From 6eb7248f5dfab0c7a674319713af2be443d6ff73 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Wed, 10 Aug 2022 13:29:24 -0400
Subject: [PATCH] Pure endpoint polishing is opt-in, not opt-out for critical
curves
---
include/teqp/algorithms/critical_tracing.hpp | 2 +-
src/tests/catch_test_ammonia_water.cxx | 7 ++++---
src/tests/catch_tests.cxx | 1 +
3 files changed, 6 insertions(+), 4 deletions(-)
diff --git a/include/teqp/algorithms/critical_tracing.hpp b/include/teqp/algorithms/critical_tracing.hpp
index e776d55..5825aa5 100644
--- a/include/teqp/algorithms/critical_tracing.hpp
+++ b/include/teqp/algorithms/critical_tracing.hpp
@@ -34,7 +34,7 @@ struct TCABOptions {
double stability_rel_drho = 0.001; ///< The relative size of the step (relative to the sum of the molar concentration vector) to be used when taking the step in the direction of \f$\sigma_1\f$ when assessing local stability
int verbosity = 0; ///< The greater the verbosity, the more output you will get, especially about polishing failures
bool polish_exception_on_fail = false; ///< If true, when polishing fails, throw an exception, otherwise, terminate tracing
- bool pure_endpoint_polish = true; ///< If true, if the last step crossed into negative concentrations, try to interpolate to find the pure fluid endpoint hiding in the data
+ bool pure_endpoint_polish = false; ///< If true, if the last step crossed into negative concentrations, try to interpolate to find the pure fluid endpoint hiding in the data
};
template<typename Model, typename Scalar = double, typename VecType = Eigen::ArrayXd>
diff --git a/src/tests/catch_test_ammonia_water.cxx b/src/tests/catch_test_ammonia_water.cxx
index 26a35a5..56fd8e3 100644
--- a/src/tests/catch_test_ammonia_water.cxx
+++ b/src/tests/catch_test_ammonia_water.cxx
@@ -9,7 +9,7 @@ using Catch::Approx;
using namespace teqp;
-TEST_CASE("Trace critical curve w/ Tillner-Roth", "[NHfty3H2O]") {
+TEST_CASE("Trace critical curve w/ Tillner-Roth", "[NH3H2O]") {
auto model = AmmoniaWaterTillnerRoth();
auto z = (Eigen::ArrayXd(2) << 0.7, 0.3).finished();
auto Ar01 = teqp::TDXDerivatives<decltype(model)>::get_Ar01(model, 300, 300, z);
@@ -20,7 +20,8 @@ TEST_CASE("Trace critical curve w/ Tillner-Roth", "[NHfty3H2O]") {
auto pig0 = rhovec0.sum() * model.R(rhovec0/rhovec0.sum())*T0;
REQUIRE(prc0 + pig0 == Approx(11.33e6).margin(0.01e6));
- TCABOptions opt; opt.polish = true; opt.integration_order = 1; opt.init_dt = 100;
+ TCABOptions opt; opt.polish = true; opt.integration_order = 1; opt.init_dt = 100;
+ opt.pure_endpoint_polish = false; // Doesn't work for pure water
CriticalTracing<decltype(model)>::trace_critical_arclength_binary(model, T0, rhovec0, "TillnerRoth_crit.csv", opt);
}
@@ -62,6 +63,6 @@ TEST_CASE("Bell et al. REFPROP 10", "[NH3H2O]") {
auto pig0 = rhovec0.sum() * mutant.R(rhovec0 / rhovec0.sum()) * T0;
TCABOptions opt; opt.polish = true; opt.integration_order = 1; opt.init_dt = 100; opt.verbosity = 1000;
-
+ opt.pure_endpoint_polish = false; // Doesn't work for pure water
CriticalTracing<decltype(mutant)>::trace_critical_arclength_binary(mutant, T0, rhovec0, "BellREFPROP10_NH3.csv", opt);
}
\ No newline at end of file
diff --git a/src/tests/catch_tests.cxx b/src/tests/catch_tests.cxx
index 672b486..e842649 100644
--- a/src/tests/catch_tests.cxx
+++ b/src/tests/catch_tests.cxx
@@ -265,6 +265,7 @@ TEST_CASE("Trace critical locus for vdW", "[vdW][crit]")
using ct = CriticalTracing<decltype(vdW), double, Eigen::ArrayXd>;
TCABOptions opt;
opt.polish = true;
+ opt.pure_endpoint_polish = true;
auto trace = ct::trace_critical_arclength_binary(vdW, T0, rhovec0, filename, opt);
auto tic1 = std::chrono::steady_clock::now();
double max_splus = 0;
--
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