From 8ac5375b31f51b960f26e1fe5c6617af18447138 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Tue, 28 Mar 2023 15:18:32 -0400
Subject: [PATCH] Additional tests for non-provided kmat
Another bugfix release is needed
---
include/teqp/json_builder.hpp | 7 +++--
src/tests/catch_test_cubics.cxx | 52 +++++++++++++++++++++++++++++++++
2 files changed, 57 insertions(+), 2 deletions(-)
diff --git a/include/teqp/json_builder.hpp b/include/teqp/json_builder.hpp
index 2c09ca1..a346a9f 100644
--- a/include/teqp/json_builder.hpp
+++ b/include/teqp/json_builder.hpp
@@ -13,6 +13,9 @@ namespace teqp {
inline AllowedModels build_model(const nlohmann::json& json) {
auto build_square_matrix = [](const nlohmann::json& j){
+ if (j.is_null() || (j.is_array() && j.size() == 0)){
+ return Eigen::ArrayXXd(0, 0);
+ }
try{
const std::valarray<std::valarray<double>> m = j;
// First assume that the matrix is square, resize
@@ -51,7 +54,7 @@ namespace teqp {
std::valarray<double> Tc_K = spec.at("Tcrit / K"), pc_Pa = spec.at("pcrit / Pa"), acentric = spec.at("acentric");
Eigen::ArrayXXd kmat(0, 0);
if (spec.contains("kmat")){
- kmat = build_square_matrix(spec["kmat"]);
+ kmat = build_square_matrix(spec.at("kmat"));
}
return canonical_PR(Tc_K, pc_Pa, acentric, kmat);
}
@@ -59,7 +62,7 @@ namespace teqp {
std::valarray<double> Tc_K = spec.at("Tcrit / K"), pc_Pa = spec.at("pcrit / Pa"), acentric = spec.at("acentric");
Eigen::ArrayXXd kmat(0, 0);
if (spec.contains("kmat")){
- kmat = build_square_matrix(spec["kmat"]);
+ kmat = build_square_matrix(spec.at("kmat"));
}
return canonical_SRK(Tc_K, pc_Pa, acentric, kmat);
}
diff --git a/src/tests/catch_test_cubics.cxx b/src/tests/catch_test_cubics.cxx
index 4de15b4..1fb237d 100644
--- a/src/tests/catch_test_cubics.cxx
+++ b/src/tests/catch_test_cubics.cxx
@@ -9,6 +9,7 @@ using Catch::Approx;
#include "teqp/models/cubics.hpp"
#include "teqp/derivs.hpp"
#include "teqp/algorithms/VLE.hpp"
+#include "teqp/cpp/teqpcpp.hpp"
#include <boost/numeric/odeint/stepper/euler.hpp>
#include <boost/numeric/odeint/stepper/runge_kutta_cash_karp54.hpp>
@@ -431,3 +432,54 @@ TEST_CASE("Check manual integration of subcritical VLE isobar for binary mixture
std::ofstream file("isoP.json"); file << J;
}
}
+
+TEST_CASE("Bad kmat options", "[PRkmat]"){
+ SECTION("null; ok"){
+ auto j = nlohmann::json::parse(R"({
+ "kind": "PR",
+ "model": {
+ "Tcrit / K": [190],
+ "pcrit / Pa": [3.5e6],
+ "acentric": [0.11],
+ "kmat": null
+ }
+ })");
+ CHECK_NOTHROW(teqp::cppinterface::make_model(j));
+ }
+ SECTION("empty; ok"){
+ auto j = nlohmann::json::parse(R"({
+ "kind": "PR",
+ "model": {
+ "Tcrit / K": [190],
+ "pcrit / Pa": [3.5e6],
+ "acentric": [0.11],
+ "kmat": []
+ }
+ })");
+ CHECK_NOTHROW(teqp::cppinterface::make_model(j));
+ }
+ SECTION("empty for two components; ok"){
+ auto j = nlohmann::json::parse(R"({
+ "kind": "PR",
+ "model": {
+ "Tcrit / K": [190,200],
+ "pcrit / Pa": [3.5e6,4e6],
+ "acentric": [0.11,0.2],
+ "kmat": []
+ }
+ })");
+ CHECK_NOTHROW(teqp::cppinterface::make_model(j));
+ }
+ SECTION("wrong size for two components; fail"){
+ auto j = nlohmann::json::parse(R"({
+ "kind": "PR",
+ "model": {
+ "Tcrit / K": [190,200],
+ "pcrit / Pa": [3.5e6,4e6],
+ "acentric": [0.11,0.2],
+ "kmat": [0.001]
+ }
+ })");
+ CHECK_THROWS(teqp::cppinterface::make_model(j));
+ }
+}
--
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