From 67d032fb345f8e0afc7628d7525da5b7f0a98f79 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Mon, 8 Jul 2019 16:30:55 +0200 Subject: Support summarizing older fits generated with mkin < 0.9.49.5 --- NEWS.md | 4 +++- R/mkinfit.R | 18 ++++++++++-------- inst/testdata/fit_old_FOCUS_D.rda | Bin 0 -> 21174 bytes test.log | 15 ++++++++------- tests/testthat/FOCUS_2006_D.csf | 2 +- tests/testthat/test_summary_old_objects.R | 29 +++++++++++++++++++++++++++++ 6 files changed, 51 insertions(+), 17 deletions(-) create mode 100644 inst/testdata/fit_old_FOCUS_D.rda create mode 100644 tests/testthat/test_summary_old_objects.R diff --git a/NEWS.md b/NEWS.md index d517f0e4..949776ca 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,9 +1,11 @@ -# mkin 0.9.49.6 (2019-07-05) +# mkin 0.9.49.6 (2019-07-08) - Update README and the introductory vignette - Report 'OLS' as error_model_algorithm in the summary in the case that the default error_model ('const') is used +- Support summarizing 'mkinfit' objects generated with versions < 0.9.49.5 + # mkin 0.9.49.5 (2019-07-04) - Several algorithms for minimization of the negative log-likelihood for non-constant error models (two-component and variance by variable). In the case the error model is constant variance, least squares is used as this is more stable. The default algorithm 'd_3' tries direct minimization and a three-step procedure, and returns the model with the highest likelihood. diff --git a/R/mkinfit.R b/R/mkinfit.R index 6606ec7a..c14c1cea 100644 --- a/R/mkinfit.R +++ b/R/mkinfit.R @@ -803,14 +803,16 @@ print.summary.mkinfit <- function(x, digits = max(3, getOption("digits") - 3), . cat("\nFitted using", x$calls, "model solutions performed in", x$time[["elapsed"]], "s\n") - cat("\nError model: ") - cat(switch(x$err_mod, - const = "Constant variance", - obs = "Variance unique to each observed variable", - tc = "Two-component variance function"), "\n") - - cat("\nError model algorithm:", x$error_model_algorithm, "\n") - if (!is.null(x$d_3_message)) cat(x$d_3_message, "\n") + if (!is.null(x$err_mod)) { + cat("\nError model: ") + cat(switch(x$err_mod, + const = "Constant variance", + obs = "Variance unique to each observed variable", + tc = "Two-component variance function"), "\n") + + cat("\nError model algorithm:", x$error_model_algorithm, "\n") + if (!is.null(x$d_3_message)) cat(x$d_3_message, "\n") + } cat("\nStarting values for parameters to be optimised:\n") print(x$start) diff --git a/inst/testdata/fit_old_FOCUS_D.rda b/inst/testdata/fit_old_FOCUS_D.rda new file mode 100644 index 00000000..b60faa96 Binary files /dev/null and b/inst/testdata/fit_old_FOCUS_D.rda differ diff --git a/test.log b/test.log index cf24608c..361359cf 100644 --- a/test.log +++ b/test.log @@ -2,7 +2,7 @@ Loading mkin Testing mkin ✔ | OK F W S | Context ⠏ | 0 | Export dataset for reading into CAKE ✔ | 1 | Export dataset for reading into CAKE - ⠏ | 0 | Error model fitting ⠋ | 1 | Error model fitting ⠹ | 3 | Error model fitting ⠸ | 4 | Error model fitting ⠼ | 5 | Error model fitting ⠴ | 6 | Error model fitting ⠧ | 8 | Error model fitting ⠏ | 10 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 11 | Error model fitting ⠹ | 13 | Error model fitting ⠸ | 14 | Error model fitting ⠼ | 15 | Error model fitting ⠴ | 16 | Error model fitting ⠦ | 17 | Error model fitting ⠧ | 18 | Error model fitting ⠇ | 19 | Error model fitting ⠏ | 20 | Error model fitting ✔ | 20 | Error model fitting [415.0 s] + ⠏ | 0 | Error model fitting ⠋ | 1 | Error model fitting ⠹ | 3 | Error model fitting ⠸ | 4 | Error model fitting ⠼ | 5 | Error model fitting ⠴ | 6 | Error model fitting ⠧ | 8 | Error model fitting ⠏ | 10 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 10 1 | Error model fitting ⠋ | 11 | Error model fitting ⠹ | 13 | Error model fitting ⠸ | 14 | Error model fitting ⠼ | 15 | Error model fitting ⠴ | 16 | Error model fitting ⠦ | 17 | Error model fitting ⠧ | 18 | Error model fitting ⠇ | 19 | Error model fitting ⠏ | 20 | Error model fitting ✔ | 20 | Error model fitting [413.8 s] ⠏ | 0 | Calculation of FOCUS chi2 error levels ⠋ | 1 | Calculation of FOCUS chi2 error levels ⠹ | 3 | Calculation of FOCUS chi2 error levels ⠼ | 5 | Calculation of FOCUS chi2 error levels ✔ | 5 | Calculation of FOCUS chi2 error levels [3.5 s] ⠏ | 0 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠋ | 1 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠙ | 2 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠸ | 4 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠇ | 9 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ✔ | 13 | Results for FOCUS D established in expertise for UBA (Ranke 2014) [3.7 s] ⠏ | 0 | Test fitting the decline of metabolites from their maximum ⠋ | 1 | Test fitting the decline of metabolites from their maximum ⠹ | 3 | Test fitting the decline of metabolites from their maximum ⠼ | 5 | Test fitting the decline of metabolites from their maximum ✔ | 6 | Test fitting the decline of metabolites from their maximum [0.9 s] @@ -11,19 +11,20 @@ Testing mkin ⠏ | 0 | Special cases of mkinfit calls ⠋ | 1 | Special cases of mkinfit calls ⠇ | 9 | Special cases of mkinfit calls ⠏ | 10 | Special cases of mkinfit calls ⠋ | 11 | Special cases of mkinfit calls ⠙ | 12 | Special cases of mkinfit calls ✔ | 12 | Special cases of mkinfit calls [2.7 s] ⠏ | 0 | mkinmod model generation and printing ⠇ | 9 | mkinmod model generation and printing ✔ | 9 | mkinmod model generation and printing [0.2 s] ⠏ | 0 | Model predictions with mkinpredict ⠋ | 1 | Model predictions with mkinpredict ✔ | 3 | Model predictions with mkinpredict [0.3 s] - ⠏ | 0 | Evaluations according to 2015 NAFTA guidance ⠙ | 2 | Evaluations according to 2015 NAFTA guidance ⠇ | 9 | Evaluations according to 2015 NAFTA guidance ⠏ | 10 | Evaluations according to 2015 NAFTA guidance ⠴ | 16 | Evaluations according to 2015 NAFTA guidance ✔ | 16 | Evaluations according to 2015 NAFTA guidance [4.1 s] - ⠏ | 0 | Fitting of parent only models ⠋ | 1 | Fitting of parent only models ⠙ | 2 | Fitting of parent only models ⠹ | 3 | Fitting of parent only models ⠸ | 4 | Fitting of parent only models ⠼ | 5 | Fitting of parent only models ⠴ | 6 | Fitting of parent only models ⠦ | 7 | Fitting of parent only models ⠧ | 8 | Fitting of parent only models ⠇ | 9 | Fitting of parent only models ⠏ | 10 | Fitting of parent only models ⠋ | 11 | Fitting of parent only models ⠙ | 12 | Fitting of parent only models ⠹ | 13 | Fitting of parent only models ⠴ | 16 | Fitting of parent only models ⠧ | 18 | Fitting of parent only models ⠏ | 20 | Fitting of parent only models ✔ | 21 | Fitting of parent only models [40.7 s] + ⠏ | 0 | Evaluations according to 2015 NAFTA guidance ⠙ | 2 | Evaluations according to 2015 NAFTA guidance ⠇ | 9 | Evaluations according to 2015 NAFTA guidance ⠏ | 10 | Evaluations according to 2015 NAFTA guidance ⠴ | 16 | Evaluations according to 2015 NAFTA guidance ✔ | 16 | Evaluations according to 2015 NAFTA guidance [4.0 s] + ⠏ | 0 | Fitting of parent only models ⠋ | 1 | Fitting of parent only models ⠙ | 2 | Fitting of parent only models ⠹ | 3 | Fitting of parent only models ⠸ | 4 | Fitting of parent only models ⠼ | 5 | Fitting of parent only models ⠴ | 6 | Fitting of parent only models ⠦ | 7 | Fitting of parent only models ⠧ | 8 | Fitting of parent only models ⠇ | 9 | Fitting of parent only models ⠏ | 10 | Fitting of parent only models ⠋ | 11 | Fitting of parent only models ⠙ | 12 | Fitting of parent only models ⠹ | 13 | Fitting of parent only models ⠴ | 16 | Fitting of parent only models ⠧ | 18 | Fitting of parent only models ⠏ | 20 | Fitting of parent only models ✔ | 21 | Fitting of parent only models [40.6 s] ⠏ | 0 | Calculation of maximum time weighted average concentrations (TWAs) ⠋ | 1 | Calculation of maximum time weighted average concentrations (TWAs) ⠙ | 2 | Calculation of maximum time weighted average concentrations (TWAs) ⠹ | 3 | Calculation of maximum time weighted average concentrations (TWAs) ⠸ | 4 | Calculation of maximum time weighted average concentrations (TWAs) ✔ | 4 | Calculation of maximum time weighted average concentrations (TWAs) [2.2 s] ⠏ | 0 | Summary ✔ | 1 | Summary ⠏ | 0 | Plotting ⠹ | 3 | Plotting ✔ | 4 | Plotting [0.3 s] ⠏ | 0 | AIC calculation ✔ | 2 | AIC calculation - ⠏ | 0 | Complex test case from Schaefer et al. (2007) Piacenza paper ⠋ | 1 | Complex test case from Schaefer et al. (2007) Piacenza paper ✔ | 2 | Complex test case from Schaefer et al. (2007) Piacenza paper [5.4 s] - ⠏ | 0 | Results for synthetic data established in expertise for UBA (Ranke 2014) ⠋ | 1 | Results for synthetic data established in expertise for UBA (Ranke 2014) ⠹ | 3 | Results for synthetic data established in expertise for UBA (Ranke 2014) ✔ | 4 | Results for synthetic data established in expertise for UBA (Ranke 2014) [7.0 s] + ⠏ | 0 | Complex test case from Schaefer et al. (2007) Piacenza paper ⠋ | 1 | Complex test case from Schaefer et al. (2007) Piacenza paper ✔ | 2 | Complex test case from Schaefer et al. (2007) Piacenza paper [5.2 s] + ⠏ | 0 | Summaries of old mkinfit objects ✔ | 1 | Summaries of old mkinfit objects + ⠏ | 0 | Results for synthetic data established in expertise for UBA (Ranke 2014) ⠋ | 1 | Results for synthetic data established in expertise for UBA (Ranke 2014) ⠹ | 3 | Results for synthetic data established in expertise for UBA (Ranke 2014) ✔ | 4 | Results for synthetic data established in expertise for UBA (Ranke 2014) [7.2 s] ══ Results ═════════════════════════════════════════════════════════════════════ -Duration: 492.4 s +Duration: 491.0 s -OK: 125 +OK: 126 Failed: 0 Warnings: 0 Skipped: 0 diff --git a/tests/testthat/FOCUS_2006_D.csf b/tests/testthat/FOCUS_2006_D.csf index 0869672b..f9233770 100644 --- a/tests/testthat/FOCUS_2006_D.csf +++ b/tests/testthat/FOCUS_2006_D.csf @@ -5,7 +5,7 @@ Description: MeasurementUnits: % AR TimeUnits: days Comments: Created using mkin::CAKE_export -Date: 2019-07-05 +Date: 2019-07-08 Optimiser: IRLS [Data] diff --git a/tests/testthat/test_summary_old_objects.R b/tests/testthat/test_summary_old_objects.R new file mode 100644 index 00000000..11e63553 --- /dev/null +++ b/tests/testthat/test_summary_old_objects.R @@ -0,0 +1,29 @@ +# 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 + +context("Summaries of old mkinfit objects") + +test_that("A fit generated with mkin 0.9.48.1 can be summarised", { + # Generated with mkin 0.9.48.1 + # SFO_SFO <- mkinmod(parent = list(type = "SFO", to = "m1"), + # m1 = list(type = "SFO"), quiet = TRUE) + # fit_old <- mkinfit(SFO_SFO, FOCUS_2006_D, quiet = TRUE) + # save(fit_old, file = "~/git/mkin/inst/testdata/fit_old_FOCUS_D.rda", version = 2 ) + load(system.file("testdata/fit_old_FOCUS_D.rda", package = "mkin")) + expect_true(length(summary(fit_old)) > 0) +}) -- cgit v1.2.1