Tests before releasev1.1.1

5 files changed, 3906 insertions, 132 deletions

diff --git a/test.log b/test.log
index 4e634f93..55a56153 100644
--- a/test.log
+++ b/test.log
@@ -3,19 +3,19 @@ Loading required package: parallel
 ℹ Testing mkin
 ✔ | F W S  OK | Context
 ✔ |         5 | AIC calculation
-✔ |         5 | Analytical solutions for coupled models [2.9s]
+✔ |         5 | Analytical solutions for coupled models [3.2s]
 ✔ |         5 | Calculation of Akaike weights
 ✔ |         3 | Export dataset for reading into CAKE
-✔ |        12 | Confidence intervals and p-values [0.9s]
-✔ |     1  12 | Dimethenamid data from 2018 [32.4s]
+✔ |        12 | Confidence intervals and p-values [1.0s]
+✔ |     1  12 | Dimethenamid data from 2018 [32.1s]
 ────────────────────────────────────────────────────────────────────────────────
 Skip (test_dmta.R:98:3): Different backends get consistent results for SFO-SFO3+, dimethenamid data
 Reason: Fitting this ODE model with saemix takes about 15 minutes on my system
 ────────────────────────────────────────────────────────────────────────────────
-✔ |        14 | Error model fitting [6.6s]
+✔ |        14 | Error model fitting [4.8s]
 ✔ |         5 | Time step normalisation
-✔ |         4 | Calculation of FOCUS chi2 error levels [0.5s]
-✔ |        14 | Results for FOCUS D established in expertise for UBA (Ranke 2014) [0.7s]
+✔ |         4 | Calculation of FOCUS chi2 error levels [0.6s]
+✔ |        14 | Results for FOCUS D established in expertise for UBA (Ranke 2014) [0.8s]
 ✔ |         4 | Test fitting the decline of metabolites from their maximum [0.3s]
 ✔ |         1 | Fitting the logistic model [0.2s]
 ✔ |     1  12 | Nonlinear mixed-effects models [0.2s]
@@ -24,28 +24,45 @@ Skip (test_mixed.R:68:3): saemix results are reproducible for biphasic fits
 Reason: Fitting with saemix takes around 10 minutes when using deSolve
 ────────────────────────────────────────────────────────────────────────────────
 ✔ |         3 | Test dataset classes mkinds and mkindsg
-✔ |        10 | Special cases of mkinfit calls [0.3s]
-✔ |         3 | mkinfit features [0.6s]
+✔ |        10 | Special cases of mkinfit calls [0.4s]
+✔ |         3 | mkinfit features [0.7s]
 ✔ |         8 | mkinmod model generation and printing [0.2s]
-✔ |         3 | Model predictions with mkinpredict [0.3s]
-✔ |        16 | Evaluations according to 2015 NAFTA guidance [1.3s]
-✔ |         9 | Nonlinear mixed-effects models with nlme [7.9s]
-✔ |        16 | Plotting [10.2s]
+✔ |         3 | Model predictions with mkinpredict [0.4s]
+✔ |        16 | Evaluations according to 2015 NAFTA guidance [1.5s]
+✔ |         9 | Nonlinear mixed-effects models with nlme [8.1s]
+✖ | 2      14 | Plotting [10.5s]
+────────────────────────────────────────────────────────────────────────────────
+Failure (test_plot.R:56:3): Plotting mkinfit, mmkin and mixed model objects is reproducible
+Snapshot of `testcase` to 'plot/mixed-model-fit-for-nlme-object.svg' has changed
+Run `testthat::snapshot_review('plot/')` to review changes
+Backtrace:
+ 1. vdiffr::expect_doppelganger(...)
+      at test_plot.R:56:2
+ 3. testthat::expect_snapshot_file(...)
+
+Failure (test_plot.R:64:3): Plotting mkinfit, mmkin and mixed model objects is reproducible
+Snapshot of `testcase` to 'plot/mixed-model-fit-for-saem-object-with-mkin-transformations.svg' has changed
+Run `testthat::snapshot_review('plot/')` to review changes
+Backtrace:
+ 1. vdiffr::expect_doppelganger(...)
+      at test_plot.R:64:2
+ 3. testthat::expect_snapshot_file(...)
+────────────────────────────────────────────────────────────────────────────────
 ✔ |         4 | Residuals extracted from mkinfit models
-✔ |        25 | saemix parent models [157.4s]
+✔ |        25 | saemix parent models [171.7s]
 ✔ |         2 | Complex test case from Schaefer et al. (2007) Piacenza paper [1.3s]
-✔ |         7 | Fitting the SFORB model [3.2s]
+✔ |         7 | Fitting the SFORB model [3.6s]
 ✔ |         1 | Summaries of old mkinfit objects
 ✔ |         4 | Summary [0.1s]
-✔ |         4 | Results for synthetic data established in expertise for UBA (Ranke 2014) [1.9s]
-✔ |         9 | Hypothesis tests [6.6s]
-✔ |         4 | Calculation of maximum time weighted average concentrations (TWAs) [1.8s]
+✔ |         4 | Results for synthetic data established in expertise for UBA (Ranke 2014) [2.1s]
+✔ |         9 | Hypothesis tests [7.7s]
+✔ |         4 | Calculation of maximum time weighted average concentrations (TWAs) [2.3s]
 
 ══ Results ═════════════════════════════════════════════════════════════════════
-Duration: 238.2 s
+Duration: 254.3 s
 
 ── Skipped tests  ──────────────────────────────────────────────────────────────
 • Fitting this ODE model with saemix takes about 15 minutes on my system (1)
 • Fitting with saemix takes around 10 minutes when using deSolve (1)
 
-[ FAIL 0 | WARN 0 | SKIP 2 | PASS 224 ]
+[ FAIL 2 | WARN 0 | SKIP 2 | PASS 222 ]
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diff --git a/tests/testthat/setup_script.R b/tests/testthat/setup_script.R
index 8ffe0b9d..62cdf78e 100644
--- a/tests/testthat/setup_script.R
+++ b/tests/testthat/setup_script.R
@@ -1,7 +1,7 @@
 require(mkin)
 require(testthat)
 
-# Per default (on my box where I set NOT_CRAN) use all cores minus one
+# Per default (on my box where I set NOT_CRAN in .Rprofile) use all cores minus one
 if (identical(Sys.getenv("NOT_CRAN"), "true")) {
   n_cores <- parallel::detectCores() - 1
 } else {
diff --git a/vignettes/web_only/benchmarks.R b/vignettes/web_only/benchmarks.R
deleted file mode 100644
index c9ba5be3..00000000
--- a/vignettes/web_only/benchmarks.R
+++ /dev/null
@@ -1,112 +0,0 @@
-## ---- include = FALSE---------------------------------------------------------
-library(knitr)
-opts_chunk$set(tidy = FALSE, cache = FALSE)
-library("mkin")
-
-## ----include = FALSE----------------------------------------------------------
-cpu_model <- benchmarkme::get_cpu()$model_name
-# Abbreviate CPU identifiers
-cpu_model <- gsub("AMD ", "", cpu_model)
-cpu_model <- gsub("Intel\\(R\\) Core\\(TM\\) ", "", cpu_model)
-cpu_model <- gsub(" Eight-Core Processor", "", cpu_model)
-cpu_model <- gsub(" CPU @ 2.50GHz", "", cpu_model)
-
-operating_system <- Sys.info()[["sysname"]]
-mkin_version <- as.character(packageVersion("mkin"))
-R_version <- paste0(R.version$major, ".", R.version$minor)
-system_string <- paste0(operating_system, ", ", cpu_model, ", mkin ", mkin_version, ", R ", R_version)
-
-benchmark_path = normalizePath("~/git/mkin/vignettes/web_only/mkin_benchmarks.rda")
-load(benchmark_path)
-
-# Used for reformatting the data on 2022-06-30
-# mkin_benchmarks[, "R"] <- NA
-# mkin_benchmarks <- mkin_benchmarks[c(2, 1, 15, 3, 4:14)]
-# mkin_benchmarks[, "CPU"] <- gsub("AMD.*", "Ryzen 7 1700", mkin_benchmarks[, "CPU"])
-# mkin_benchmarks[, "CPU"] <- gsub("Intel.*", "i7-4710MQ", mkin_benchmarks[, "CPU"])
-# rownames(mkin_benchmarks) <- gsub("AMD Ryzen 7 1700 Eight-Core Processor", "Ryzen 7 1700", rownames(mkin_benchmarks))
-# rownames(mkin_benchmarks) <- gsub("Intel\\(R\\) Core\\(TM\\) i7-4710MQ CPU @ 2.50GHz", "i7-4710MQ", rownames(mkin_benchmarks))
-# rownames(mkin_benchmarks) <- gsub(" version", "", rownames(mkin_benchmarks))
-
-mkin_benchmarks[system_string, c("CPU", "OS", "mkin", "R")] <-
-  c(cpu_model, operating_system, mkin_version, R_version)
-
-if (mkin_version > "0.9.48.1") {
-  mmkin_bench <- function(models, datasets, error_model = "const") {
-    mmkin(models, datasets, error_model = error_model, cores = 1, quiet = TRUE)
-  }
-} else {
-  mmkin_bench <- function(models, datasets, error_model = NULL) {
-    mmkin(models, datasets, reweight.method = error_model, cores = 1, quiet = TRUE)
-  }
-}
-
-## ----parent_only, warning = FALSE---------------------------------------------
-FOCUS_C <- FOCUS_2006_C
-FOCUS_D <- subset(FOCUS_2006_D, value != 0)
-parent_datasets <- list(FOCUS_C, FOCUS_D)
-
-t1 <- system.time(mmkin_bench(c("SFO", "FOMC", "DFOP", "HS"), parent_datasets))[["elapsed"]]
-t2 <- system.time(mmkin_bench(c("SFO", "FOMC", "DFOP", "HS"), parent_datasets,
-    error_model = "tc"))[["elapsed"]]
-
-## ----one_metabolite, message = FALSE------------------------------------------
-SFO_SFO <- mkinmod(
-  parent = mkinsub("SFO", "m1"),
-  m1 = mkinsub("SFO"))
-FOMC_SFO <- mkinmod(
-  parent = mkinsub("FOMC", "m1"),
-  m1 = mkinsub("SFO"))
-DFOP_SFO <- mkinmod(
-  parent = mkinsub("FOMC", "m1"),
-  m1 = mkinsub("SFO"))
-t3 <- system.time(mmkin_bench(list(SFO_SFO, FOMC_SFO, DFOP_SFO), list(FOCUS_D)))[["elapsed"]]
-t4 <- system.time(mmkin_bench(list(SFO_SFO, FOMC_SFO, DFOP_SFO), list(FOCUS_D),
-    error_model = "tc"))[["elapsed"]]
-t5 <- system.time(mmkin_bench(list(SFO_SFO, FOMC_SFO, DFOP_SFO), list(FOCUS_D),
-    error_model = "obs"))[["elapsed"]]
-
-## ----two_metabolites, message = FALSE-----------------------------------------
-m_synth_SFO_lin <- mkinmod(parent = mkinsub("SFO", "M1"),
-                           M1 = mkinsub("SFO", "M2"),
-                           M2 = mkinsub("SFO"),
-                           use_of_ff = "max", quiet = TRUE)
-
-m_synth_DFOP_par <- mkinmod(parent = mkinsub("DFOP", c("M1", "M2")),
-                           M1 = mkinsub("SFO"),
-                           M2 = mkinsub("SFO"),
-                           use_of_ff = "max", quiet = TRUE)
-
-SFO_lin_a <- synthetic_data_for_UBA_2014[[1]]$data
-
-DFOP_par_c <- synthetic_data_for_UBA_2014[[12]]$data
-
-t6 <- system.time(mmkin_bench(list(m_synth_SFO_lin), list(SFO_lin_a)))[["elapsed"]]
-t7 <- system.time(mmkin_bench(list(m_synth_DFOP_par), list(DFOP_par_c)))[["elapsed"]]
-
-t8 <- system.time(mmkin_bench(list(m_synth_SFO_lin), list(SFO_lin_a),
-    error_model = "tc"))[["elapsed"]]
-t9 <- system.time(mmkin_bench(list(m_synth_DFOP_par), list(DFOP_par_c),
-    error_model = "tc"))[["elapsed"]]
-
-t10 <- system.time(mmkin_bench(list(m_synth_SFO_lin), list(SFO_lin_a),
-    error_model = "obs"))[["elapsed"]]
-t11 <- system.time(mmkin_bench(list(m_synth_DFOP_par), list(DFOP_par_c),
-    error_model = "obs"))[["elapsed"]]
-
-## ----results------------------------------------------------------------------
-mkin_benchmarks[system_string, paste0("t", 1:11)] <-
-  c(t1, t2, t3, t4, t5, t6, t7, t8, t9, t10, t11)
-save(mkin_benchmarks, file = benchmark_path)
-# Hide rownames from kable for results section
-rownames(mkin_benchmarks) <- NULL
-
-## ---- echo = FALSE------------------------------------------------------------
-kable(mkin_benchmarks[, c(1:4, 5:6)])
-
-## ---- echo = FALSE------------------------------------------------------------
-kable(mkin_benchmarks[, c(1:4, 7:9)])
-
-## ---- echo = FALSE------------------------------------------------------------
-kable(mkin_benchmarks[, c(1:4, 10:15)])
-