From 52650406afd48336ec6ce98d5a983b5b1be81ecb Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Thu, 8 Apr 2021 10:44:37 -0400
Subject: [PATCH] Allow iteration limit to be set, rename method
See #2
---
include/teqp/algorithms/VLE.hpp | 7 ++++---
src/tests/catch_tests.cxx | 2 +-
2 files changed, 5 insertions(+), 4 deletions(-)
diff --git a/include/teqp/algorithms/VLE.hpp b/include/teqp/algorithms/VLE.hpp
index 2514d7d..9035824 100644
--- a/include/teqp/algorithms/VLE.hpp
+++ b/include/teqp/algorithms/VLE.hpp
@@ -63,11 +63,11 @@ public:
};
template<typename Residual, typename Scalar>
-auto do_pure_VLE(Residual &resid, Scalar T, Scalar rhoL, Scalar rhoV) {
+auto do_pure_VLE_T(Residual &resid, Scalar T, Scalar rhoL, Scalar rhoV, int maxiter) {
auto rhovec = (Eigen::ArrayXd(2) << rhoL, rhoV).finished();
auto r0 = resid.call(rhovec);
auto J = resid.Jacobian(rhovec);
- for (int iter = 0; iter < 100; ++iter){
+ for (int iter = 0; iter < maxiter; ++iter){
if (iter > 0) {
r0 = resid.call(rhovec);
J = resid.Jacobian(rhovec);
@@ -76,11 +76,12 @@ auto do_pure_VLE(Residual &resid, Scalar T, Scalar rhoL, Scalar rhoV) {
auto rhovecnew = (rhovec + v).eval();
// If the solution has stopped improving, stop. The change in rhovec is equal to v in infinite precision, but
- // not when finite precision is involved, so use the minimum non-denormal float as the determination of whether
+ // not when finite precision is involved, use the minimum non-denormal float as the determination of whether
// the values are done changing
if (((rhovecnew - rhovec).cwiseAbs() < std::numeric_limits<Scalar>::min()).all()) {
break;
}
rhovec += v;
}
+ return std::make_tuple(rhovec[0], rhovec[1]);
}
\ No newline at end of file
diff --git a/src/tests/catch_tests.cxx b/src/tests/catch_tests.cxx
index e6999ab..ee9b009 100644
--- a/src/tests/catch_tests.cxx
+++ b/src/tests/catch_tests.cxx
@@ -243,5 +243,5 @@ TEST_CASE("Test pure VLE", "") {
auto r1 = resid.call(rhovec1);
CHECK((r0.cwiseAbs() > r1.cwiseAbs()).eval().all());
- do_pure_VLE(resid, T, 22834.056386882046, 1025.106554560764);
+ do_pure_VLE_T(resid, T, 22834.056386882046, 1025.106554560764, 20);
}
\ No newline at end of file
--
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