Further formatting improvement of benchmark vignette

Also, use .rmd extension instead of .Rmd for vignettes.

1 files changed, 141 insertions, 0 deletions

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+---
+title: "Performance benefit by using compiled model definitions in mkin"
+author: "Johannes Ranke"
+output:
+  html_document:
+    toc: true
+    toc_float: true
+    code_folding: show
+    fig_retina: null
+date: "`r Sys.Date()`"
+vignette: >
+  %\VignetteEngine{knitr::rmarkdown}
+  %\VignetteEncoding{UTF-8}
+---
+
+```{r, include = FALSE}
+library(knitr)
+opts_chunk$set(tidy = FALSE, cache = FALSE)
+```
+
+## How to benefit from compiled models
+
+When using an mkin version equal to or greater than 0.9-36 and a C compiler is
+available, you will see a message that the model is being compiled from
+autogenerated C code when defining a model using mkinmod. Starting from
+version 0.9.49.9, the `mkinmod()` function checks for presence of a compiler
+using
+
+```{r check_gcc, eval = FALSE}
+pkgbuild::has_compiler()
+```
+
+In previous versions, it used `Sys.which("gcc")` for this check.
+
+On Linux, you need to have the essential build tools like make and gcc or clang
+installed. On Debian based linux distributions, these will be pulled in by installing
+the build-essential package.
+
+On MacOS, which I do not use personally, I have had reports that a compiler is
+available by default.
+
+On Windows, you need to install Rtools and have the path to its bin directory
+in your PATH variable. You do not need to modify the PATH variable when
+installing Rtools. Instead, I would recommend to put the line
+
+```{r Rprofile, eval = FALSE}
+Sys.setenv(PATH = paste("C:/Rtools/bin", Sys.getenv("PATH"), sep=";"))
+```
+into your .Rprofile startup file. This is just a text file with some R
+code that is executed when your R session starts. It has to be named .Rprofile
+and has to be located in your home directory, which will generally be your
+Documents folder. You can check the location of the home directory used by R by
+issuing
+
+```{r HOME, eval = FALSE}
+Sys.getenv("HOME")
+```
+
+## Comparison with other solution methods
+
+First, we build a simple degradation model for a parent compound with one metabolite,
+and we remove zero values from the dataset.
+
+```{r create_SFO_SFO}
+library("mkin", quietly = TRUE)
+SFO_SFO <- mkinmod(
+  parent = mkinsub("SFO", "m1"),
+  m1 = mkinsub("SFO"))
+FOCUS_D <- subset(FOCUS_2006_D, value != 0)
+```
+
+We can compare the performance of the Eigenvalue based solution against the
+compiled version and the R implementation of the differential equations using
+the benchmark package. In the output of below code, the warnings about zero
+being removed from the FOCUS D dataset are suppressed. Since mkin version
+0.9.49.11, an analytical solution is also implemented, which is included
+in the tests below.
+
+```{r benchmark_SFO_SFO, fig.height = 3, message = FALSE, warning = FALSE}
+if (require(rbenchmark)) {
+  b.1 <- benchmark(
+    "deSolve, not compiled" = mkinfit(SFO_SFO, FOCUS_D,
+       solution_type = "deSolve",
+       use_compiled = FALSE, quiet = TRUE),
+    "Eigenvalue based" = mkinfit(SFO_SFO, FOCUS_D,
+       solution_type = "eigen", quiet = TRUE),
+    "deSolve, compiled" = mkinfit(SFO_SFO, FOCUS_D,
+       solution_type = "deSolve", quiet = TRUE),
+    "analytical" = mkinfit(SFO_SFO, FOCUS_D,
+       solution_type = "analytical",
+       use_compiled = FALSE, quiet = TRUE),
+    replications = 1, order = "relative",
+    columns = c("test", "replications", "relative", "elapsed"))
+  print(b.1)
+} else {
+  print("R package rbenchmark is not available")
+}
+```
+
+We see that using the compiled model is by more than a factor of 10 faster
+than using deSolve without compiled code.
+
+## Model without analytical solution
+
+This evaluation is also taken from the example section of mkinfit. No analytical
+solution is available for this system, and now Eigenvalue based solution
+is possible, so only deSolve using with or without compiled code is
+available.
+
+```{r benchmark_FOMC_SFO, fig.height = 3, warning = FALSE}
+if (require(rbenchmark)) {
+  FOMC_SFO <- mkinmod(
+    parent = mkinsub("FOMC", "m1"),
+    m1 = mkinsub( "SFO"))
+
+  b.2 <- benchmark(
+    "deSolve, not compiled" = mkinfit(FOMC_SFO, FOCUS_D,
+                                      use_compiled = FALSE, quiet = TRUE),
+    "deSolve, compiled" = mkinfit(FOMC_SFO, FOCUS_D, quiet = TRUE),
+    replications = 1, order = "relative",
+    columns = c("test", "replications", "relative", "elapsed"))
+  print(b.2)
+  factor_FOMC_SFO <- round(b.2["1", "relative"])
+} else {
+  factor_FOMC_SFO <- NA
+  print("R package benchmark is not available")
+}
+```
+
+Here we get a performance benefit of a factor of
+`r factor_FOMC_SFO`
+using the version of the differential equation model compiled from C code!
+
+This vignette was built with mkin `r utils::packageVersion("mkin")` on
+
+```{r sessionInfo, echo = FALSE}
+cat(utils::capture.output(utils::sessionInfo())[1:3], sep = "\n")
+if(!inherits(try(cpuinfo <- readLines("/proc/cpuinfo")), "try-error")) {
+  cat(gsub("model name\t: ", "CPU model: ", cpuinfo[grep("model name", cpuinfo)[1]]))
+}
+```