From dd6c4a8f895fd470345e7ae773299daaa4de7aef Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Fri, 22 Feb 2019 20:51:13 +0100 Subject: Implement the NAFTA evaluation scheme --- tests/testthat/test_nafta.R | 41 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 tests/testthat/test_nafta.R (limited to 'tests/testthat') diff --git a/tests/testthat/test_nafta.R b/tests/testthat/test_nafta.R new file mode 100644 index 00000000..7d650ad8 --- /dev/null +++ b/tests/testthat/test_nafta.R @@ -0,0 +1,41 @@ +# Copyright (C) 2019 Johannes Ranke +# Contact: jranke@uni-bremen.de + +# This file is part of the R package mkin + +# mkin is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. + +# This program is distributed in the hope that it will be useful, but WITHOUT +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. + +# You should have received a copy of the GNU General Public License along with +# this program. If not, see + +library(testthat) +library(mkin) + +context("Evaluations according to the NAFTA guidance from 2015") + +test_that("Data for more than one compound are rejected", + expect_error(nafta(FOCUS_2006_D))) + +test_that("Test data from Appendix D are correctly evaluated", { + expect_message(res <- nafta(MRID_555555, "MRID 555555")) + + # From Figure D.1 + dtx_sop <- matrix(c(407, 541, 429, 1352, 5192066, 2383), nrow = 3, ncol = 2) + expect_equivalent(res$distimes[, 1:2], dtx_sop, tolerance = 1, + scale = 1) + C0_sop <- c(SFO = 83.8, IORE = 96.9, DFOP = 97.6) + C0_mkin <- sapply(res$parameters, function(x) x["parent_0", "Estimate"]) + expect_equivalent(C0_mkin, C0_sop, scale = 1, tolerance = 0.1) + + expect_equal(round(res$S_c), 717) + expect_equal(signif(res$S[["SFO"]], 3), 1.38e+3) + expect_equal(round(res$t_rep), 841) +}) -- cgit v1.2.1