inline auto build_departure_function(const nlohmann::json& j) {
auto build_power = [&](auto term) {
std::size_t N = term["n"].size();
@@ -328,7 +315,7 @@ inline auto get_departure_function_matrix(const std::string& coolprop_root, cons
return eos;
};
- auto build_gaussian = [&](auto &term) {
+ auto build_gaussian = [&](auto& term) {
GaussianEOSTerm eos;
eos.n = toeig(term["n"]);
eos.t = toeig(term["t"]);
@@ -342,13 +329,13 @@ inline auto get_departure_function_matrix(const std::string& coolprop_root, cons
}
return eos;
};
- auto build_GERG2004 = [&](const auto& term, auto &dep) {
+ auto build_GERG2004 = [&](const auto& term, auto& dep) {
if (!all_same_length(term, { "n","t","d","eta","beta","gamma","epsilon" })) {
throw std::invalid_argument("Lengths are not all identical in GERG term");
}
int Npower = term["Npower"];
auto NGERG = static_cast<int>(term["n"].size()) - Npower;
-
+
PowerEOSTerm eos;
eos.n = toeig(term["n"]).head(Npower);
eos.t = toeig(term["t"]).head(Npower);
@@ -404,23 +391,39 @@ inline auto get_departure_function_matrix(const std::string& coolprop_root, cons
e.epsilon = toeig(term["epsilon"]).tail(NGauss);
dep.add_term(e);
};
- auto get_function = [&](auto& funcname) {
- auto j = get_departure_json(funcname);
- auto type = j["type"];
- DepartureTerms dep;
- if (type == "Exponential") {
- dep.add_term(build_power(j));
- }
- else if(type == "GERG-2004" || type == "GERG-2008") {
- build_GERG2004(j, dep);
- }
- else if (type == "Gaussian+Exponential") {
- build_GaussianExponential(j, dep);
- }
- else {
- throw std::invalid_argument("Bad departure term type: "+funcname+"");
+
+ auto type = j["type"];
+ DepartureTerms dep;
+ if (type == "Exponential") {
+ dep.add_term(build_power(j));
+ }
+ else if (type == "GERG-2004" || type == "GERG-2008") {
+ build_GERG2004(j, dep);
+ }
+ else if (type == "Gaussian+Exponential") {
+ build_GaussianExponential(j, dep);
+ }
+ else if (type == "none") {
+ dep.add_term(NullEOSTerm());
+ }
+ else {
+ throw std::invalid_argument("Bad departure term type: " + type);
+ }
+ return dep;
+}
+
+inline 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<DepartureTerms>> funcs(components.size()); for (auto i = 0; i < funcs.size(); ++i) { funcs[i].resize(funcs.size()); }
+
+ // Load the collection of data on departure functions
+ auto depcollection = nlohmann::json::parse(std::ifstream(coolprop_root + "/dev/mixtures/mixture_departure_functions.json"));
+ auto get_departure_json = [&depcollection](const std::string& Name) {
+ for (auto& el : depcollection) {
+ if (el["Name"] == Name) { return el; }
}
- return dep;
+ throw std::invalid_argument("Bad argument");
};
for (auto i = 0; i < funcs.size(); ++i) {
@@ -428,8 +431,9 @@ inline auto get_departure_function_matrix(const std::string& coolprop_root, cons
auto BIP = MultiFluidReducingFunction::get_BIPdep(BIPcollection, { components[i], components[j] }, flags);
std::string funcname = BIP.contains("function") ? BIP["function"] : "";
if (!funcname.empty()) {
- funcs[i][j] = get_function(funcname);
- funcs[j][i] = get_function(funcname);
+ auto jj = get_departure_json(funcname);
+ funcs[i][j] = build_departure_function(jj);
+ funcs[j][i] = build_departure_function(jj);
}
else {
funcs[i][j].add_term(NullEOSTerm());
@@ -726,36 +730,49 @@ public:
};
template<class Model>
-auto build_multifluid_mutant(Model& model, const nlohmann::json& j) {
+auto build_multifluid_mutant(Model& model, const nlohmann::json& jj) {
auto red = model.redfunc;
- auto betaT = red.betaT;
- betaT(0, 1) = j["betaT"];
- betaT(1, 0) = 1 / betaT(0, 1);
- auto betaV = red.betaV;
- betaV(0, 1) = j["betaV"];
- betaV(1, 0) = 1 / betaV(0, 1);
- auto gammaT = red.gammaT, gammaV = red.gammaV;
- gammaT(0, 1) = j["gammaT"]; gammaT(1, 0) = gammaT(0, 1);
- gammaV(0, 1) = j["gammaV"]; gammaV(1, 0) = gammaV(0, 1);
+ auto N = red.Tc.size();
+
+ auto betaT = red.betaT, gammaT = red.gammaT, betaV = red.betaV, gammaV = red.gammaV;
auto Tc = red.Tc, vc = red.vc;
- auto newred = MultiFluidReducingFunction(betaT, gammaT, betaV, gammaV, Tc, vc);
- if (j.contains("Fij") && j["Fij"] != 0.0) {
- throw std::invalid_argument("We don't support Fij != 0 for now");
- }
- auto N = 2;
- // Allocate the matrix with default models
- Eigen::MatrixXd F(2, 2); F.setZero();
+ // Allocate the matrices of default models and F factors
+ Eigen::MatrixXd F(N, N); F.setZero();
std::vector<std::vector<DepartureTerms>> funcs(N);
- for (auto i = 0; i < funcs.size(); ++i) {
- funcs[i].resize(funcs.size());
- for (auto j = 0; j < N; ++j) {
- funcs[i][j].add_term(NullEOSTerm());
+ for (auto i = 0; i < N; ++i) { funcs[i].resize(N); }
+
+ for (auto i = 0; i < N; ++i) {
+ for (auto j = i; j < N; ++j) {
+ if (i == j) {
+ funcs[i][i].add_term(NullEOSTerm());
+ }
+ else {
+ // Extract the given entry
+ auto entry = jj[std::to_string(i)][std::to_string(j)];
+
+ auto BIP = entry["BIP"];
+ // Set the reducing function parameters in the copy
+ betaT(i, j) = BIP["betaT"];
+ betaT(j, i) = 1 / red.betaT(i, j);
+ betaV(i, j) = BIP["betaV"];
+ betaV(j, i) = 1 / red.betaV(i, j);
+ gammaT(i, j) = BIP["gammaT"]; gammaT(j, i) = gammaT(i, j);
+ gammaV(i, j) = BIP["gammaV"]; gammaV(j, i) = gammaV(i, j);
+
+ // Build the matrix of F and departure functions
+ auto dep = entry["departure"];
+ F(i, j) = BIP["Fij"];
+ F(j, i) = F(i, j);
+ funcs[i][j] = build_departure_function(dep);
+ funcs[j][i] = build_departure_function(dep);
+ }
}
}
- auto newdep = DepartureContribution(std::move(F), std::move(funcs));
+ auto newred = MultiFluidReducingFunction(betaT, gammaT, betaV, gammaV, Tc, vc);
+ auto newdep = DepartureContribution(std::move(F), std::move(funcs));
return MultiFluidAdapter(model, std::move(newred), std::move(newdep));
}
--
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