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# 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 <http://www.gnu.org/licenses/>
context("Evaluations according to 2015 NAFTA guidance")
test_that("Data for more than one compound are rejected",
expect_error(nafta(FOCUS_2006_D, cores = 1)))
test_that("Test data from Appendix B are correctly evaluated", {
expect_message(res <- nafta(NAFTA_SOP_Appendix_B, "aerobic aquatic", cores = 1))
# From Figure D.1
dtx_sop <- matrix(c(2.74, 1.37, 2.17, 9.1, 28.5, 39.9), nrow = 3, ncol = 2)
expect_equivalent(signif(res$distimes[, 1:2], 3), dtx_sop)
C0_sop <- c(SFO = 51.2, IORE = 51.7, DFOP = 51.7)
C0_mkin <- sapply(res$parameters, function(x) x["parent_0", "Estimate"])
expect_equivalent(C0_mkin, C0_sop, scale = 1, tolerance = 0.1)
expect_equal(signif(res$S_c, 3), 26.9)
expect_equal(signif(res$S[["SFO"]], 3), 174)
expect_equal(signif(res$t_rep, 3), 8.57)
expect_known_output(print(res), "NAFTA_SOP_Appendix_B.txt")
plot_nafta <- function() plot(res)
if(requireNamespace("vdiffr", quietly = TRUE)) {
vdiffr::expect_doppelganger("NAFTA SOP Appendix B", plot_nafta)
}
})
test_that("Test data from Appendix D are correctly evaluated", {
res <- nafta(NAFTA_SOP_Appendix_D, "MRID 555555",
cores = 1, quiet = TRUE)
# From Figure D.1
dtx_sop <- matrix(c(407, 541, 429, 1352, 5192066, 2383), nrow = 3, ncol = 2)
expect_equivalent(round(res$distimes[, 1:2]), dtx_sop, tolerance = 0.00001)
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)
expect_known_output(print(res), "NAFTA_SOP_Appendix_D.txt")
plot_nafta <- function() plot(res)
if(requireNamespace("vdiffr", quietly = TRUE)) {
vdiffr::expect_doppelganger("Plot NAFTA analysis", plot_nafta)
}
})
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