From 2956353c5dc27fe936b88fb19404a6dc16996262 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Wed, 3 Nov 2021 23:41:20 -0400
Subject: [PATCH] Allow for fluid identifier searching based upon CAS or Name
or REFPROP name
---
include/teqp/models/multifluid.hpp | 66 +++++++++++++++++++++++-------
interface/multifluid.cpp | 3 ++
interface/teqpversion.hpp | 2 +-
3 files changed, 55 insertions(+), 16 deletions(-)
diff --git a/include/teqp/models/multifluid.hpp b/include/teqp/models/multifluid.hpp
index da1128c..169efd8 100644
--- a/include/teqp/models/multifluid.hpp
+++ b/include/teqp/models/multifluid.hpp
@@ -224,7 +224,7 @@ public:
}
// Second pass, check CAS# (TODO)
- throw std::invalid_argument("Can't match this binary pair");
+ throw std::invalid_argument("Can't match the binary pair for: " + identifiers[0] + "/" + identifiers[1]);
}
static auto get_binary_interaction_double(const nlohmann::json& collection, const std::vector<std::string>& components, const nlohmann::json& flags) {
auto [el, swap_needed] = get_BIPdep(collection, components, flags);
@@ -549,7 +549,7 @@ inline auto get_departure_function_matrix(const nlohmann::json& depcollection, c
for (auto& el : depcollection) {
if (el["Name"] == Name) { return el; }
}
- throw std::invalid_argument("Bad argument");
+ throw std::invalid_argument("Bad departure function name: "+Name);
};
for (auto i = 0; i < funcs.size(); ++i) {
@@ -823,34 +823,70 @@ inline auto collect_component_json(const std::vector<std::string>& components, c
inline auto collect_identifiers(const std::vector<nlohmann::json>& pureJSON)
{
- std::vector<std::string> identifiers;
+ std::vector<std::string> CAS, Name, REFPROP;
for (auto j : pureJSON) {
- std::string CAS = j.at("INFO").at("CAS");
- std::string name = j.at("INFO").at("NAME");
- identifiers.push_back(name);
+ Name.push_back(j.at("INFO").at("NAME"));
+ CAS.push_back(j.at("INFO").at("CAS"));
+ REFPROP.push_back(j.at("INFO").at("REFPROP_NAME"));
}
- return identifiers;
+ return std::map<std::string, std::vector<std::string>>{
+ {"CAS", CAS},
+ {"Name", Name},
+ {"REFPROP", REFPROP}
+ };
}
-inline auto build_multifluid_model(const std::vector<std::string>& components, const std::string& coolprop_root, const std::string& BIPcollectionpath = {}, const nlohmann::json& flags = {}, const std::string& departurepath = {}) {
+/// Iterate over the possible options for identifiers to determine which one will satisfy all the binary pairs
+template<typename mapvecstring>
+inline auto select_identifier(const nlohmann::json& BIPcollection, const mapvecstring& identifierset, const nlohmann::json& flags){
+ for (const auto &ident: identifierset){
+ std::string key; std::vector<std::string> identifiers;
+ std::tie(key, identifiers) = ident;
+ try{
+ for (auto i = 0; i < identifiers.size(); ++i){
+ for (auto j = i+1; j < identifiers.size(); ++j){
+ const std::vector<std::string> pair = {identifiers[i], identifiers[j]};
+ MultiFluidReducingFunction::get_BIPdep(BIPcollection, pair, flags);
+ }
+ }
+ return key;
+ }
+ catch(...){
+
+ }
+ }
+ throw std::invalid_argument("Unable to match any of the identifier options");
+}
- std::string BIPpath = (BIPcollectionpath.empty()) ? coolprop_root + "/dev/mixtures/mixture_binary_pairs.json" : BIPcollectionpath;
- auto stream = std::ifstream(BIPpath);
+/// Load a JSON file from a specified file
+inline nlohmann::json load_a_JSON_file(const std::string &path){
+ if (!std::filesystem::exists(path)){
+ throw std::invalid_argument("Path to be loaded does not exist: " + path);
+ }
+ auto stream = std::ifstream(path);
if (!stream) {
- throw std::invalid_argument("Cannot open BIP collection file: " + BIPpath);
+ throw std::invalid_argument("File stream cannot be opened from: " + path);
}
- const auto BIPcollection = nlohmann::json::parse(stream);
+ return nlohmann::json::parse(stream);
+}
+
+inline auto build_multifluid_model(const std::vector<std::string>& components, const std::string& coolprop_root, const std::string& BIPcollectionpath = {}, const nlohmann::json& flags = {}, const std::string& departurepath = {}) {
+
+ std::string BIPpath = (BIPcollectionpath.empty()) ? coolprop_root + "/dev/mixtures/mixture_binary_pairs.json" : BIPcollectionpath;
+ const auto BIPcollection = load_a_JSON_file(BIPpath);
std::string deppath = (departurepath.empty()) ? coolprop_root + "/dev/mixtures/mixture_departure_functions.json" : departurepath;
- const auto depcollection = nlohmann::json::parse(std::ifstream(deppath));
+ const auto depcollection = load_a_JSON_file(deppath);
// Pure fluids
auto pureJSON = collect_component_json(components, coolprop_root);
auto [Tc, vc] = MultiFluidReducingFunction::get_Tcvc(pureJSON);
auto EOSs = get_EOSs(pureJSON);
- // Extract the identifiers to be used
- auto identifiers = collect_identifiers(pureJSON);
+ // Extract the set of possible identifiers to be used to match parameters
+ auto identifierset = collect_identifiers(pureJSON);
+ // Decide which identifier is to be used (Name, CAS, REFPROP name)
+ auto identifiers = identifierset[select_identifier(BIPcollection, identifierset, flags)];
// Things related to the mixture
auto F = MultiFluidReducingFunction::get_F_matrix(BIPcollection, identifiers, flags);
diff --git a/interface/multifluid.cpp b/interface/multifluid.cpp
index 608e276..e035bb5 100644
--- a/interface/multifluid.cpp
+++ b/interface/multifluid.cpp
@@ -13,4 +13,7 @@ void add_multifluid(py::module& m) {
.def("get_vcvec", [](const MultiFluid& c) { return c.redfunc.vc; })
;
add_derivatives<MultiFluid>(m, wMF);
+
+ // Expose the get_BIPdep function to debug what is going on with finding BIP parameters
+ m.def("get_BIPdep", &MultiFluidReducingFunction::get_BIPdep, py::arg("BIPcollection"), py::arg("identifiers"), py::arg("flags") = nlohmann::json{});
}
\ No newline at end of file
diff --git a/interface/teqpversion.hpp b/interface/teqpversion.hpp
index 04bd2c0..0c05068 100644
--- a/interface/teqpversion.hpp
+++ b/interface/teqpversion.hpp
@@ -1,2 +1,2 @@
#include <string>
-const std::string TEQPVERSION = "0.4.0";
\ No newline at end of file
+const std::string TEQPVERSION = "0.4.1dev";
\ No newline at end of file
--
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