From f30e466903048681cd4c392f304d88eb50555301 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Fri, 5 Nov 2021 09:30:45 -0400
Subject: [PATCH] Add CPA to json builder
---
include/teqp/json_builder.hpp | 7 ++++++-
interface/C/teqpc.cpp | 24 ++++++++++++++++++++++++
2 files changed, 30 insertions(+), 1 deletion(-)
diff --git a/include/teqp/json_builder.hpp b/include/teqp/json_builder.hpp
index e578092..0e1f4bc 100644
--- a/include/teqp/json_builder.hpp
+++ b/include/teqp/json_builder.hpp
@@ -2,13 +2,15 @@
#include "teqp/models/vdW.hpp"
#include "teqp/models/cubics.hpp"
+#include "teqp/models/CPA.hpp"
#include "nlohmann/json.hpp"
using vad = std::valarray<double>;
using cub = decltype(canonical_PR(vad{}, vad{}, vad{}));
+using cpatype = decltype(CPA::CPAfactory(nlohmann::json{})); // The type returned by the factory function
-using AllowedModels = std::variant<vdWEOS1, cub>;
+using AllowedModels = std::variant<vdWEOS1, cub, cpatype>;
AllowedModels build_model(const nlohmann::json& json) {
@@ -27,6 +29,9 @@ AllowedModels build_model(const nlohmann::json& json) {
std::valarray<double> Tc_K = spec.at("Tcrit / K"), pc_Pa = spec.at("pcrit / Pa"), acentric = spec.at("acentric");
return canonical_SRK(Tc_K, pc_Pa, acentric);
}
+ else if (kind == "CPA") {
+ return CPA::CPAfactory(spec);
+ }
else {
throw teqpcException(30, "Unknown kind:" + kind);
}
diff --git a/interface/C/teqpc.cpp b/interface/C/teqpc.cpp
index e678f8f..d72f2ba 100644
--- a/interface/C/teqpc.cpp
+++ b/interface/C/teqpc.cpp
@@ -168,6 +168,30 @@ TEST_CASE("Use of C interface with simple models") {
REQUIRE(e3 == 0);
return val;
};
+
+ BENCHMARK("CPA") {
+ nlohmann::json water = {
+ {"a0i / Pa m^6/mol^2",0.12277 }, {"bi / m^3/mol", 0.000014515}, {"c1", 0.67359}, {"Tc / K", 647.096},
+ {"epsABi / J/mol", 16655.0}, {"betaABi", 0.0692}, {"class", "4C"}
+ };
+ nlohmann::json jCPA = {
+ {"cubic","SRK"},
+ {"pures", {water}},
+ {"R_gas / J/mol/K", 8.3144598}
+ };
+ nlohmann::json j = {
+ {"kind", "CPA"},
+ {"model", jCPA}
+ };
+ std::string jstring = j.dump();
+ int e1 = build_model(jstring.c_str(), uuid, errmsg, errmsg_length);
+ int e2 = get_Arxy(uuid, 0, 1, 300, 3.0e-6, &(molefrac[0]), molefrac.size(), &val, errmsg, errmsg_length);
+ int e3 = free_model(uuid, errmsg, errmsg_length);
+ REQUIRE(e1 == 0);
+ REQUIRE(e2 == 0);
+ REQUIRE(e3 == 0);
+ return val;
+ };
}
#else
int main() {
--
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