diff options
130 files changed, 1087 insertions, 1912 deletions
diff --git a/_pkgdown.yml b/_pkgdown.yml index 2aba0ef8..5b13ba1b 100644 --- a/_pkgdown.yml +++ b/_pkgdown.yml @@ -12,12 +12,12 @@ reference: - mmkin - title: Show results desc: Functions working with mkinfit objects - contents: + contents: - plot.mkinfit - summary.mkinfit - mkinresplot - mkinparplot - - endpoints + - endpoints - mkinerrmin - title: Work with mmkin objects desc: Functions working with aggregated results @@ -62,3 +62,20 @@ reference: desc: Functions that have been superseeded contents: - mkinplot + +navbar: + title: ~ + type: default + left: + - text: Function reference + href: reference/index.html + - text: Articles + menu: + - text: Introduction to mkin + href: articles/mkin.html + - text: Example evaluation of FOCUS Example Dataset D + href: articles/FOCUS_D.html + - text: Example evaluation of FOCUS Laboratory Data L1 to L3 + href: articles/FOCUS_L.html + - text: Performance benefit by using compiled model definitions in mkin + href: articles/compiled_models.html @@ -2,9 +2,4 @@ * preparing ‘mkin’: * checking DESCRIPTION meta-information ... OK * installing the package to build vignettes -* creating vignettes ... OK -* checking for LF line-endings in source and make files -* checking for empty or unneeded directories -* looking to see if a ‘data/datalist’ file should be added -* building ‘mkin_0.9.44.9000.tar.gz’ - +* creating vignettes ...
\ No newline at end of file diff --git a/docs/articles/FOCUS_D.html b/docs/articles/FOCUS_D.html index 0ce7bd07..ad53126e 100644 --- a/docs/articles/FOCUS_D.html +++ b/docs/articles/FOCUS_D.html @@ -16,14 +16,27 @@ </div> <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"><li> - <a href="../reference/index.html">Reference</a> -</li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> + <a href="../reference/index.html">Function reference</a> </li> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"><li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul></li> </ul><ul class="nav navbar-nav navbar-right"><li> <a href="http://github.com/jranke/mkin"> <span class="fa fa-github fa-lg"></span> @@ -116,16 +129,16 @@ <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r"><span class="kw">summary</span>(fit)</code></pre></div> <pre><code>## mkin version: 0.9.44.9000 ## R version: 3.3.2 -## Date of fit: Fri Nov 4 16:56:20 2016 -## Date of summary: Fri Nov 4 16:56:20 2016 +## Date of fit: Fri Nov 18 16:48:11 2016 +## Date of summary: Fri Nov 18 16:48:11 2016 ## ## Equations: -## d_parent = - k_parent_sink * parent - k_parent_m1 * parent -## d_m1 = + k_parent_m1 * parent - k_m1_sink * m1 +## d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent +## d_m1/dt = + k_parent_m1 * parent - k_m1_sink * m1 ## ## Model predictions using solution type deSolve ## -## Fitted with method Port using 153 model solutions performed in 0.661 s +## Fitted with method Port using 153 model solutions performed in 0.638 s ## ## Weighting: none ## diff --git a/docs/articles/FOCUS_D_cache/html/__packages b/docs/articles/FOCUS_D_cache/html/__packages index c3c384b1..f8bbf624 100644 --- a/docs/articles/FOCUS_D_cache/html/__packages +++ b/docs/articles/FOCUS_D_cache/html/__packages @@ -8,3 +8,5 @@ inline mkin rmarkdown knitr +microbenchmark +ggplot2 diff --git a/docs/articles/FOCUS_D_cache/html/data_7c3240ac153a7639ee517a9110a0f103.RData b/docs/articles/FOCUS_D_cache/html/data_7c3240ac153a7639ee517a9110a0f103.RData Binary files differdeleted file mode 100644 index f338ef34..00000000 --- a/docs/articles/FOCUS_D_cache/html/data_7c3240ac153a7639ee517a9110a0f103.RData +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/data_7c3240ac153a7639ee517a9110a0f103.rdb b/docs/articles/FOCUS_D_cache/html/data_7c3240ac153a7639ee517a9110a0f103.rdb deleted file mode 100644 index e69de29b..00000000 --- a/docs/articles/FOCUS_D_cache/html/data_7c3240ac153a7639ee517a9110a0f103.rdb +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/data_7c3240ac153a7639ee517a9110a0f103.rdx b/docs/articles/FOCUS_D_cache/html/data_7c3240ac153a7639ee517a9110a0f103.rdx Binary files differdeleted file mode 100644 index 20f10d9f..00000000 --- a/docs/articles/FOCUS_D_cache/html/data_7c3240ac153a7639ee517a9110a0f103.rdx +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/fit_33941ca5d01df032930f2f38dc298a59.RData b/docs/articles/FOCUS_D_cache/html/fit_33941ca5d01df032930f2f38dc298a59.RData Binary files differdeleted file mode 100644 index 8c2535e9..00000000 --- a/docs/articles/FOCUS_D_cache/html/fit_33941ca5d01df032930f2f38dc298a59.RData +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/fit_33941ca5d01df032930f2f38dc298a59.rdb b/docs/articles/FOCUS_D_cache/html/fit_33941ca5d01df032930f2f38dc298a59.rdb Binary files differdeleted file mode 100644 index 91f5819c..00000000 --- a/docs/articles/FOCUS_D_cache/html/fit_33941ca5d01df032930f2f38dc298a59.rdb +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/fit_33941ca5d01df032930f2f38dc298a59.rdx b/docs/articles/FOCUS_D_cache/html/fit_33941ca5d01df032930f2f38dc298a59.rdx Binary files differdeleted file mode 100644 index e56a127f..00000000 --- a/docs/articles/FOCUS_D_cache/html/fit_33941ca5d01df032930f2f38dc298a59.rdx +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/fit_449df36a8c1e5c902ad4f45fc76df647.rdb b/docs/articles/FOCUS_D_cache/html/fit_449df36a8c1e5c902ad4f45fc76df647.rdb Binary files differindex 6379ba02..a8bd13a3 100644 --- a/docs/articles/FOCUS_D_cache/html/fit_449df36a8c1e5c902ad4f45fc76df647.rdb +++ b/docs/articles/FOCUS_D_cache/html/fit_449df36a8c1e5c902ad4f45fc76df647.rdb diff --git a/docs/articles/FOCUS_D_cache/html/fit_449df36a8c1e5c902ad4f45fc76df647.rdx b/docs/articles/FOCUS_D_cache/html/fit_449df36a8c1e5c902ad4f45fc76df647.rdx Binary files differindex 71b47f70..ddb76cc5 100644 --- a/docs/articles/FOCUS_D_cache/html/fit_449df36a8c1e5c902ad4f45fc76df647.rdx +++ b/docs/articles/FOCUS_D_cache/html/fit_449df36a8c1e5c902ad4f45fc76df647.rdx diff --git a/docs/articles/FOCUS_D_cache/html/model_7de92bef541220dbe2d2832243e35870.RData b/docs/articles/FOCUS_D_cache/html/model_7de92bef541220dbe2d2832243e35870.RData Binary files differdeleted file mode 100644 index 4ebde526..00000000 --- a/docs/articles/FOCUS_D_cache/html/model_7de92bef541220dbe2d2832243e35870.RData +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/model_7de92bef541220dbe2d2832243e35870.rdb b/docs/articles/FOCUS_D_cache/html/model_7de92bef541220dbe2d2832243e35870.rdb Binary files differdeleted file mode 100644 index f7dd80c1..00000000 --- a/docs/articles/FOCUS_D_cache/html/model_7de92bef541220dbe2d2832243e35870.rdb +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/model_7de92bef541220dbe2d2832243e35870.rdx b/docs/articles/FOCUS_D_cache/html/model_7de92bef541220dbe2d2832243e35870.rdx Binary files differdeleted file mode 100644 index 583dc40b..00000000 --- a/docs/articles/FOCUS_D_cache/html/model_7de92bef541220dbe2d2832243e35870.rdx +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/model_911bdb95adf8c19a8e50c4150b20f2fc.rdb b/docs/articles/FOCUS_D_cache/html/model_911bdb95adf8c19a8e50c4150b20f2fc.rdb Binary files differindex a1934a4a..7c0b68b9 100644 --- a/docs/articles/FOCUS_D_cache/html/model_911bdb95adf8c19a8e50c4150b20f2fc.rdb +++ b/docs/articles/FOCUS_D_cache/html/model_911bdb95adf8c19a8e50c4150b20f2fc.rdb diff --git a/docs/articles/FOCUS_D_cache/html/model_911bdb95adf8c19a8e50c4150b20f2fc.rdx b/docs/articles/FOCUS_D_cache/html/model_911bdb95adf8c19a8e50c4150b20f2fc.rdx Binary files differindex f3ea4998..9a551f67 100644 --- a/docs/articles/FOCUS_D_cache/html/model_911bdb95adf8c19a8e50c4150b20f2fc.rdx +++ b/docs/articles/FOCUS_D_cache/html/model_911bdb95adf8c19a8e50c4150b20f2fc.rdx diff --git a/docs/articles/FOCUS_D_cache/html/plot_2_a17fdb1fd55c48e44fecf3303fab9127.RData b/docs/articles/FOCUS_D_cache/html/plot_2_a17fdb1fd55c48e44fecf3303fab9127.RData Binary files differdeleted file mode 100644 index 36a4095f..00000000 --- a/docs/articles/FOCUS_D_cache/html/plot_2_a17fdb1fd55c48e44fecf3303fab9127.RData +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/plot_2_a17fdb1fd55c48e44fecf3303fab9127.rdb b/docs/articles/FOCUS_D_cache/html/plot_2_a17fdb1fd55c48e44fecf3303fab9127.rdb deleted file mode 100644 index e69de29b..00000000 --- a/docs/articles/FOCUS_D_cache/html/plot_2_a17fdb1fd55c48e44fecf3303fab9127.rdb +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/plot_2_a17fdb1fd55c48e44fecf3303fab9127.rdx b/docs/articles/FOCUS_D_cache/html/plot_2_a17fdb1fd55c48e44fecf3303fab9127.rdx Binary files differdeleted file mode 100644 index 20f10d9f..00000000 --- a/docs/articles/FOCUS_D_cache/html/plot_2_a17fdb1fd55c48e44fecf3303fab9127.rdx +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/plot_7ea6a8e7d5684cd6a8daf57a478ef419.RData b/docs/articles/FOCUS_D_cache/html/plot_7ea6a8e7d5684cd6a8daf57a478ef419.RData Binary files differdeleted file mode 100644 index b0731d7b..00000000 --- a/docs/articles/FOCUS_D_cache/html/plot_7ea6a8e7d5684cd6a8daf57a478ef419.RData +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/plot_7ea6a8e7d5684cd6a8daf57a478ef419.rdb b/docs/articles/FOCUS_D_cache/html/plot_7ea6a8e7d5684cd6a8daf57a478ef419.rdb deleted file mode 100644 index e69de29b..00000000 --- a/docs/articles/FOCUS_D_cache/html/plot_7ea6a8e7d5684cd6a8daf57a478ef419.rdb +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/plot_7ea6a8e7d5684cd6a8daf57a478ef419.rdx b/docs/articles/FOCUS_D_cache/html/plot_7ea6a8e7d5684cd6a8daf57a478ef419.rdx Binary files differdeleted file mode 100644 index 20f10d9f..00000000 --- a/docs/articles/FOCUS_D_cache/html/plot_7ea6a8e7d5684cd6a8daf57a478ef419.rdx +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_2c30ef6f2fb33a606bda3c2882a070ab.RData b/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_2c30ef6f2fb33a606bda3c2882a070ab.RData Binary files differdeleted file mode 100644 index 03aae95c..00000000 --- a/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_2c30ef6f2fb33a606bda3c2882a070ab.RData +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_2c30ef6f2fb33a606bda3c2882a070ab.rdb b/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_2c30ef6f2fb33a606bda3c2882a070ab.rdb deleted file mode 100644 index e69de29b..00000000 --- a/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_2c30ef6f2fb33a606bda3c2882a070ab.rdb +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_2c30ef6f2fb33a606bda3c2882a070ab.rdx b/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_2c30ef6f2fb33a606bda3c2882a070ab.rdx Binary files differdeleted file mode 100644 index 20f10d9f..00000000 --- a/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_2c30ef6f2fb33a606bda3c2882a070ab.rdx +++ /dev/null diff --git a/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_dde491510c0c9edffde4573123e5fa3b.RData b/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_dde491510c0c9edffde4573123e5fa3b.RData Binary files differindex 3c630373..ca6eff0e 100644 --- a/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_dde491510c0c9edffde4573123e5fa3b.RData +++ b/docs/articles/FOCUS_D_cache/html/unnamed-chunk-2_dde491510c0c9edffde4573123e5fa3b.RData diff --git a/docs/articles/FOCUS_D_files/figure-html/plot-1.png b/docs/articles/FOCUS_D_files/figure-html/plot-1.png Binary files differindex e44c1374..fc237898 100644 --- a/docs/articles/FOCUS_D_files/figure-html/plot-1.png +++ b/docs/articles/FOCUS_D_files/figure-html/plot-1.png diff --git a/docs/articles/FOCUS_D_files/figure-html/plot_2-1.png b/docs/articles/FOCUS_D_files/figure-html/plot_2-1.png Binary files differindex c7df3486..b0a7c26b 100644 --- a/docs/articles/FOCUS_D_files/figure-html/plot_2-1.png +++ b/docs/articles/FOCUS_D_files/figure-html/plot_2-1.png diff --git a/docs/articles/FOCUS_L.html b/docs/articles/FOCUS_L.html index c3009e4d..8f3dbe7c 100644 --- a/docs/articles/FOCUS_L.html +++ b/docs/articles/FOCUS_L.html @@ -16,14 +16,27 @@ </div> <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"><li> - <a href="../reference/index.html">Reference</a> -</li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> + <a href="../reference/index.html">Function reference</a> </li> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"><li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul></li> </ul><ul class="nav navbar-nav navbar-right"><li> <a href="http://github.com/jranke/mkin"> <span class="fa fa-github fa-lg"></span> @@ -63,15 +76,15 @@ FOCUS_2006_L1_mkin <-<span class="st"> </span><span class="kw"><a href="../re <span class="kw">summary</span>(m.L1.SFO)</code></pre></div> <pre><code>## mkin version: 0.9.44.9000 ## R version: 3.3.2 -## Date of fit: Fri Nov 18 15:22:03 2016 -## Date of summary: Fri Nov 18 15:22:03 2016 +## Date of fit: Fri Nov 18 16:48:11 2016 +## Date of summary: Fri Nov 18 16:48:11 2016 ## ## Equations: ## d_parent/dt = - k_parent_sink * parent ## ## Model predictions using solution type analytical ## -## Fitted with method Port using 37 model solutions performed in 0.09 s +## Fitted with method Port using 37 model solutions performed in 0.085 s ## ## Weighting: none ## @@ -156,8 +169,8 @@ FOCUS_2006_L1_mkin <-<span class="st"> </span><span class="kw"><a href="../re <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r"><span class="kw">summary</span>(m.L1.FOMC, <span class="dt">data =</span> <span class="ot">FALSE</span>)</code></pre></div> <pre><code>## mkin version: 0.9.44.9000 ## R version: 3.3.2 -## Date of fit: Fri Nov 18 15:22:04 2016 -## Date of summary: Fri Nov 18 15:22:04 2016 +## Date of fit: Fri Nov 18 16:48:12 2016 +## Date of summary: Fri Nov 18 16:48:12 2016 ## ## ## Warning: Optimisation by method Port did not converge. @@ -169,7 +182,7 @@ FOCUS_2006_L1_mkin <-<span class="st"> </span><span class="kw"><a href="../re ## ## Model predictions using solution type analytical ## -## Fitted with method Port using 188 model solutions performed in 0.445 s +## Fitted with method Port using 188 model solutions performed in 0.448 s ## ## Weighting: none ## @@ -253,15 +266,15 @@ FOCUS_2006_L2_mkin <-<span class="st"> </span><span class="kw"><a href="../re <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r"><span class="kw">summary</span>(m.L2.FOMC, <span class="dt">data =</span> <span class="ot">FALSE</span>)</code></pre></div> <pre><code>## mkin version: 0.9.44.9000 ## R version: 3.3.2 -## Date of fit: Fri Nov 18 15:22:05 2016 -## Date of summary: Fri Nov 18 15:22:05 2016 +## Date of fit: Fri Nov 18 16:48:13 2016 +## Date of summary: Fri Nov 18 16:48:13 2016 ## ## Equations: ## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent ## ## Model predictions using solution type analytical ## -## Fitted with method Port using 81 model solutions performed in 0.19 s +## Fitted with method Port using 81 model solutions performed in 0.196 s ## ## Weighting: none ## @@ -323,8 +336,8 @@ FOCUS_2006_L2_mkin <-<span class="st"> </span><span class="kw"><a href="../re <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r"><span class="kw">summary</span>(m.L2.DFOP, <span class="dt">data =</span> <span class="ot">FALSE</span>)</code></pre></div> <pre><code>## mkin version: 0.9.44.9000 ## R version: 3.3.2 -## Date of fit: Fri Nov 18 15:22:06 2016 -## Date of summary: Fri Nov 18 15:22:06 2016 +## Date of fit: Fri Nov 18 16:48:14 2016 +## Date of summary: Fri Nov 18 16:48:14 2016 ## ## Equations: ## d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * @@ -333,7 +346,7 @@ FOCUS_2006_L2_mkin <-<span class="st"> </span><span class="kw"><a href="../re ## ## Model predictions using solution type analytical ## -## Fitted with method Port using 336 model solutions performed in 0.803 s +## Fitted with method Port using 336 model solutions performed in 0.793 s ## ## Weighting: none ## @@ -412,8 +425,8 @@ mm.L3 <-<span class="st"> </span><span class="kw"><a href="../reference/mmkin <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r"><span class="kw">summary</span>(mm.L3[[<span class="st">"DFOP"</span>, <span class="dv">1</span>]])</code></pre></div> <pre><code>## mkin version: 0.9.44.9000 ## R version: 3.3.2 -## Date of fit: Fri Nov 18 15:22:07 2016 -## Date of summary: Fri Nov 18 15:22:07 2016 +## Date of fit: Fri Nov 18 16:48:15 2016 +## Date of summary: Fri Nov 18 16:48:15 2016 ## ## Equations: ## d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * @@ -422,7 +435,7 @@ mm.L3 <-<span class="st"> </span><span class="kw"><a href="../reference/mmkin ## ## Model predictions using solution type analytical ## -## Fitted with method Port using 137 model solutions performed in 0.329 s +## Fitted with method Port using 137 model solutions performed in 0.325 s ## ## Weighting: none ## @@ -512,15 +525,15 @@ mm.L4 <-<span class="st"> </span><span class="kw"><a href="../reference/mmkin <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r"><span class="kw">summary</span>(mm.L4[[<span class="st">"SFO"</span>, <span class="dv">1</span>]], <span class="dt">data =</span> <span class="ot">FALSE</span>)</code></pre></div> <pre><code>## mkin version: 0.9.44.9000 ## R version: 3.3.2 -## Date of fit: Fri Nov 18 15:22:08 2016 -## Date of summary: Fri Nov 18 15:22:08 2016 +## Date of fit: Fri Nov 18 16:48:15 2016 +## Date of summary: Fri Nov 18 16:48:16 2016 ## ## Equations: ## d_parent/dt = - k_parent_sink * parent ## ## Model predictions using solution type analytical ## -## Fitted with method Port using 46 model solutions performed in 0.109 s +## Fitted with method Port using 46 model solutions performed in 0.107 s ## ## Weighting: none ## @@ -572,8 +585,8 @@ mm.L4 <-<span class="st"> </span><span class="kw"><a href="../reference/mmkin <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r"><span class="kw">summary</span>(mm.L4[[<span class="st">"FOMC"</span>, <span class="dv">1</span>]], <span class="dt">data =</span> <span class="ot">FALSE</span>)</code></pre></div> <pre><code>## mkin version: 0.9.44.9000 ## R version: 3.3.2 -## Date of fit: Fri Nov 18 15:22:08 2016 -## Date of summary: Fri Nov 18 15:22:08 2016 +## Date of fit: Fri Nov 18 16:48:16 2016 +## Date of summary: Fri Nov 18 16:48:16 2016 ## ## Equations: ## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent diff --git a/docs/articles/FOCUS_Z.aux b/docs/articles/FOCUS_Z.aux deleted file mode 100644 index f997f2d7..00000000 --- a/docs/articles/FOCUS_Z.aux +++ /dev/null @@ -1,26 +0,0 @@ -\relax -\providecommand\hyper@newdestlabel[2]{} -\providecommand\HyperFirstAtBeginDocument{\AtBeginDocument} -\HyperFirstAtBeginDocument{\ifx\hyper@anchor\@undefined -\global\let\oldcontentsline\contentsline -\gdef\contentsline#1#2#3#4{\oldcontentsline{#1}{#2}{#3}} -\global\let\oldnewlabel\newlabel -\gdef\newlabel#1#2{\newlabelxx{#1}#2} -\gdef\newlabelxx#1#2#3#4#5#6{\oldnewlabel{#1}{{#2}{#3}}} -\AtEndDocument{\ifx\hyper@anchor\@undefined -\let\contentsline\oldcontentsline -\let\newlabel\oldnewlabel -\fi} -\fi} -\global\let\hyper@last\relax -\gdef\HyperFirstAtBeginDocument#1{#1} -\providecommand\HyField@AuxAddToFields[1]{} -\providecommand\HyField@AuxAddToCoFields[2]{} -\citation{FOCUSkinetics2011} -\@writefile{toc}{\contentsline {section}{\numberline {1}The data}{1}{section.1}} -\@writefile{toc}{\contentsline {section}{\numberline {2}Parent compound and one metabolite}{2}{section.2}} -\@writefile{toc}{\contentsline {section}{\numberline {3}Including metabolites Z2 and Z3}{8}{section.3}} -\@writefile{toc}{\contentsline {section}{\numberline {4}Using the SFORB model for parent and metabolites}{12}{section.4}} -\bibstyle{plainnat} -\bibdata{references} -\bibcite{FOCUSkinetics2011}{{1}{2011}{{FOCUS Work Group on Degradation Kinetics}}{{}}} diff --git a/docs/articles/FOCUS_Z.bbl b/docs/articles/FOCUS_Z.bbl deleted file mode 100644 index 451497c8..00000000 --- a/docs/articles/FOCUS_Z.bbl +++ /dev/null @@ -1,15 +0,0 @@ -\begin{thebibliography}{1} -\providecommand{\natexlab}[1]{#1} -\providecommand{\url}[1]{\texttt{#1}} -\expandafter\ifx\csname urlstyle\endcsname\relax - \providecommand{\doi}[1]{doi: #1}\else - \providecommand{\doi}{doi: \begingroup \urlstyle{rm}\Url}\fi - -\bibitem[{FOCUS Work Group on Degradation Kinetics}(2011)]{FOCUSkinetics2011} -{FOCUS Work Group on Degradation Kinetics}. -\newblock \emph{Generic guidance for estimating persistence and degradation - kinetics from environmental fate studies on pesticides in EU registration}, - 1.0 edition, November 2011. -\newblock URL \url{http://focus.jrc.ec.europa.eu/dk}. - -\end{thebibliography} diff --git a/docs/articles/FOCUS_Z.blg b/docs/articles/FOCUS_Z.blg deleted file mode 100644 index 1da213fb..00000000 --- a/docs/articles/FOCUS_Z.blg +++ /dev/null @@ -1,46 +0,0 @@ -This is BibTeX, Version 0.99d (TeX Live 2015/dev/Debian) -Capacity: max_strings=35307, hash_size=35307, hash_prime=30011 -The top-level auxiliary file: FOCUS_Z.aux -The style file: plainnat.bst -Database file #1: references.bib -You've used 1 entry, - 2773 wiz_defined-function locations, - 599 strings with 5084 characters, -and the built_in function-call counts, 324 in all, are: -= -- 28 -> -- 10 -< -- 1 -+ -- 4 -- -- 3 -* -- 23 -:= -- 57 -add.period$ -- 3 -call.type$ -- 1 -change.case$ -- 4 -chr.to.int$ -- 1 -cite$ -- 2 -duplicate$ -- 17 -empty$ -- 26 -format.name$ -- 4 -if$ -- 59 -int.to.chr$ -- 1 -int.to.str$ -- 1 -missing$ -- 0 -newline$ -- 13 -num.names$ -- 4 -pop$ -- 6 -preamble$ -- 1 -purify$ -- 3 -quote$ -- 0 -skip$ -- 13 -stack$ -- 0 -substring$ -- 2 -swap$ -- 3 -text.length$ -- 0 -text.prefix$ -- 0 -top$ -- 0 -type$ -- 11 -warning$ -- 0 -while$ -- 3 -width$ -- 0 -write$ -- 20 diff --git a/docs/articles/FOCUS_Z.log b/docs/articles/FOCUS_Z.log deleted file mode 100644 index c90bf27b..00000000 --- a/docs/articles/FOCUS_Z.log +++ /dev/null @@ -1,821 +0,0 @@ -This is pdfTeX, Version 3.14159265-2.6-1.40.15 (TeX Live 2015/dev/Debian) (preloaded format=pdflatex 2015.11.18) 24 OCT 2016 13:58 -entering extended mode - restricted \write18 enabled. - %&-line parsing enabled. -**\nonstopmode \input ./FOCUS_Z.tex -(./FOCUS_Z.tex (/usr/share/texlive/texmf-dist/tex/latex/base/article.cls -Document Class: article 2014/09/29 v1.4h Standard LaTeX document class -(/usr/share/texlive/texmf-dist/tex/latex/base/size12.clo -File: size12.clo 2014/09/29 v1.4h Standard LaTeX file (size option) -) -\c@part=\count79 -\c@section=\count80 -\c@subsection=\count81 -\c@subsubsection=\count82 -\c@paragraph=\count83 -\c@subparagraph=\count84 -\c@figure=\count85 -\c@table=\count86 -\abovecaptionskip=\skip41 -\belowcaptionskip=\skip42 -\bibindent=\dimen102 -) -(/usr/share/texlive/texmf-dist/tex/latex/graphics/graphicx.sty -Package: graphicx 2014/04/25 v1.0g Enhanced LaTeX Graphics (DPC,SPQR) - -(/usr/share/texlive/texmf-dist/tex/latex/graphics/keyval.sty -Package: keyval 2014/05/08 v1.15 key=value parser (DPC) -\KV@toks@=\toks14 -) -(/usr/share/texlive/texmf-dist/tex/latex/graphics/graphics.sty -Package: graphics 2009/02/05 v1.0o Standard LaTeX Graphics (DPC,SPQR) - -(/usr/share/texlive/texmf-dist/tex/latex/graphics/trig.sty -Package: trig 1999/03/16 v1.09 sin cos tan (DPC) -) -(/usr/share/texlive/texmf-dist/tex/latex/latexconfig/graphics.cfg -File: graphics.cfg 2010/04/23 v1.9 graphics configuration of TeX Live -) -Package graphics Info: Driver file: pdftex.def on input line 91. - -(/usr/share/texlive/texmf-dist/tex/latex/pdftex-def/pdftex.def -File: pdftex.def 2011/05/27 v0.06d Graphics/color for pdfTeX - -(/usr/share/texlive/texmf-dist/tex/generic/oberdiek/infwarerr.sty -Package: infwarerr 2010/04/08 v1.3 Providing info/warning/error messages (HO) -) -(/usr/share/texlive/texmf-dist/tex/generic/oberdiek/ltxcmds.sty -Package: ltxcmds 2011/11/09 v1.22 LaTeX kernel commands for general use (HO) -) -\Gread@gobject=\count87 -)) -\Gin@req@height=\dimen103 -\Gin@req@width=\dimen104 -) -(/usr/share/texlive/texmf-dist/tex/latex/graphics/color.sty -Package: color 2014/04/23 v1.1a Standard LaTeX Color (DPC) - -(/usr/share/texlive/texmf-dist/tex/latex/latexconfig/color.cfg -File: color.cfg 2007/01/18 v1.5 color configuration of teTeX/TeXLive -) -Package color Info: Driver file: pdftex.def on input line 137. -) -(/usr/share/texlive/texmf-dist/tex/latex/framed/framed.sty -Package: framed 2011/10/22 v 0.96: framed or shaded text with page breaks -\OuterFrameSep=\skip43 -\fb@frw=\dimen105 -\fb@frh=\dimen106 -\FrameRule=\dimen107 -\FrameSep=\dimen108 -) -(/usr/share/texlive/texmf-dist/tex/latex/base/alltt.sty -Package: alltt 1997/06/16 v2.0g defines alltt environment -) -(/usr/share/texlive/texmf-dist/tex/latex/a4wide/a4wide.sty -Package: a4wide 1994/08/30 - -(/usr/share/texlive/texmf-dist/tex/latex/ntgclass/a4.sty -Package: a4 2004/04/15 v1.2g A4 based page layout -)) (./header.tex -(/usr/share/texlive/texmf-dist/tex/latex/booktabs/booktabs.sty -Package: booktabs 2005/04/14 v1.61803 publication quality tables -\heavyrulewidth=\dimen109 -\lightrulewidth=\dimen110 -\cmidrulewidth=\dimen111 -\belowrulesep=\dimen112 -\belowbottomsep=\dimen113 -\aboverulesep=\dimen114 -\abovetopsep=\dimen115 -\cmidrulesep=\dimen116 -\cmidrulekern=\dimen117 -\defaultaddspace=\dimen118 -\@cmidla=\count88 -\@cmidlb=\count89 -\@aboverulesep=\dimen119 -\@belowrulesep=\dimen120 -\@thisruleclass=\count90 -\@lastruleclass=\count91 -\@thisrulewidth=\dimen121 -) -(/usr/share/texlive/texmf-dist/tex/latex/amsfonts/amsfonts.sty -Package: amsfonts 2013/01/14 v3.01 Basic AMSFonts support -\@emptytoks=\toks15 -\symAMSa=\mathgroup4 -\symAMSb=\mathgroup5 -LaTeX Font Info: Overwriting math alphabet `\mathfrak' in version `bold' -(Font) U/euf/m/n --> U/euf/b/n on input line 106. -) -(/usr/share/texlive/texmf-dist/tex/latex/base/latexsym.sty -Package: latexsym 1998/08/17 v2.2e Standard LaTeX package (lasy symbols) -\symlasy=\mathgroup6 -LaTeX Font Info: Overwriting symbol font `lasy' in version `bold' -(Font) U/lasy/m/n --> U/lasy/b/n on input line 47. -) -(/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsmath.sty -Package: amsmath 2013/01/14 v2.14 AMS math features -\@mathmargin=\skip44 - -For additional information on amsmath, use the `?' option. -(/usr/share/texlive/texmf-dist/tex/latex/amsmath/amstext.sty -Package: amstext 2000/06/29 v2.01 - -(/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsgen.sty -File: amsgen.sty 1999/11/30 v2.0 -\@emptytoks=\toks16 -\ex@=\dimen122 -)) -(/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsbsy.sty -Package: amsbsy 1999/11/29 v1.2d -\pmbraise@=\dimen123 -) -(/usr/share/texlive/texmf-dist/tex/latex/amsmath/amsopn.sty -Package: amsopn 1999/12/14 v2.01 operator names -) -\inf@bad=\count92 -LaTeX Info: Redefining \frac on input line 210. -\uproot@=\count93 -\leftroot@=\count94 -LaTeX Info: Redefining \overline on input line 306. -\classnum@=\count95 -\DOTSCASE@=\count96 -LaTeX Info: Redefining \ldots on input line 378. -LaTeX Info: Redefining \dots on input line 381. -LaTeX Info: Redefining \cdots on input line 466. -\Mathstrutbox@=\box26 -\strutbox@=\box27 -\big@size=\dimen124 -LaTeX Font Info: Redeclaring font encoding OML on input line 566. -LaTeX Font Info: Redeclaring font encoding OMS on input line 567. -\macc@depth=\count97 -\c@MaxMatrixCols=\count98 -\dotsspace@=\muskip10 -\c@parentequation=\count99 -\dspbrk@lvl=\count100 -\tag@help=\toks17 -\row@=\count101 -\column@=\count102 -\maxfields@=\count103 -\andhelp@=\toks18 -\eqnshift@=\dimen125 -\alignsep@=\dimen126 -\tagshift@=\dimen127 -\tagwidth@=\dimen128 -\totwidth@=\dimen129 -\lineht@=\dimen130 -\@envbody=\toks19 -\multlinegap=\skip45 -\multlinetaggap=\skip46 -\mathdisplay@stack=\toks20 -LaTeX Info: Redefining \[ on input line 2665. -LaTeX Info: Redefining \] on input line 2666. -) -(/usr/share/texlive/texmf-dist/tex/latex/amsfonts/amssymb.sty -Package: amssymb 2013/01/14 v3.01 AMS font symbols -) -(/usr/share/texlive/texmf-dist/tex/latex/parskip/parskip.sty -Package: parskip 2001/04/09 non-zero parskip adjustments -) -(/usr/share/texlive/texmf-dist/tex/latex/natbib/natbib.sty -Package: natbib 2010/09/13 8.31b (PWD, AO) -\bibhang=\skip47 -\bibsep=\skip48 -LaTeX Info: Redefining \cite on input line 694. -\c@NAT@ctr=\count104 -) -(/usr/share/texlive/texmf-dist/tex/latex/hyperref/hyperref.sty -Package: hyperref 2012/11/06 v6.83m Hypertext links for LaTeX - -(/usr/share/texlive/texmf-dist/tex/generic/oberdiek/hobsub-hyperref.sty -Package: hobsub-hyperref 2012/05/28 v1.13 Bundle oberdiek, subset hyperref (HO) - - -(/usr/share/texlive/texmf-dist/tex/generic/oberdiek/hobsub-generic.sty -Package: hobsub-generic 2012/05/28 v1.13 Bundle oberdiek, subset generic (HO) -Package: hobsub 2012/05/28 v1.13 Construct package bundles (HO) -Package hobsub Info: Skipping package `infwarerr' (already loaded). -Package hobsub Info: Skipping package `ltxcmds' (already loaded). -Package: ifluatex 2010/03/01 v1.3 Provides the ifluatex switch (HO) -Package ifluatex Info: LuaTeX not detected. -Package: ifvtex 2010/03/01 v1.5 Detect VTeX and its facilities (HO) -Package ifvtex Info: VTeX not detected. -Package: intcalc 2007/09/27 v1.1 Expandable calculations with integers (HO) -Package: ifpdf 2011/01/30 v2.3 Provides the ifpdf switch (HO) -Package ifpdf Info: pdfTeX in PDF mode is detected. -Package: etexcmds 2011/02/16 v1.5 Avoid name clashes with e-TeX commands (HO) -Package etexcmds Info: Could not find \expanded. -(etexcmds) That can mean that you are not using pdfTeX 1.50 or -(etexcmds) that some package has redefined \expanded. -(etexcmds) In the latter case, load this package earlier. -Package: kvsetkeys 2012/04/25 v1.16 Key value parser (HO) -Package: kvdefinekeys 2011/04/07 v1.3 Define keys (HO) -Package: pdftexcmds 2011/11/29 v0.20 Utility functions of pdfTeX for LuaTeX (HO -) -Package pdftexcmds Info: LuaTeX not detected. -Package pdftexcmds Info: \pdf@primitive is available. -Package pdftexcmds Info: \pdf@ifprimitive is available. -Package pdftexcmds Info: \pdfdraftmode found. -Package: pdfescape 2011/11/25 v1.13 Implements pdfTeX's escape features (HO) -Package: bigintcalc 2012/04/08 v1.3 Expandable calculations on big integers (HO -) -Package: bitset 2011/01/30 v1.1 Handle bit-vector datatype (HO) -Package: uniquecounter 2011/01/30 v1.2 Provide unlimited unique counter (HO) -) -Package hobsub Info: Skipping package `hobsub' (already loaded). -Package: letltxmacro 2010/09/02 v1.4 Let assignment for LaTeX macros (HO) -Package: hopatch 2012/05/28 v1.2 Wrapper for package hooks (HO) -Package: xcolor-patch 2011/01/30 xcolor patch -Package: atveryend 2011/06/30 v1.8 Hooks at the very end of document (HO) -Package atveryend Info: \enddocument detected (standard20110627). -Package: atbegshi 2011/10/05 v1.16 At begin shipout hook (HO) -Package: refcount 2011/10/16 v3.4 Data extraction from label references (HO) -Package: hycolor 2011/01/30 v1.7 Color options for hyperref/bookmark (HO) -) -(/usr/share/texlive/texmf-dist/tex/generic/ifxetex/ifxetex.sty -Package: ifxetex 2010/09/12 v0.6 Provides ifxetex conditional -) -(/usr/share/texlive/texmf-dist/tex/latex/oberdiek/auxhook.sty -Package: auxhook 2011/03/04 v1.3 Hooks for auxiliary files (HO) -) -(/usr/share/texlive/texmf-dist/tex/latex/oberdiek/kvoptions.sty -Package: kvoptions 2011/06/30 v3.11 Key value format for package options (HO) -) -\@linkdim=\dimen131 -\Hy@linkcounter=\count105 -\Hy@pagecounter=\count106 - -(/usr/share/texlive/texmf-dist/tex/latex/hyperref/pd1enc.def -File: pd1enc.def 2012/11/06 v6.83m Hyperref: PDFDocEncoding definition (HO) -) -\Hy@SavedSpaceFactor=\count107 - -(/usr/share/texlive/texmf-dist/tex/latex/latexconfig/hyperref.cfg -File: hyperref.cfg 2002/06/06 v1.2 hyperref configuration of TeXLive -) -Package hyperref Info: Hyper figures OFF on input line 4443. -Package hyperref Info: Link nesting OFF on input line 4448. -Package hyperref Info: Hyper index ON on input line 4451. -Package hyperref Info: Plain pages OFF on input line 4458. -Package hyperref Info: Backreferencing OFF on input line 4463. -Package hyperref Info: Implicit mode ON; LaTeX internals redefined. -Package hyperref Info: Bookmarks ON on input line 4688. -\c@Hy@tempcnt=\count108 - -(/usr/share/texlive/texmf-dist/tex/latex/url/url.sty -\Urlmuskip=\muskip11 -Package: url 2013/09/16 ver 3.4 Verb mode for urls, etc. -) -LaTeX Info: Redefining \url on input line 5041. -\XeTeXLinkMargin=\dimen132 -\Fld@menulength=\count109 -\Field@Width=\dimen133 -\Fld@charsize=\dimen134 -Package hyperref Info: Hyper figures OFF on input line 6295. -Package hyperref Info: Link nesting OFF on input line 6300. -Package hyperref Info: Hyper index ON on input line 6303. -Package hyperref Info: backreferencing OFF on input line 6310. -Package hyperref Info: Link coloring OFF on input line 6315. -Package hyperref Info: Link coloring with OCG OFF on input line 6320. -Package hyperref Info: PDF/A mode OFF on input line 6325. -LaTeX Info: Redefining \ref on input line 6365. -LaTeX Info: Redefining \pageref on input line 6369. -\Hy@abspage=\count110 -\c@Item=\count111 -\c@Hfootnote=\count112 -) - -Package hyperref Message: Driver (autodetected): hpdftex. - -(/usr/share/texlive/texmf-dist/tex/latex/hyperref/hpdftex.def -File: hpdftex.def 2012/11/06 v6.83m Hyperref driver for pdfTeX -\Fld@listcount=\count113 -\c@bookmark@seq@number=\count114 - -(/usr/share/texlive/texmf-dist/tex/latex/oberdiek/rerunfilecheck.sty -Package: rerunfilecheck 2011/04/15 v1.7 Rerun checks for auxiliary files (HO) -Package uniquecounter Info: New unique counter `rerunfilecheck' on input line 2 -82. -) -\Hy@SectionHShift=\skip49 -) -(/usr/share/texlive/texmf-dist/tex/latex/base/fontenc.sty -Package: fontenc 2005/09/27 v1.99g Standard LaTeX package - -(/usr/share/texlive/texmf-dist/tex/latex/base/t1enc.def -File: t1enc.def 2005/09/27 v1.99g Standard LaTeX file -LaTeX Font Info: Redeclaring font encoding T1 on input line 43. -)) -(/usr/share/texlive/texmf-dist/tex/latex/ae/ae.sty -Package: ae 2001/02/12 1.3 Almost European Computer Modern - -(/usr/share/texlive/texmf-dist/tex/latex/base/fontenc.sty -Package: fontenc 2005/09/27 v1.99g Standard LaTeX package - -(/usr/share/texlive/texmf-dist/tex/latex/base/t1enc.def -File: t1enc.def 2005/09/27 v1.99g Standard LaTeX file -LaTeX Font Info: Redeclaring font encoding T1 on input line 43. -) -LaTeX Font Info: Try loading font information for T1+aer on input line 100. - -(/usr/share/texlive/texmf-dist/tex/latex/ae/t1aer.fd -File: t1aer.fd 1997/11/16 Font definitions for T1/aer. -))) -(/usr/share/texlive/texmf-dist/tex/latex/fancyvrb/fancyvrb.sty -Package: fancyvrb 2008/02/07 - -Style option: `fancyvrb' v2.7a, with DG/SPQR fixes, and firstline=lastline fix -<2008/02/07> (tvz) -\FV@CodeLineNo=\count115 -\FV@InFile=\read1 -\FV@TabBox=\box28 -\c@FancyVerbLine=\count116 -\FV@StepNumber=\count117 -\FV@OutFile=\write3 -) -(/usr/share/texlive/texmf-dist/tex/latex/upquote/upquote.sty -Package: upquote 2012/04/19 v1.3 upright-quote and grave-accent glyphs in verba -tim - -(/usr/share/texlive/texmf-dist/tex/latex/base/textcomp.sty -Package: textcomp 2005/09/27 v1.99g Standard LaTeX package -Package textcomp Info: Sub-encoding information: -(textcomp) 5 = only ISO-Adobe without \textcurrency -(textcomp) 4 = 5 + \texteuro -(textcomp) 3 = 4 + \textohm -(textcomp) 2 = 3 + \textestimated + \textcurrency -(textcomp) 1 = TS1 - \textcircled - \t -(textcomp) 0 = TS1 (full) -(textcomp) Font families with sub-encoding setting implement -(textcomp) only a restricted character set as indicated. -(textcomp) Family '?' is the default used for unknown fonts. -(textcomp) See the documentation for details. -Package textcomp Info: Setting ? sub-encoding to TS1/1 on input line 71. - -(/usr/share/texlive/texmf-dist/tex/latex/base/ts1enc.def -File: ts1enc.def 2001/06/05 v3.0e (jk/car/fm) Standard LaTeX file -) -LaTeX Info: Redefining \oldstylenums on input line 266. -Package textcomp Info: Setting cmr sub-encoding to TS1/0 on input line 281. -Package textcomp Info: Setting cmss sub-encoding to TS1/0 on input line 282. -Package textcomp Info: Setting cmtt sub-encoding to TS1/0 on input line 283. -Package textcomp Info: Setting cmvtt sub-encoding to TS1/0 on input line 284. -Package textcomp Info: Setting cmbr sub-encoding to TS1/0 on input line 285. -Package textcomp Info: Setting cmtl sub-encoding to TS1/0 on input line 286. -Package textcomp Info: Setting ccr sub-encoding to TS1/0 on input line 287. -Package textcomp Info: Setting ptm sub-encoding to TS1/4 on input line 288. -Package textcomp Info: Setting pcr sub-encoding to TS1/4 on input line 289. -Package textcomp Info: Setting phv sub-encoding to TS1/4 on input line 290. -Package textcomp Info: Setting ppl sub-encoding to TS1/3 on input line 291. -Package textcomp Info: Setting pag sub-encoding to TS1/4 on input line 292. -Package textcomp Info: Setting pbk sub-encoding to TS1/4 on input line 293. -Package textcomp Info: Setting pnc sub-encoding to TS1/4 on input line 294. -Package textcomp Info: Setting pzc sub-encoding to TS1/4 on input line 295. -Package textcomp Info: Setting bch sub-encoding to TS1/4 on input line 296. -Package textcomp Info: Setting put sub-encoding to TS1/5 on input line 297. -Package textcomp Info: Setting uag sub-encoding to TS1/5 on input line 298. -Package textcomp Info: Setting ugq sub-encoding to TS1/5 on input line 299. -Package textcomp Info: Setting ul8 sub-encoding to TS1/4 on input line 300. -Package textcomp Info: Setting ul9 sub-encoding to TS1/4 on input line 301. -Package textcomp Info: Setting augie sub-encoding to TS1/5 on input line 302. -Package textcomp Info: Setting dayrom sub-encoding to TS1/3 on input line 303. -Package textcomp Info: Setting dayroms sub-encoding to TS1/3 on input line 304. - -Package textcomp Info: Setting pxr sub-encoding to TS1/0 on input line 305. -Package textcomp Info: Setting pxss sub-encoding to TS1/0 on input line 306. -Package textcomp Info: Setting pxtt sub-encoding to TS1/0 on input line 307. -Package textcomp Info: Setting txr sub-encoding to TS1/0 on input line 308. -Package textcomp Info: Setting txss sub-encoding to TS1/0 on input line 309. -Package textcomp Info: Setting txtt sub-encoding to TS1/0 on input line 310. -Package textcomp Info: Setting lmr sub-encoding to TS1/0 on input line 311. -Package textcomp Info: Setting lmdh sub-encoding to TS1/0 on input line 312. -Package textcomp Info: Setting lmss sub-encoding to TS1/0 on input line 313. -Package textcomp Info: Setting lmssq sub-encoding to TS1/0 on input line 314. -Package textcomp Info: Setting lmvtt sub-encoding to TS1/0 on input line 315. -Package textcomp Info: Setting qhv sub-encoding to TS1/0 on input line 316. -Package textcomp Info: Setting qag sub-encoding to TS1/0 on input line 317. -Package textcomp Info: Setting qbk sub-encoding to TS1/0 on input line 318. -Package textcomp Info: Setting qcr sub-encoding to TS1/0 on input line 319. -Package textcomp Info: Setting qcs sub-encoding to TS1/0 on input line 320. -Package textcomp Info: Setting qpl sub-encoding to TS1/0 on input line 321. -Package textcomp Info: Setting qtm sub-encoding to TS1/0 on input line 322. -Package textcomp Info: Setting qzc sub-encoding to TS1/0 on input line 323. -Package textcomp Info: Setting qhvc sub-encoding to TS1/0 on input line 324. -Package textcomp Info: Setting futs sub-encoding to TS1/4 on input line 325. -Package textcomp Info: Setting futx sub-encoding to TS1/4 on input line 326. -Package textcomp Info: Setting futj sub-encoding to TS1/4 on input line 327. -Package textcomp Info: Setting hlh sub-encoding to TS1/3 on input line 328. -Package textcomp Info: Setting hls sub-encoding to TS1/3 on input line 329. -Package textcomp Info: Setting hlst sub-encoding to TS1/3 on input line 330. -Package textcomp Info: Setting hlct sub-encoding to TS1/5 on input line 331. -Package textcomp Info: Setting hlx sub-encoding to TS1/5 on input line 332. -Package textcomp Info: Setting hlce sub-encoding to TS1/5 on input line 333. -Package textcomp Info: Setting hlcn sub-encoding to TS1/5 on input line 334. -Package textcomp Info: Setting hlcw sub-encoding to TS1/5 on input line 335. -Package textcomp Info: Setting hlcf sub-encoding to TS1/5 on input line 336. -Package textcomp Info: Setting pplx sub-encoding to TS1/3 on input line 337. -Package textcomp Info: Setting pplj sub-encoding to TS1/3 on input line 338. -Package textcomp Info: Setting ptmx sub-encoding to TS1/4 on input line 339. -Package textcomp Info: Setting ptmj sub-encoding to TS1/4 on input line 340. -))) -(/usr/share/texlive/texmf-dist/tex/latex/relsize/relsize.sty -Package: relsize 2013/03/29 ver 4.1 -) -Package hyperref Info: Option `colorlinks' set `true' on input line 66. - - -Package hyperref Warning: Option `hyperindex' has already been used, -(hyperref) setting the option has no effect on input line 66. - -Package hyperref Info: Option `linktocpage' set `true' on input line 66. -(./FOCUS_Z.aux) -\openout1 = `FOCUS_Z.aux'. - -LaTeX Font Info: Checking defaults for OML/cmm/m/it on input line 68. -LaTeX Font Info: ... okay on input line 68. -LaTeX Font Info: Checking defaults for T1/cmr/m/n on input line 68. -LaTeX Font Info: ... okay on input line 68. -LaTeX Font Info: Checking defaults for OT1/cmr/m/n on input line 68. -LaTeX Font Info: ... okay on input line 68. -LaTeX Font Info: Checking defaults for OMS/cmsy/m/n on input line 68. -LaTeX Font Info: ... okay on input line 68. -LaTeX Font Info: Checking defaults for OMX/cmex/m/n on input line 68. -LaTeX Font Info: ... okay on input line 68. -LaTeX Font Info: Checking defaults for U/cmr/m/n on input line 68. -LaTeX Font Info: ... okay on input line 68. -LaTeX Font Info: Checking defaults for PD1/pdf/m/n on input line 68. -LaTeX Font Info: ... okay on input line 68. -LaTeX Font Info: Checking defaults for TS1/cmr/m/n on input line 68. -LaTeX Font Info: Try loading font information for TS1+cmr on input line 68. - (/usr/share/texlive/texmf-dist/tex/latex/base/ts1cmr.fd -File: ts1cmr.fd 2014/09/29 v2.5h Standard LaTeX font definitions -) -LaTeX Font Info: ... okay on input line 68. - -(/usr/share/texlive/texmf-dist/tex/context/base/supp-pdf.mkii -[Loading MPS to PDF converter (version 2006.09.02).] -\scratchcounter=\count118 -\scratchdimen=\dimen135 -\scratchbox=\box29 -\nofMPsegments=\count119 -\nofMParguments=\count120 -\everyMPshowfont=\toks21 -\MPscratchCnt=\count121 -\MPscratchDim=\dimen136 -\MPnumerator=\count122 -\makeMPintoPDFobject=\count123 -\everyMPtoPDFconversion=\toks22 -) (/usr/share/texlive/texmf-dist/tex/latex/oberdiek/epstopdf-base.sty -Package: epstopdf-base 2010/02/09 v2.5 Base part for package epstopdf - -(/usr/share/texlive/texmf-dist/tex/latex/oberdiek/grfext.sty -Package: grfext 2010/08/19 v1.1 Manage graphics extensions (HO) -) -Package grfext Info: Graphics extension search list: -(grfext) [.png,.pdf,.jpg,.mps,.jpeg,.jbig2,.jb2,.PNG,.PDF,.JPG,.JPE -G,.JBIG2,.JB2,.eps] -(grfext) \AppendGraphicsExtensions on input line 452. - -(/usr/share/texlive/texmf-dist/tex/latex/latexconfig/epstopdf-sys.cfg -File: epstopdf-sys.cfg 2010/07/13 v1.3 Configuration of (r)epstopdf for TeX Liv -e -)) -\AtBeginShipoutBox=\box30 -Package hyperref Info: Link coloring ON on input line 68. - -(/usr/share/texlive/texmf-dist/tex/latex/hyperref/nameref.sty -Package: nameref 2012/10/27 v2.43 Cross-referencing by name of section - -(/usr/share/texlive/texmf-dist/tex/generic/oberdiek/gettitlestring.sty -Package: gettitlestring 2010/12/03 v1.4 Cleanup title references (HO) -) -\c@section@level=\count124 -) -LaTeX Info: Redefining \ref on input line 68. -LaTeX Info: Redefining \pageref on input line 68. -LaTeX Info: Redefining \nameref on input line 68. - -(./FOCUS_Z.out) (./FOCUS_Z.out) -\@outlinefile=\write4 -\openout4 = `FOCUS_Z.out'. - -LaTeX Font Info: Try loading font information for U+msa on input line 81. - -(/usr/share/texlive/texmf-dist/tex/latex/amsfonts/umsa.fd -File: umsa.fd 2013/01/14 v3.01 AMS symbols A -) -LaTeX Font Info: Try loading font information for U+msb on input line 81. - -(/usr/share/texlive/texmf-dist/tex/latex/amsfonts/umsb.fd -File: umsb.fd 2013/01/14 v3.01 AMS symbols B -) -LaTeX Font Info: Try loading font information for U+lasy on input line 81. - -(/usr/share/texlive/texmf-dist/tex/latex/base/ulasy.fd -File: ulasy.fd 1998/08/17 v2.2e LaTeX symbol font definitions -) [0 - -{/var/lib/texmf/fonts/map/pdftex/updmap/pdftex.map}] (./FOCUS_Z.toc) -\tf@toc=\write5 -\openout5 = `FOCUS_Z.toc'. - -Package color Info: Redefining color shadecolor on input line 96. -LaTeX Font Info: Try loading font information for T1+aett on input line 97. - -(/usr/share/texlive/texmf-dist/tex/latex/ae/t1aett.fd -File: t1aett.fd 1997/11/16 Font definitions for T1/aett. -) - -LaTeX Font Warning: Font shape `T1/aett/bx/n' undefined -(Font) using `T1/aett/m/n' instead on input line 98. - -[1 - -] -Package color Info: Redefining color shadecolor on input line 140. -LaTeX Font Info: Try loading font information for TS1+aett on input line 147 -. - (/usr/share/R/share/texmf/tex/latex/ts1aett.fd -File: ts1aett.fd -) -LaTeX Font Info: Try loading font information for TS1+cmtt on input line 147 -. - -(/usr/share/texlive/texmf-dist/tex/latex/base/ts1cmtt.fd -File: ts1cmtt.fd 2014/09/29 v2.5h Standard LaTeX font definitions -) -LaTeX Font Info: Font shape `TS1/aett/m/n' in size <12> not available -(Font) Font shape `TS1/cmtt/m/n' tried instead on input line 147. - -Overfull \hbox (57.39793pt too wide) in paragraph at lines 147--147 -[]\T1/aett/bx/n/12 ## make[1]: warning: jobserver unavailable: using -j1. Add -\TS1/cmtt/m/n/12 '\T1/aett/bx/n/12 +\TS1/cmtt/m/n/12 ' \T1/aett/bx/n/12 to pare -nt make rule.[] - [] - - -Overfull \hbox (4.58922pt too wide) in paragraph at lines 150--150 -[]\T1/aett/m/it/12 ## Suc-cess-fully com-piled dif-fer-en-tial equa-tion model -from auto-generated C - [] - -<figure/FOCUS_2006_Z_fits_1-1.pdf, id=42, 505.89pt x 433.62pt> -File: figure/FOCUS_2006_Z_fits_1-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_1-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_1-1.pdf used on input line 15 -5. -(pdftex.def) Requested size: 460.72124pt x 394.91241pt. - [2] [3 <./figure/FOCUS_2006_Z_fits_1-1.pdf>] -Package color Info: Redefining color shadecolor on input line 186. - -Overfull \hbox (57.39793pt too wide) in paragraph at lines 194--194 -[]\T1/aett/bx/n/12 ## make[1]: warning: jobserver unavailable: using -j1. Add -\TS1/cmtt/m/n/12 '\T1/aett/bx/n/12 +\TS1/cmtt/m/n/12 ' \T1/aett/bx/n/12 to pare -nt make rule.[] - [] - - -Overfull \hbox (4.58922pt too wide) in paragraph at lines 197--197 -[]\T1/aett/m/it/12 ## Suc-cess-fully com-piled dif-fer-en-tial equa-tion model -from auto-generated C - [] - -<figure/FOCUS_2006_Z_fits_2-1.pdf, id=59, 505.89pt x 433.62pt> -File: figure/FOCUS_2006_Z_fits_2-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_2-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_2-1.pdf used on input line 20 -2. -(pdftex.def) Requested size: 460.72124pt x 394.91241pt. - [4] [5 <./figure/FOCUS_2006_Z_fits_2-1.pdf>] -Package color Info: Redefining color shadecolor on input line 237. - -Overfull \hbox (57.39793pt too wide) in paragraph at lines 244--244 -[]\T1/aett/bx/n/12 ## make[1]: warning: jobserver unavailable: using -j1. Add -\TS1/cmtt/m/n/12 '\T1/aett/bx/n/12 +\TS1/cmtt/m/n/12 ' \T1/aett/bx/n/12 to pare -nt make rule.[] - [] - - -Overfull \hbox (4.58922pt too wide) in paragraph at lines 247--247 -[]\T1/aett/m/it/12 ## Suc-cess-fully com-piled dif-fer-en-tial equa-tion model -from auto-generated C - [] - -<figure/FOCUS_2006_Z_fits_3-1.pdf, id=76, 505.89pt x 433.62pt> -File: figure/FOCUS_2006_Z_fits_3-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_3-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_3-1.pdf used on input line 25 -2. -(pdftex.def) Requested size: 460.72124pt x 394.91241pt. - [6] [7 <./figure/FOCUS_2006_Z_fits_3-1.pdf>] -Package color Info: Redefining color shadecolor on input line 281. - -Overfull \hbox (57.39793pt too wide) in paragraph at lines 289--289 -[]\T1/aett/bx/n/12 ## make[1]: warning: jobserver unavailable: using -j1. Add -\TS1/cmtt/m/n/12 '\T1/aett/bx/n/12 +\TS1/cmtt/m/n/12 ' \T1/aett/bx/n/12 to pare -nt make rule.[] - [] - - -Overfull \hbox (4.58922pt too wide) in paragraph at lines 292--292 -[]\T1/aett/m/it/12 ## Suc-cess-fully com-piled dif-fer-en-tial equa-tion model -from auto-generated C - [] - -<figure/FOCUS_2006_Z_fits_5-1.pdf, id=98, 505.89pt x 505.89pt> -File: figure/FOCUS_2006_Z_fits_5-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_5-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_5-1.pdf used on input line 29 -7. -(pdftex.def) Requested size: 460.72124pt x 460.73112pt. - [8] -Package color Info: Redefining color shadecolor on input line 306. - -Overfull \hbox (57.39793pt too wide) in paragraph at lines 316--316 -[]\T1/aett/bx/n/12 ## make[1]: warning: jobserver unavailable: using -j1. Add -\TS1/cmtt/m/n/12 '\T1/aett/bx/n/12 +\TS1/cmtt/m/n/12 ' \T1/aett/bx/n/12 to pare -nt make rule.[] - [] - - -Overfull \hbox (4.58922pt too wide) in paragraph at lines 319--319 -[]\T1/aett/m/it/12 ## Suc-cess-fully com-piled dif-fer-en-tial equa-tion model -from auto-generated C - [] - - -Underfull \vbox (badness 10000) detected at line 325 - [] - -[9 <./figure/FOCUS_2006_Z_fits_5-1.pdf>] -<figure/FOCUS_2006_Z_fits_6-1.pdf, id=114, 505.89pt x 578.16pt> -File: figure/FOCUS_2006_Z_fits_6-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_6-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_6-1.pdf used on input line 32 -6. -(pdftex.def) Requested size: 460.72124pt x 526.54988pt. - [10] -Underfull \vbox (badness 3229) detected at line 364 - [] - -[11 <./figure/FOCUS_2006_Z_fits_6-1.pdf>] -Package color Info: Redefining color shadecolor on input line 383. - -Overfull \hbox (57.39793pt too wide) in paragraph at lines 392--392 -[]\T1/aett/bx/n/12 ## make[1]: warning: jobserver unavailable: using -j1. Add -\TS1/cmtt/m/n/12 '\T1/aett/bx/n/12 +\TS1/cmtt/m/n/12 ' \T1/aett/bx/n/12 to pare -nt make rule.[] - [] - - -Overfull \hbox (4.58922pt too wide) in paragraph at lines 395--395 -[]\T1/aett/m/it/12 ## Suc-cess-fully com-piled dif-fer-en-tial equa-tion model -from auto-generated C - [] - -[12] <figure/FOCUS_2006_Z_fits_7-1.pdf, id=136, 505.89pt x 578.16pt> -File: figure/FOCUS_2006_Z_fits_7-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_7-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_7-1.pdf used on input line 40 -0. -(pdftex.def) Requested size: 460.72124pt x 526.54988pt. - [13] -Package color Info: Redefining color shadecolor on input line 415. - [14 <./figure/FOCUS_2006_Z_fits_7-1.pdf>] -Overfull \hbox (57.39793pt too wide) in paragraph at lines 423--423 -[]\T1/aett/bx/n/12 ## make[1]: warning: jobserver unavailable: using -j1. Add -\TS1/cmtt/m/n/12 '\T1/aett/bx/n/12 +\TS1/cmtt/m/n/12 ' \T1/aett/bx/n/12 to pare -nt make rule.[] - [] - - -Overfull \hbox (4.58922pt too wide) in paragraph at lines 426--426 -[]\T1/aett/m/it/12 ## Suc-cess-fully com-piled dif-fer-en-tial equa-tion model -from auto-generated C - [] - -<figure/FOCUS_2006_Z_fits_9-1.pdf, id=153, 505.89pt x 578.16pt> -File: figure/FOCUS_2006_Z_fits_9-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_9-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_9-1.pdf used on input line 43 -1. -(pdftex.def) Requested size: 460.72124pt x 526.54988pt. - [15] -Package color Info: Redefining color shadecolor on input line 442. - [16 <./figure/FOCUS_2006_Z_fits_9-1.pdf>] -Overfull \hbox (57.39793pt too wide) in paragraph at lines 451--451 -[]\T1/aett/bx/n/12 ## make[1]: warning: jobserver unavailable: using -j1. Add -\TS1/cmtt/m/n/12 '\T1/aett/bx/n/12 +\TS1/cmtt/m/n/12 ' \T1/aett/bx/n/12 to pare -nt make rule.[] - [] - - -Overfull \hbox (4.58922pt too wide) in paragraph at lines 454--454 -[]\T1/aett/m/it/12 ## Suc-cess-fully com-piled dif-fer-en-tial equa-tion model -from auto-generated C - [] - -<figure/FOCUS_2006_Z_fits_10-1.pdf, id=169, 505.89pt x 578.16pt> -File: figure/FOCUS_2006_Z_fits_10-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_10-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_10-1.pdf used on input line 4 -61. -(pdftex.def) Requested size: 460.72124pt x 526.54988pt. - [17] -Package color Info: Redefining color shadecolor on input line 470. - -Overfull \hbox (57.39793pt too wide) in paragraph at lines 479--479 -[]\T1/aett/bx/n/12 ## make[1]: warning: jobserver unavailable: using -j1. Add -\TS1/cmtt/m/n/12 '\T1/aett/bx/n/12 +\TS1/cmtt/m/n/12 ' \T1/aett/bx/n/12 to pare -nt make rule.[] - [] - - -Overfull \hbox (4.58922pt too wide) in paragraph at lines 482--482 -[]\T1/aett/m/it/12 ## Suc-cess-fully com-piled dif-fer-en-tial equa-tion model -from auto-generated C - [] - - -Underfull \vbox (badness 3229) detected at line 488 - [] - -[18 <./figure/FOCUS_2006_Z_fits_10-1.pdf>] -<figure/FOCUS_2006_Z_fits_11-1.pdf, id=186, 505.89pt x 578.16pt> -File: figure/FOCUS_2006_Z_fits_11-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_11-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_11-1.pdf used on input line 4 -89. -(pdftex.def) Requested size: 460.72124pt x 526.54988pt. - [19] -Package color Info: Redefining color shadecolor on input line 499. - -Underfull \vbox (badness 3229) detected at line 508 - [] - -[20 <./figure/FOCUS_2006_Z_fits_11-1.pdf>] -<figure/FOCUS_2006_Z_fits_11a-1.pdf, id=202, 505.89pt x 505.89pt> -File: figure/FOCUS_2006_Z_fits_11a-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_11a-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_11a-1.pdf used on input line -509. -(pdftex.def) Requested size: 460.72124pt x 460.73112pt. -Package color Info: Redefining color shadecolor on input line 521. - [21 <./figure/FOCUS_2006_Z_fits_11a-1.pdf>] <figure/FOCUS_2006_Z_fits_11b-1.pd -f, id=214, 505.89pt x 505.89pt> -File: figure/FOCUS_2006_Z_fits_11b-1.pdf Graphic file (type pdf) - -<use figure/FOCUS_2006_Z_fits_11b-1.pdf> -Package pdftex.def Info: figure/FOCUS_2006_Z_fits_11b-1.pdf used on input line -526. -(pdftex.def) Requested size: 460.72124pt x 460.73112pt. -Package color Info: Redefining color shadecolor on input line 533. - [22 <./figure/FOCUS_2006_Z_fits_11b-1.pdf>] (./FOCUS_Z.bbl) -Package atveryend Info: Empty hook `BeforeClearDocument' on input line 565. - [23] -Package atveryend Info: Empty hook `AfterLastShipout' on input line 565. - (./FOCUS_Z.aux) -Package atveryend Info: Executing hook `AtVeryEndDocument' on input line 565. -Package atveryend Info: Executing hook `AtEndAfterFileList' on input line 565. -Package rerunfilecheck Info: File `FOCUS_Z.out' has not changed. -(rerunfilecheck) Checksum: B13DB9712199BAA629673E11D2FD6F47;261. - - -LaTeX Font Warning: Some font shapes were not available, defaults substituted. - -Package atveryend Info: Empty hook `AtVeryVeryEnd' on input line 565. - ) -Here is how much of TeX's memory you used: - 7809 strings out of 494895 - 112616 string characters out of 6177381 - 189876 words of memory out of 5000000 - 10805 multiletter control sequences out of 15000+600000 - 43056 words of font info for 107 fonts, out of 8000000 for 9000 - 59 hyphenation exceptions out of 8191 - 31i,8n,28p,354b,380s stack positions out of 10000i,500n,10000p,200000b,80000s - </home/jranke/.texmf-var/fonts/pk/ljfour/jknappen/ec/tctt1200.600pk></usr/sh -are/texlive/texmf-dist/fonts/type1/public/amsfonts/cm/cmbx12.pfb></usr/share/te -xlive/texmf-dist/fonts/type1/public/amsfonts/cm/cmitt10.pfb></usr/share/texlive -/texmf-dist/fonts/type1/public/amsfonts/cm/cmmi12.pfb></usr/share/texlive/texmf --dist/fonts/type1/public/amsfonts/cm/cmr10.pfb></usr/share/texlive/texmf-dist/f -onts/type1/public/amsfonts/cm/cmr12.pfb></usr/share/texlive/texmf-dist/fonts/ty -pe1/public/amsfonts/cm/cmr17.pfb></usr/share/texlive/texmf-dist/fonts/type1/pub -lic/amsfonts/cm/cmr7.pfb></usr/share/texlive/texmf-dist/fonts/type1/public/amsf -onts/cm/cmr8.pfb></usr/share/texlive/texmf-dist/fonts/type1/public/amsfonts/cm/ -cmti12.pfb></usr/share/texlive/texmf-dist/fonts/type1/public/amsfonts/cm/cmtt10 -.pfb></usr/share/texlive/texmf-dist/fonts/type1/public/amsfonts/cm/cmtt12.pfb> -Output written on FOCUS_Z.pdf (24 pages, 241995 bytes). -PDF statistics: - 281 PDF objects out of 1000 (max. 8388607) - 218 compressed objects within 3 object streams - 33 named destinations out of 1000 (max. 500000) - 88 words of extra memory for PDF output out of 10000 (max. 10000000) - diff --git a/docs/articles/FOCUS_Z.out b/docs/articles/FOCUS_Z.out deleted file mode 100644 index 61a86d0f..00000000 --- a/docs/articles/FOCUS_Z.out +++ /dev/null @@ -1,4 +0,0 @@ -\BOOKMARK [1][-]{section.1}{The data}{}% 1 -\BOOKMARK [1][-]{section.2}{Parent compound and one metabolite}{}% 2 -\BOOKMARK [1][-]{section.3}{Including metabolites Z2 and Z3}{}% 3 -\BOOKMARK [1][-]{section.4}{Using the SFORB model for parent and metabolites}{}% 4 diff --git a/docs/articles/FOCUS_Z.tex b/docs/articles/FOCUS_Z.tex deleted file mode 100644 index f1886acd..00000000 --- a/docs/articles/FOCUS_Z.tex +++ /dev/null @@ -1,566 +0,0 @@ -%\VignetteIndexEntry{Example evaluation of FOCUS dataset Z} -%\VignetteEngine{knitr::knitr} -\documentclass[12pt,a4paper]{article}\usepackage[]{graphicx}\usepackage[]{color} -%% maxwidth is the original width if it is less than linewidth -%% otherwise use linewidth (to make sure the graphics do not exceed the margin) -\makeatletter -\def\maxwidth{ % - \ifdim\Gin@nat@width>\linewidth - \linewidth - \else - \Gin@nat@width - \fi -} -\makeatother - -\definecolor{fgcolor}{rgb}{0.345, 0.345, 0.345} -\newcommand{\hlnum}[1]{\textcolor[rgb]{0.686,0.059,0.569}{#1}}% -\newcommand{\hlstr}[1]{\textcolor[rgb]{0.192,0.494,0.8}{#1}}% -\newcommand{\hlcom}[1]{\textcolor[rgb]{0.678,0.584,0.686}{\textit{#1}}}% -\newcommand{\hlopt}[1]{\textcolor[rgb]{0,0,0}{#1}}% -\newcommand{\hlstd}[1]{\textcolor[rgb]{0.345,0.345,0.345}{#1}}% -\newcommand{\hlkwa}[1]{\textcolor[rgb]{0.161,0.373,0.58}{\textbf{#1}}}% -\newcommand{\hlkwb}[1]{\textcolor[rgb]{0.69,0.353,0.396}{#1}}% -\newcommand{\hlkwc}[1]{\textcolor[rgb]{0.333,0.667,0.333}{#1}}% -\newcommand{\hlkwd}[1]{\textcolor[rgb]{0.737,0.353,0.396}{\textbf{#1}}}% -\let\hlipl\hlkwb - -\usepackage{framed} -\makeatletter -\newenvironment{kframe}{% - \def\at@end@of@kframe{}% - \ifinner\ifhmode% - \def\at@end@of@kframe{\end{minipage}}% - \begin{minipage}{\columnwidth}% - \fi\fi% - \def\FrameCommand##1{\hskip\@totalleftmargin \hskip-\fboxsep - \colorbox{shadecolor}{##1}\hskip-\fboxsep - % There is no \\@totalrightmargin, so: - \hskip-\linewidth \hskip-\@totalleftmargin \hskip\columnwidth}% - \MakeFramed {\advance\hsize-\width - \@totalleftmargin\z@ \linewidth\hsize - \@setminipage}}% - {\par\unskip\endMakeFramed% - \at@end@of@kframe} -\makeatother - -\definecolor{shadecolor}{rgb}{.97, .97, .97} -\definecolor{messagecolor}{rgb}{0, 0, 0} -\definecolor{warningcolor}{rgb}{1, 0, 1} -\definecolor{errorcolor}{rgb}{1, 0, 0} -\newenvironment{knitrout}{}{} % an empty environment to be redefined in TeX - -\usepackage{alltt} -\usepackage{a4wide} -\input{header} -\hypersetup{ - pdftitle = {Example evaluation of FOCUS dataset Z}, - pdfsubject = {Manuscript}, - pdfauthor = {Johannes Ranke}, - colorlinks = {true}, - linkcolor = {blue}, - citecolor = {blue}, - urlcolor = {red}, - hyperindex = {true}, - linktocpage = {true}, -} -\IfFileExists{upquote.sty}{\usepackage{upquote}}{} -\begin{document} - - - -\title{Example evaluation of FOCUS dataset Z} -\author{\textbf{Johannes Ranke} \\[0.5cm] -%EndAName -Wissenschaftlicher Berater\\ -Kronacher Str. 8, 79639 Grenzach-Wyhlen, Germany\\[0.5cm] -and\\[0.5cm] -University of Bremen\\ -} -\maketitle - -\thispagestyle{empty} \setcounter{page}{0} - -\clearpage - -\tableofcontents - -\textbf{Key words}: Kinetics, FOCUS, nonlinear optimisation - -\section{The data} - -The following code defines the example dataset from Appendix 7 to the FOCUS kinetics -report \citep{FOCUSkinetics2011}, p.350. - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlkwd{require}\hlstd{(mkin)} -\end{alltt} - - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Loading required package: mkin}} - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Loading required package: minpack.lm}} - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Loading required package: rootSolve}} - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Loading required package: inline}} - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Loading required package: methods}} - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Loading required package: parallel}}\begin{alltt} -\hlstd{LOD} \hlkwb{=} \hlnum{0.5} -\hlstd{FOCUS_2006_Z} \hlkwb{=} \hlkwd{data.frame}\hlstd{(} - \hlkwc{t} \hlstd{=} \hlkwd{c}\hlstd{(}\hlnum{0}\hlstd{,} \hlnum{0.04}\hlstd{,} \hlnum{0.125}\hlstd{,} \hlnum{0.29}\hlstd{,} \hlnum{0.54}\hlstd{,} \hlnum{1}\hlstd{,} \hlnum{2}\hlstd{,} \hlnum{3}\hlstd{,} \hlnum{4}\hlstd{,} \hlnum{7}\hlstd{,} \hlnum{10}\hlstd{,} \hlnum{14}\hlstd{,} \hlnum{21}\hlstd{,} - \hlnum{42}\hlstd{,} \hlnum{61}\hlstd{,} \hlnum{96}\hlstd{,} \hlnum{124}\hlstd{),} - \hlkwc{Z0} \hlstd{=} \hlkwd{c}\hlstd{(}\hlnum{100}\hlstd{,} \hlnum{81.7}\hlstd{,} \hlnum{70.4}\hlstd{,} \hlnum{51.1}\hlstd{,} \hlnum{41.2}\hlstd{,} \hlnum{6.6}\hlstd{,} \hlnum{4.6}\hlstd{,} \hlnum{3.9}\hlstd{,} \hlnum{4.6}\hlstd{,} \hlnum{4.3}\hlstd{,} \hlnum{6.8}\hlstd{,} - \hlnum{2.9}\hlstd{,} \hlnum{3.5}\hlstd{,} \hlnum{5.3}\hlstd{,} \hlnum{4.4}\hlstd{,} \hlnum{1.2}\hlstd{,} \hlnum{0.7}\hlstd{),} - \hlkwc{Z1} \hlstd{=} \hlkwd{c}\hlstd{(}\hlnum{0}\hlstd{,} \hlnum{18.3}\hlstd{,} \hlnum{29.6}\hlstd{,} \hlnum{46.3}\hlstd{,} \hlnum{55.1}\hlstd{,} \hlnum{65.7}\hlstd{,} \hlnum{39.1}\hlstd{,} \hlnum{36}\hlstd{,} \hlnum{15.3}\hlstd{,} \hlnum{5.6}\hlstd{,} \hlnum{1.1}\hlstd{,} - \hlnum{1.6}\hlstd{,} \hlnum{0.6}\hlstd{,} \hlnum{0.5} \hlopt{*} \hlstd{LOD,} \hlnum{NA}\hlstd{,} \hlnum{NA}\hlstd{,} \hlnum{NA}\hlstd{),} - \hlkwc{Z2} \hlstd{=} \hlkwd{c}\hlstd{(}\hlnum{0}\hlstd{,} \hlnum{NA}\hlstd{,} \hlnum{0.5} \hlopt{*} \hlstd{LOD,} \hlnum{2.6}\hlstd{,} \hlnum{3.8}\hlstd{,} \hlnum{15.3}\hlstd{,} \hlnum{37.2}\hlstd{,} \hlnum{31.7}\hlstd{,} \hlnum{35.6}\hlstd{,} \hlnum{14.5}\hlstd{,} - \hlnum{0.8}\hlstd{,} \hlnum{2.1}\hlstd{,} \hlnum{1.9}\hlstd{,} \hlnum{0.5} \hlopt{*} \hlstd{LOD,} \hlnum{NA}\hlstd{,} \hlnum{NA}\hlstd{,} \hlnum{NA}\hlstd{),} - \hlkwc{Z3} \hlstd{=} \hlkwd{c}\hlstd{(}\hlnum{0}\hlstd{,} \hlnum{NA}\hlstd{,} \hlnum{NA}\hlstd{,} \hlnum{NA}\hlstd{,} \hlnum{NA}\hlstd{,} \hlnum{0.5} \hlopt{*} \hlstd{LOD,} \hlnum{9.2}\hlstd{,} \hlnum{13.1}\hlstd{,} \hlnum{22.3}\hlstd{,} \hlnum{28.4}\hlstd{,} \hlnum{32.5}\hlstd{,} - \hlnum{25.2}\hlstd{,} \hlnum{17.2}\hlstd{,} \hlnum{4.8}\hlstd{,} \hlnum{4.5}\hlstd{,} \hlnum{2.8}\hlstd{,} \hlnum{4.4}\hlstd{))} - -\hlstd{FOCUS_2006_Z_mkin} \hlkwb{<-} \hlkwd{mkin_wide_to_long}\hlstd{(FOCUS_2006_Z)} -\end{alltt} -\end{kframe} -\end{knitrout} - -\section{Parent compound and one metabolite} - -The next step is to set up the models used for the kinetic analysis. As the -simultaneous fit of parent and the first metabolite is usually straightforward, -Step 1 (SFO for parent only) is skipped here. We start with the model 2a, -with formation and decline of metabolite Z1 and the pathway from parent -directly to sink included (default in mkin). - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlstd{Z.2a} \hlkwb{<-} \hlkwd{mkinmod}\hlstd{(}\hlkwc{Z0} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z1"}\hlstd{),} - \hlkwc{Z1} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{))} -\end{alltt} -\begin{verbatim} -## make[1]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. -\end{verbatim} - - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Successfully compiled differential equation model from auto-generated C code.}}\begin{alltt} -\hlstd{m.Z.2a} \hlkwb{<-} \hlkwd{mkinfit}\hlstd{(Z.2a, FOCUS_2006_Z_mkin,} \hlkwc{quiet} \hlstd{=} \hlnum{TRUE}\hlstd{)} -\hlkwd{plot_sep}\hlstd{(m.Z.2a)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_1-1} -\begin{kframe}\begin{alltt} -\hlkwd{summary}\hlstd{(m.Z.2a,} \hlkwc{data} \hlstd{=} \hlnum{FALSE}\hlstd{)}\hlopt{$}\hlstd{bpar} -\end{alltt} -\begin{verbatim} -## Estimate se_notrans t value Pr(>t) -## Z0_0 9.701488e+01 3.55313691 2.730401e+01 1.679214e-21 -## k_Z0_sink 1.281376e-11 0.22689470 5.647447e-11 5.000000e-01 -## k_Z0_Z1 2.236006e+00 0.16507604 1.354531e+01 7.396594e-14 -## k_Z1_sink 4.821248e-01 0.06585369 7.321150e+00 3.552015e-08 -## Lower Upper -## Z0_0 91.4058170 102.6239462 -## k_Z0_sink 0.0000000 Inf -## k_Z0_Z1 1.8419826 2.7143172 -## k_Z1_sink 0.4005856 0.5802613 -\end{verbatim} -\end{kframe} -\end{knitrout} - -As obvious from the parameter summary (the \texttt{bpar} component of the -summary), the kinetic rate constant from parent compound Z to sink -is negligible. Accordingly, the exact magnitude of the fitted parameter -\texttt{log k\_Z0\_sink} is ill-defined and the covariance matrix is not -returned (not shown, would be visible in the complete summary). -This suggests, in agreement with the analysis in the FOCUS kinetics report, to -simplify the model by removing the pathway to sink. - -A similar result can be obtained when formation fractions are used in the model -formulation: - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlstd{Z.2a.ff} \hlkwb{<-} \hlkwd{mkinmod}\hlstd{(}\hlkwc{Z0} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z1"}\hlstd{),} - \hlkwc{Z1} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{),} - \hlkwc{use_of_ff} \hlstd{=} \hlstr{"max"}\hlstd{)} -\end{alltt} -\begin{verbatim} -## make[1]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. -\end{verbatim} - - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Successfully compiled differential equation model from auto-generated C code.}}\begin{alltt} -\hlstd{m.Z.2a.ff} \hlkwb{<-} \hlkwd{mkinfit}\hlstd{(Z.2a.ff, FOCUS_2006_Z_mkin,} \hlkwc{quiet} \hlstd{=} \hlnum{TRUE}\hlstd{)} -\hlkwd{plot_sep}\hlstd{(m.Z.2a.ff)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_2-1} -\begin{kframe}\begin{alltt} -\hlkwd{summary}\hlstd{(m.Z.2a.ff,} \hlkwc{data} \hlstd{=} \hlnum{FALSE}\hlstd{)}\hlopt{$}\hlstd{bpar} -\end{alltt} -\begin{verbatim} -## Estimate se_notrans t value Pr(>t) Lower -## Z0_0 97.0148812 3.55314944 27.303912 1.679369e-21 91.3287912 -## k_Z0 2.2360064 0.21684747 10.311425 3.661846e-11 1.8052909 -## k_Z1 0.4821248 0.06585372 7.321147 3.552045e-08 0.3996826 -## f_Z0_to_Z1 1.0000000 0.10147342 9.854798 9.707056e-11 0.0000000 -## Upper -## Z0_0 102.7009713 -## k_Z0 2.7694843 -## k_Z1 0.5815722 -## f_Z0_to_Z1 1.0000000 -\end{verbatim} -\end{kframe} -\end{knitrout} - -Here, the ilr transformed formation fraction fitted in the model takes a very -large value, and the backtransformed formation fraction from parent Z to Z1 is -practically unity. Again, the covariance matrix is not returned as the model is -overparameterised. - -The simplified model is obtained by setting the list component \texttt{sink} to -\texttt{FALSE}.\footnote{If the model formulation without formation fractions -is used, the same effect can be obtained by fixing the parameter \texttt{k\_Z\_sink} -to a value of zero.} - -In the following, we use the parameterisation with formation fractions in order -to be able to compare with the results in the FOCUS guidance, and as it -makes it easier to use parameters obtained in a previous fit when adding a further -metabolite. - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlstd{Z.3} \hlkwb{<-} \hlkwd{mkinmod}\hlstd{(}\hlkwc{Z0} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z1"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z1} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{),} \hlkwc{use_of_ff} \hlstd{=} \hlstr{"max"}\hlstd{)} -\end{alltt} -\begin{verbatim} -## make[1]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. -\end{verbatim} - - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Successfully compiled differential equation model from auto-generated C code.}}\begin{alltt} -\hlstd{m.Z.3} \hlkwb{<-} \hlkwd{mkinfit}\hlstd{(Z.3, FOCUS_2006_Z_mkin,} \hlkwc{quiet} \hlstd{=} \hlnum{TRUE}\hlstd{)} -\hlkwd{plot_sep}\hlstd{(m.Z.3)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_3-1} -\begin{kframe}\begin{alltt} -\hlkwd{summary}\hlstd{(m.Z.3,} \hlkwc{data} \hlstd{=} \hlnum{FALSE}\hlstd{)}\hlopt{$}\hlstd{bpar} -\end{alltt} -\begin{verbatim} -## Estimate se_notrans t value Pr(>t) Lower -## Z0_0 97.0148815 2.68177093 36.17568 2.363587e-25 91.5215237 -## k_Z0 2.2360064 0.14686110 15.22531 2.246514e-15 1.9545310 -## k_Z1 0.4821248 0.04268712 11.29439 3.068581e-12 0.4021552 -## Upper -## Z0_0 102.5082392 -## k_Z0 2.5580177 -## k_Z1 0.5779966 -\end{verbatim} -\end{kframe} -\end{knitrout} - -As there is only one transformation product for Z0 and no pathway -to sink, the formation fraction is internally fixed to unity. - -\section{Including metabolites Z2 and Z3} - -As suggested in the FOCUS report, the pathway to sink was removed for metabolite Z1 as -well in the next step. While this step appears questionable on the basis of the above results, it -is followed here for the purpose of comparison. Also, in the FOCUS report, it is -assumed that there is additional empirical evidence that Z1 quickly and exclusively -hydrolyses to Z2. - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlstd{Z.5} \hlkwb{<-} \hlkwd{mkinmod}\hlstd{(}\hlkwc{Z0} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z1"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z1} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z2"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z2} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{),} \hlkwc{use_of_ff} \hlstd{=} \hlstr{"max"}\hlstd{)} -\end{alltt} -\begin{verbatim} -## make[1]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. -\end{verbatim} - - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Successfully compiled differential equation model from auto-generated C code.}}\begin{alltt} -\hlstd{m.Z.5} \hlkwb{<-} \hlkwd{mkinfit}\hlstd{(Z.5, FOCUS_2006_Z_mkin,} \hlkwc{quiet} \hlstd{=} \hlnum{TRUE}\hlstd{)} -\hlkwd{plot_sep}\hlstd{(m.Z.5)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_5-1} - -\end{knitrout} - -Finally, metabolite Z3 is added to the model. We use the optimised -differential equation parameter values from the previous fit in order to -accelerate the optimization. - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlstd{Z.FOCUS} \hlkwb{<-} \hlkwd{mkinmod}\hlstd{(}\hlkwc{Z0} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z1"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z1} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z2"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z2} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z3"}\hlstd{),} - \hlkwc{Z3} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{),} - \hlkwc{use_of_ff} \hlstd{=} \hlstr{"max"}\hlstd{)} -\end{alltt} -\begin{verbatim} -## make[1]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. -\end{verbatim} - - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Successfully compiled differential equation model from auto-generated C code.}}\begin{alltt} -\hlstd{m.Z.FOCUS} \hlkwb{<-} \hlkwd{mkinfit}\hlstd{(Z.FOCUS, FOCUS_2006_Z_mkin,} - \hlkwc{parms.ini} \hlstd{= m.Z.5}\hlopt{$}\hlstd{bparms.ode,} - \hlkwc{quiet} \hlstd{=} \hlnum{TRUE}\hlstd{)} -\hlkwd{plot_sep}\hlstd{(m.Z.FOCUS)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_6-1} -\begin{kframe}\begin{alltt} -\hlkwd{summary}\hlstd{(m.Z.FOCUS,} \hlkwc{data} \hlstd{=} \hlnum{FALSE}\hlstd{)}\hlopt{$}\hlstd{bpar} -\end{alltt} -\begin{verbatim} -## Estimate se_notrans t value Pr(>t) Lower -## Z0_0 96.83849566 2.05886133 47.034977 5.583742e-44 92.70517559 -## k_Z0 2.21540897 0.11813046 18.753919 7.744034e-25 1.99051134 -## k_Z1 0.47829896 0.02928763 16.331089 3.333376e-22 0.42297603 -## k_Z2 0.45161653 0.04421268 10.214638 3.110936e-14 0.37103495 -## k_Z3 0.05869343 0.01429485 4.105914 7.285393e-05 0.03599566 -## f_Z2_to_Z3 0.47150952 0.05705233 8.264510 2.809889e-11 0.36038193 -## Upper -## Z0_0 100.97181573 -## k_Z0 2.46571661 -## k_Z1 0.54085782 -## k_Z2 0.54969886 -## k_Z3 0.09570371 -## f_Z2_to_Z3 0.58553462 -\end{verbatim} -\begin{alltt} -\hlkwd{endpoints}\hlstd{(m.Z.FOCUS)} -\end{alltt} -\begin{verbatim} -## $ff -## Z2_Z3 Z2_sink -## 0.4715095 0.5284905 -## -## $SFORB -## logical(0) -## -## $distimes -## DT50 DT90 -## Z0 0.3128755 1.039350 -## Z1 1.4491923 4.814113 -## Z2 1.5348136 5.098540 -## Z3 11.8096217 39.230714 -\end{verbatim} -\end{kframe} -\end{knitrout} - -This fit corresponds to the final result chosen in Appendix 7 of the FOCUS -report. Confidence intervals returned by mkin are based on internally -transformed parameters, however. - -\section{Using the SFORB model for parent and metabolites} - -As the FOCUS report states, there is a certain tailing of the time course of metabolite -Z3. Also, the time course of the parent compound is not fitted very well using the -SFO model, as residues at a certain low level remain. - -Therefore, an additional model is offered here, using the single first-order -reversible binding (SFORB) model for metabolite Z3. As expected, the $\chi^2$ -error level is lower for metabolite Z3 using this model and the graphical -fit for Z3 is improved. However, the covariance matrix is not returned. - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlstd{Z.mkin.1} \hlkwb{<-} \hlkwd{mkinmod}\hlstd{(}\hlkwc{Z0} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z1"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z1} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z2"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z2} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z3"}\hlstd{),} - \hlkwc{Z3} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFORB"}\hlstd{))} -\end{alltt} -\begin{verbatim} -## make[1]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. -\end{verbatim} - - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Successfully compiled differential equation model from auto-generated C code.}}\begin{alltt} -\hlstd{m.Z.mkin.1} \hlkwb{<-} \hlkwd{mkinfit}\hlstd{(Z.mkin.1, FOCUS_2006_Z_mkin,} \hlkwc{quiet} \hlstd{=} \hlnum{TRUE}\hlstd{)} -\hlkwd{plot_sep}\hlstd{(m.Z.mkin.1)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_7-1} -\begin{kframe}\begin{alltt} -\hlkwd{summary}\hlstd{(m.Z.mkin.1,} \hlkwc{data} \hlstd{=} \hlnum{FALSE}\hlstd{)}\hlopt{$}\hlstd{cov.unscaled} -\end{alltt} -\begin{verbatim} -## NULL -\end{verbatim} -\end{kframe} -\end{knitrout} - -Therefore, a further stepwise model building is performed starting from the -stage of parent and two metabolites, starting from the assumption that the model -fit for the parent compound can be improved by using the SFORB model. - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlstd{Z.mkin.3} \hlkwb{<-} \hlkwd{mkinmod}\hlstd{(}\hlkwc{Z0} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFORB"}\hlstd{,} \hlstr{"Z1"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z1} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z2"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z2} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{))} -\end{alltt} -\begin{verbatim} -## make[1]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. -\end{verbatim} - - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Successfully compiled differential equation model from auto-generated C code.}}\begin{alltt} -\hlstd{m.Z.mkin.3} \hlkwb{<-} \hlkwd{mkinfit}\hlstd{(Z.mkin.3, FOCUS_2006_Z_mkin,} \hlkwc{quiet} \hlstd{=} \hlnum{TRUE}\hlstd{)} -\hlkwd{plot_sep}\hlstd{(m.Z.mkin.3)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_9-1} - -\end{knitrout} - -This results in a much better representation of the behaviour of the parent -compound Z0. - -Finally, Z3 is added as well. These models appear overparameterised (no -covariance matrix returned) if the sink for Z1 is left in the models. - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlstd{Z.mkin.4} \hlkwb{<-} \hlkwd{mkinmod}\hlstd{(}\hlkwc{Z0} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFORB"}\hlstd{,} \hlstr{"Z1"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z1} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z2"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z2} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z3"}\hlstd{),} - \hlkwc{Z3} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{))} -\end{alltt} -\begin{verbatim} -## make[1]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. -\end{verbatim} - - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Successfully compiled differential equation model from auto-generated C code.}}\begin{alltt} -\hlstd{m.Z.mkin.4} \hlkwb{<-} \hlkwd{mkinfit}\hlstd{(Z.mkin.4, FOCUS_2006_Z_mkin,} - \hlkwc{parms.ini} \hlstd{= m.Z.mkin.3}\hlopt{$}\hlstd{bparms.ode,} - \hlkwc{quiet} \hlstd{=} \hlnum{TRUE}\hlstd{)} -\hlkwd{plot_sep}\hlstd{(m.Z.mkin.4)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_10-1} - -\end{knitrout} - -The error level of the fit, but especially of metabolite Z3, can be improved if -the SFORB model is chosen for this metabolite, as this model is capable of -representing the tailing of the metabolite decline phase. - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlstd{Z.mkin.5} \hlkwb{<-} \hlkwd{mkinmod}\hlstd{(}\hlkwc{Z0} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFORB"}\hlstd{,} \hlstr{"Z1"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z1} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z2"}\hlstd{,} \hlkwc{sink} \hlstd{=} \hlnum{FALSE}\hlstd{),} - \hlkwc{Z2} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFO"}\hlstd{,} \hlstr{"Z3"}\hlstd{),} - \hlkwc{Z3} \hlstd{=} \hlkwd{mkinsub}\hlstd{(}\hlstr{"SFORB"}\hlstd{))} -\end{alltt} -\begin{verbatim} -## make[1]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. -\end{verbatim} - - -{\ttfamily\noindent\itshape\color{messagecolor}{\#\# Successfully compiled differential equation model from auto-generated C code.}}\begin{alltt} -\hlstd{m.Z.mkin.5} \hlkwb{<-} \hlkwd{mkinfit}\hlstd{(Z.mkin.5, FOCUS_2006_Z_mkin,} - \hlkwc{parms.ini} \hlstd{= m.Z.mkin.4}\hlopt{$}\hlstd{bparms.ode[}\hlnum{1}\hlopt{:}\hlnum{4}\hlstd{],} - \hlkwc{quiet} \hlstd{=} \hlnum{TRUE}\hlstd{)} -\hlkwd{plot_sep}\hlstd{(m.Z.mkin.5)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_11-1} - -\end{knitrout} - -The summary view of the backtransformed parameters shows that we get no -confidence intervals due to overparameterisation. As the optimized -\texttt{k\_Z3\_bound\_free} is excessively small, it seems reasonable to fix it to -zero. - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlstd{m.Z.mkin.5a} \hlkwb{<-} \hlkwd{mkinfit}\hlstd{(Z.mkin.5, FOCUS_2006_Z_mkin,} - \hlkwc{parms.ini} \hlstd{=} \hlkwd{c}\hlstd{(m.Z.mkin.5}\hlopt{$}\hlstd{bparms.ode[}\hlnum{1}\hlopt{:}\hlnum{7}\hlstd{],} - \hlkwc{k_Z3_bound_free} \hlstd{=} \hlnum{0}\hlstd{),} - \hlkwc{fixed_parms} \hlstd{=} \hlstr{"k_Z3_bound_free"}\hlstd{,} - \hlkwc{quiet} \hlstd{=} \hlnum{TRUE}\hlstd{)} -\hlkwd{plot_sep}\hlstd{(m.Z.mkin.5a)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_11a-1} - -\end{knitrout} - -As expected, the residual plots for Z0 and Z3 are more random than in the case of the -all SFO model for which they were shown above. In conclusion, the model -\texttt{Z.mkin.5a} is proposed as the best-fit model for the dataset from -Appendix 7 of the FOCUS report. - -A graphical representation of the confidence intervals can finally be obtained. - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlkwd{mkinparplot}\hlstd{(m.Z.mkin.5a)} -\end{alltt} -\end{kframe} -\includegraphics[width=\maxwidth]{figure/FOCUS_2006_Z_fits_11b-1} - -\end{knitrout} - -The endpoints obtained with this model are - -\begin{knitrout} -\definecolor{shadecolor}{rgb}{0.969, 0.969, 0.969}\color{fgcolor}\begin{kframe} -\begin{alltt} -\hlkwd{endpoints}\hlstd{(m.Z.mkin.5a)} -\end{alltt} -\begin{verbatim} -## $ff -## Z0_free_Z1 Z1_Z2 Z2_sink Z2_Z3_free Z3_free_sink -## 1.0000000 1.0000000 0.4634431 0.5365569 1.0000000 -## -## $SFORB -## Z0_b1 Z0_b2 Z3_b1 Z3_b2 -## 2.447138640 0.007512589 0.080007099 0.000000000 -## -## $distimes -## DT50 DT90 DT50_Z0_b1 DT50_Z0_b2 DT50_Z3_b1 DT50_Z3_b2 -## Z0 0.3042972 1.184811 0.283248 92.26476 NA NA -## Z1 1.5147787 5.031986 NA NA NA NA -## Z2 1.6413857 5.452565 NA NA NA NA -## Z3 NA NA NA NA 8.663571 Inf -\end{verbatim} -\end{kframe} -\end{knitrout} - -It is clear the degradation rate of Z3 towards the end of the experiment -is very low as DT50\_Z3\_b2 (the second Eigenvalue of the system of two differential -equations representing the SFORB system for Z3, corresponding to the slower rate -constant of the DFOP model) is reported to be infinity. However, this appears -to be a feature of the data. - -\bibliographystyle{plainnat} -\bibliography{references} - -\end{document} -% vim: set foldmethod=syntax: diff --git a/docs/articles/FOCUS_Z.toc b/docs/articles/FOCUS_Z.toc deleted file mode 100644 index ebb3b24a..00000000 --- a/docs/articles/FOCUS_Z.toc +++ /dev/null @@ -1,4 +0,0 @@ -\contentsline {section}{\numberline {1}The data}{1}{section.1} -\contentsline {section}{\numberline {2}Parent compound and one metabolite}{2}{section.2} -\contentsline {section}{\numberline {3}Including metabolites Z2 and Z3}{8}{section.3} -\contentsline {section}{\numberline {4}Using the SFORB model for parent and metabolites}{12}{section.4} diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_10_ad34939f1c4da097e64c6add505f564d.RData b/docs/articles/cache/FOCUS_2006_Z_fits_10_ad34939f1c4da097e64c6add505f564d.RData Binary files differdeleted file mode 100644 index 53e2a7d5..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_10_ad34939f1c4da097e64c6add505f564d.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_10_ad34939f1c4da097e64c6add505f564d.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_10_ad34939f1c4da097e64c6add505f564d.rdb Binary files differdeleted file mode 100644 index a6cdae6f..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_10_ad34939f1c4da097e64c6add505f564d.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_10_ad34939f1c4da097e64c6add505f564d.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_10_ad34939f1c4da097e64c6add505f564d.rdx Binary files differdeleted file mode 100644 index a07dfb62..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_10_ad34939f1c4da097e64c6add505f564d.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11_9a3c490a93568b80d56e768bd4d45f20.RData b/docs/articles/cache/FOCUS_2006_Z_fits_11_9a3c490a93568b80d56e768bd4d45f20.RData Binary files differdeleted file mode 100644 index 7fe16ba7..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11_9a3c490a93568b80d56e768bd4d45f20.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11_9a3c490a93568b80d56e768bd4d45f20.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_11_9a3c490a93568b80d56e768bd4d45f20.rdb Binary files differdeleted file mode 100644 index 1a64b007..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11_9a3c490a93568b80d56e768bd4d45f20.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11_9a3c490a93568b80d56e768bd4d45f20.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_11_9a3c490a93568b80d56e768bd4d45f20.rdx Binary files differdeleted file mode 100644 index 86d9cf65..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11_9a3c490a93568b80d56e768bd4d45f20.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11a_de0f5d38d53d39ab3bf4487eaf6f6bfe.RData b/docs/articles/cache/FOCUS_2006_Z_fits_11a_de0f5d38d53d39ab3bf4487eaf6f6bfe.RData Binary files differdeleted file mode 100644 index bc15e9f0..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11a_de0f5d38d53d39ab3bf4487eaf6f6bfe.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11a_de0f5d38d53d39ab3bf4487eaf6f6bfe.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_11a_de0f5d38d53d39ab3bf4487eaf6f6bfe.rdb Binary files differdeleted file mode 100644 index b4d0ea88..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11a_de0f5d38d53d39ab3bf4487eaf6f6bfe.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11a_de0f5d38d53d39ab3bf4487eaf6f6bfe.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_11a_de0f5d38d53d39ab3bf4487eaf6f6bfe.rdx Binary files differdeleted file mode 100644 index 78c9c03f..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11a_de0f5d38d53d39ab3bf4487eaf6f6bfe.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11b_659cb7280818c6f1fe7ac209dfe2b150.RData b/docs/articles/cache/FOCUS_2006_Z_fits_11b_659cb7280818c6f1fe7ac209dfe2b150.RData Binary files differdeleted file mode 100644 index 87f2545c..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11b_659cb7280818c6f1fe7ac209dfe2b150.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11b_659cb7280818c6f1fe7ac209dfe2b150.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_11b_659cb7280818c6f1fe7ac209dfe2b150.rdb deleted file mode 100644 index e69de29b..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11b_659cb7280818c6f1fe7ac209dfe2b150.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11b_659cb7280818c6f1fe7ac209dfe2b150.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_11b_659cb7280818c6f1fe7ac209dfe2b150.rdx Binary files differdeleted file mode 100644 index 4a053a44..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11b_659cb7280818c6f1fe7ac209dfe2b150.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11b_endpoints_63bd41a9e7a7db8d50672d1d2818a3de.RData b/docs/articles/cache/FOCUS_2006_Z_fits_11b_endpoints_63bd41a9e7a7db8d50672d1d2818a3de.RData Binary files differdeleted file mode 100644 index 711d340c..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11b_endpoints_63bd41a9e7a7db8d50672d1d2818a3de.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11b_endpoints_63bd41a9e7a7db8d50672d1d2818a3de.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_11b_endpoints_63bd41a9e7a7db8d50672d1d2818a3de.rdb deleted file mode 100644 index e69de29b..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11b_endpoints_63bd41a9e7a7db8d50672d1d2818a3de.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_11b_endpoints_63bd41a9e7a7db8d50672d1d2818a3de.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_11b_endpoints_63bd41a9e7a7db8d50672d1d2818a3de.rdx Binary files differdeleted file mode 100644 index 4a053a44..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_11b_endpoints_63bd41a9e7a7db8d50672d1d2818a3de.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_1_632387249aeb91d63b5958d33dba1ca2.RData b/docs/articles/cache/FOCUS_2006_Z_fits_1_632387249aeb91d63b5958d33dba1ca2.RData Binary files differdeleted file mode 100644 index d6860a12..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_1_632387249aeb91d63b5958d33dba1ca2.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_1_632387249aeb91d63b5958d33dba1ca2.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_1_632387249aeb91d63b5958d33dba1ca2.rdb Binary files differdeleted file mode 100644 index 48ee604b..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_1_632387249aeb91d63b5958d33dba1ca2.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_1_632387249aeb91d63b5958d33dba1ca2.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_1_632387249aeb91d63b5958d33dba1ca2.rdx Binary files differdeleted file mode 100644 index 61edd6ba..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_1_632387249aeb91d63b5958d33dba1ca2.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_2_3ad73869115f92c555719677ea29ac80.RData b/docs/articles/cache/FOCUS_2006_Z_fits_2_3ad73869115f92c555719677ea29ac80.RData Binary files differdeleted file mode 100644 index 080fead7..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_2_3ad73869115f92c555719677ea29ac80.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_2_3ad73869115f92c555719677ea29ac80.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_2_3ad73869115f92c555719677ea29ac80.rdb Binary files differdeleted file mode 100644 index 72cacd80..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_2_3ad73869115f92c555719677ea29ac80.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_2_3ad73869115f92c555719677ea29ac80.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_2_3ad73869115f92c555719677ea29ac80.rdx Binary files differdeleted file mode 100644 index a0b9c984..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_2_3ad73869115f92c555719677ea29ac80.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_3_fc3af4746f8762d3e69b54efed402074.RData b/docs/articles/cache/FOCUS_2006_Z_fits_3_fc3af4746f8762d3e69b54efed402074.RData Binary files differdeleted file mode 100644 index 44eac630..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_3_fc3af4746f8762d3e69b54efed402074.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_3_fc3af4746f8762d3e69b54efed402074.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_3_fc3af4746f8762d3e69b54efed402074.rdb Binary files differdeleted file mode 100644 index 65b5dcc0..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_3_fc3af4746f8762d3e69b54efed402074.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_3_fc3af4746f8762d3e69b54efed402074.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_3_fc3af4746f8762d3e69b54efed402074.rdx Binary files differdeleted file mode 100644 index a5b74eb7..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_3_fc3af4746f8762d3e69b54efed402074.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_5_03ef5522bde971daafe1f7a8305fecc2.RData b/docs/articles/cache/FOCUS_2006_Z_fits_5_03ef5522bde971daafe1f7a8305fecc2.RData Binary files differdeleted file mode 100644 index 219b64bc..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_5_03ef5522bde971daafe1f7a8305fecc2.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_5_03ef5522bde971daafe1f7a8305fecc2.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_5_03ef5522bde971daafe1f7a8305fecc2.rdb Binary files differdeleted file mode 100644 index dfea644d..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_5_03ef5522bde971daafe1f7a8305fecc2.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_5_03ef5522bde971daafe1f7a8305fecc2.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_5_03ef5522bde971daafe1f7a8305fecc2.rdx Binary files differdeleted file mode 100644 index 428269a0..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_5_03ef5522bde971daafe1f7a8305fecc2.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_6_cf2ea2b55b5bd1a719a397d1d14a9b1f.RData b/docs/articles/cache/FOCUS_2006_Z_fits_6_cf2ea2b55b5bd1a719a397d1d14a9b1f.RData Binary files differdeleted file mode 100644 index 1ac664a9..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_6_cf2ea2b55b5bd1a719a397d1d14a9b1f.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_6_cf2ea2b55b5bd1a719a397d1d14a9b1f.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_6_cf2ea2b55b5bd1a719a397d1d14a9b1f.rdb Binary files differdeleted file mode 100644 index b729b5e3..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_6_cf2ea2b55b5bd1a719a397d1d14a9b1f.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_6_cf2ea2b55b5bd1a719a397d1d14a9b1f.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_6_cf2ea2b55b5bd1a719a397d1d14a9b1f.rdx Binary files differdeleted file mode 100644 index a5554fc3..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_6_cf2ea2b55b5bd1a719a397d1d14a9b1f.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_7_8ed2205e23e7632fdcfd418445aca562.RData b/docs/articles/cache/FOCUS_2006_Z_fits_7_8ed2205e23e7632fdcfd418445aca562.RData Binary files differdeleted file mode 100644 index 79d8608a..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_7_8ed2205e23e7632fdcfd418445aca562.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_7_8ed2205e23e7632fdcfd418445aca562.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_7_8ed2205e23e7632fdcfd418445aca562.rdb Binary files differdeleted file mode 100644 index a355ffa6..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_7_8ed2205e23e7632fdcfd418445aca562.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_7_8ed2205e23e7632fdcfd418445aca562.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_7_8ed2205e23e7632fdcfd418445aca562.rdx Binary files differdeleted file mode 100644 index cd8fe227..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_7_8ed2205e23e7632fdcfd418445aca562.rdx +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_9_c9d06bd14747fc380b2418122f60bd56.RData b/docs/articles/cache/FOCUS_2006_Z_fits_9_c9d06bd14747fc380b2418122f60bd56.RData Binary files differdeleted file mode 100644 index 4866d4d9..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_9_c9d06bd14747fc380b2418122f60bd56.RData +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_9_c9d06bd14747fc380b2418122f60bd56.rdb b/docs/articles/cache/FOCUS_2006_Z_fits_9_c9d06bd14747fc380b2418122f60bd56.rdb Binary files differdeleted file mode 100644 index c1b8b1c1..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_9_c9d06bd14747fc380b2418122f60bd56.rdb +++ /dev/null diff --git a/docs/articles/cache/FOCUS_2006_Z_fits_9_c9d06bd14747fc380b2418122f60bd56.rdx b/docs/articles/cache/FOCUS_2006_Z_fits_9_c9d06bd14747fc380b2418122f60bd56.rdx Binary files differdeleted file mode 100644 index 747c01e0..00000000 --- a/docs/articles/cache/FOCUS_2006_Z_fits_9_c9d06bd14747fc380b2418122f60bd56.rdx +++ /dev/null diff --git a/docs/articles/cache/__packages b/docs/articles/cache/__packages deleted file mode 100644 index 72bad839..00000000 --- a/docs/articles/cache/__packages +++ /dev/null @@ -1,6 +0,0 @@ -base -knitr -minpack.lm -rootSolve -inline -mkin diff --git a/docs/articles/compiled_models.html b/docs/articles/compiled_models.html index ce149bc5..31340867 100644 --- a/docs/articles/compiled_models.html +++ b/docs/articles/compiled_models.html @@ -16,14 +16,27 @@ </div> <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"><li> - <a href="../reference/index.html">Reference</a> -</li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> + <a href="../reference/index.html">Function reference</a> </li> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"><li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul></li> </ul><ul class="nav navbar-nav navbar-right"><li> <a href="http://github.com/jranke/mkin"> <span class="fa fa-github fa-lg"></span> @@ -78,21 +91,21 @@ mb<span class="fl">.1</span> <-<span class="st"> </span><span class="kw">micr <span class="kw">print</span>(mb<span class="fl">.1</span>)</code></pre></div> <pre><code>## Unit: milliseconds ## expr min lq mean median uq -## deSolve, not compiled 6341.1795 6363.5977 6373.7748 6386.0158 6390.0724 -## Eigenvalue based 907.1699 908.8498 921.8335 910.5297 929.1653 -## deSolve, compiled 747.5311 752.3718 754.2086 757.2125 757.5474 +## deSolve, not compiled 6559.0772 6574.0500 6642.0659 6589.0229 6683.5603 +## Eigenvalue based 921.0723 931.1284 940.3973 941.1845 950.0598 +## deSolve, compiled 736.6534 741.6706 756.3600 746.6878 766.2132 ## max neval cld -## 6394.1290 3 c -## 947.8008 3 b -## 757.8823 3 a</code></pre> +## 6778.0978 3 c +## 958.9351 3 b +## 785.7386 3 a</code></pre> <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r"><span class="kw">autoplot</span>(mb<span class="fl">.1</span>)</code></pre></div> <p><img src="compiled_models_files/figure-html/benchmark_SFO_SFO-1.png" width="672"></p> -<p>We see that using the compiled model is by a factor of 8.4 faster than using the R version with the default ode solver, and it is even faster than the Eigenvalue based solution implemented in R which does not need iterative solution of the ODEs:</p> +<p>We see that using the compiled model is by a factor of 8.8 faster than using the R version with the default ode solver, and it is even faster than the Eigenvalue based solution implemented in R which does not need iterative solution of the ODEs:</p> <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r"><span class="kw">rownames</span>(smb<span class="fl">.1</span>) <-<span class="st"> </span>smb<span class="fl">.1</span>$expr smb<span class="fl">.1</span>[<span class="st">"median"</span>]/smb<span class="fl">.1</span>[<span class="st">"deSolve, compiled"</span>, <span class="st">"median"</span>]</code></pre></div> <pre><code>## median -## deSolve, not compiled 8.433585 -## Eigenvalue based 1.202476 +## deSolve, not compiled 8.824334 +## Eigenvalue based 1.260479 ## deSolve, compiled 1.000000</code></pre> </div> <div id="model-that-can-not-be-solved-with-eigenvalues" class="section level2"> @@ -113,19 +126,19 @@ smb<span class="fl">.1</span>[<span class="st">"median"</span>]/smb<span class=" <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r">smb<span class="fl">.2</span> <-<span class="st"> </span><span class="kw">summary</span>(mb<span class="fl">.2</span>) <span class="kw">print</span>(mb<span class="fl">.2</span>)</code></pre></div> <pre><code>## Unit: seconds -## expr min lq mean median uq -## deSolve, not compiled 13.214250 13.248908 13.384577 13.283565 13.469740 -## deSolve, compiled 1.303868 1.307484 1.332879 1.311099 1.347384 +## expr min lq mean median uq +## deSolve, not compiled 13.587184 13.616178 13.673277 13.64517 13.716324 +## deSolve, compiled 1.307508 1.317114 1.337594 1.32672 1.352637 ## max neval cld -## 13.655915 3 b -## 1.383669 3 a</code></pre> +## 13.787476 3 b +## 1.378553 3 a</code></pre> <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r">smb<span class="fl">.2</span>[<span class="st">"median"</span>]/smb<span class="fl">.2</span>[<span class="st">"deSolve, compiled"</span>, <span class="st">"median"</span>]</code></pre></div> <pre><code>## median ## 1 NA ## 2 NA</code></pre> <div class="sourceCode"><pre class="sourceCode r"><code class="sourceCode r"><span class="kw">autoplot</span>(mb<span class="fl">.2</span>)</code></pre></div> <p><img src="compiled_models_files/figure-html/benchmark_FOMC_SFO-1.png" width="672"></p> -<p>Here we get a performance benefit of a factor of 10.1 using the version of the differential equation model compiled from C code!</p> +<p>Here we get a performance benefit of a factor of 10.3 using the version of the differential equation model compiled from C code!</p> <p>This vignette was built with mkin 0.9.44.9000 on</p> <pre><code>## R version 3.3.2 (2016-10-31) ## Platform: x86_64-pc-linux-gnu (64-bit) diff --git a/docs/articles/compiled_models_files/figure-html/benchmark_FOMC_SFO-1.png b/docs/articles/compiled_models_files/figure-html/benchmark_FOMC_SFO-1.png Binary files differindex 53b631b1..b7fda1ed 100644 --- a/docs/articles/compiled_models_files/figure-html/benchmark_FOMC_SFO-1.png +++ b/docs/articles/compiled_models_files/figure-html/benchmark_FOMC_SFO-1.png diff --git a/docs/articles/compiled_models_files/figure-html/benchmark_SFO_SFO-1.png b/docs/articles/compiled_models_files/figure-html/benchmark_SFO_SFO-1.png Binary files differindex 6d78194f..bacdb814 100644 --- a/docs/articles/compiled_models_files/figure-html/benchmark_SFO_SFO-1.png +++ b/docs/articles/compiled_models_files/figure-html/benchmark_SFO_SFO-1.png diff --git a/docs/articles/index.html b/docs/articles/index.html index cd6a7bea..de2a8a61 100644 --- a/docs/articles/index.html +++ b/docs/articles/index.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> @@ -88,7 +103,7 @@ <li><a href="compiled_models.html">Performance benefit by using compiled model definitions in mkin</a></li> <li><a href="FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a></li> <li><a href="FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a></li> - <li><a href="mkin.html">mkin - Kinetic evaluation of chemical degradation data</a></li> + <li><a href="mkin.html">Introduction to mkin</a></li> </ul> </div> </div> diff --git a/docs/articles/mkin.R b/docs/articles/mkin.R index 67dc3623..fc39bfda 100644 --- a/docs/articles/mkin.R +++ b/docs/articles/mkin.R @@ -2,33 +2,3 @@ require(knitr) opts_chunk$set(engine='R', tidy=FALSE) -## ---- echo = TRUE, cache = TRUE, fig = TRUE, fig.width = 8, fig.height = 7---- -library(mkin) -# Define the kinetic model -m_SFO_SFO_SFO <- mkinmod(parent = mkinsub("SFO", "M1"), - M1 = mkinsub("SFO", "M2"), - M2 = mkinsub("SFO"), - use_of_ff = "max", quiet = TRUE) - - -# Produce model predictions using some arbitrary parameters -sampling_times = c(0, 1, 3, 7, 14, 28, 60, 90, 120) -d_SFO_SFO_SFO <- mkinpredict(m_SFO_SFO_SFO, - c(k_parent = 0.03, - f_parent_to_M1 = 0.5, k_M1 = log(2)/100, - f_M1_to_M2 = 0.9, k_M2 = log(2)/50), - c(parent = 100, M1 = 0, M2 = 0), - sampling_times) - -# Generate a dataset by adding normally distributed errors with -# standard deviation 3, for two replicates at each sampling time -d_SFO_SFO_SFO_err <- add_err(d_SFO_SFO_SFO, reps = 2, - sdfunc = function(x) 3, - n = 1, seed = 123456789 ) - -# Fit the model to the dataset -f_SFO_SFO_SFO <- mkinfit(m_SFO_SFO_SFO, d_SFO_SFO_SFO_err[[1]], quiet = TRUE) - -# Plot the results separately for parent and metabolites -plot_sep(f_SFO_SFO_SFO, lpos = c("topright", "bottomright", "bottomright")) - diff --git a/docs/articles/mkin.html b/docs/articles/mkin.html index 8134287b..49c0389b 100644 --- a/docs/articles/mkin.html +++ b/docs/articles/mkin.html @@ -1,5 +1,5 @@ <!DOCTYPE html> -<!-- Generated by pkgdown: do not edit by hand --><html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"><meta charset="utf-8"><meta http-equiv="X-UA-Compatible" content="IE=edge"><meta name="viewport" content="width=device-width, initial-scale=1.0"><title>mkin - Kinetic evaluation of chemical degradation data • mkin</title><!-- jquery --><script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script><!-- Bootstrap --><link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script><!-- Font Awesome icons --><link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous"><!-- pkgdown --><link href="../pkgdown.css" rel="stylesheet"><script src="../jquery.sticky-kit.min.js"></script><script src="../pkgdown.js"></script><!-- mathjax --><script src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script><!--[if lt IE 9]> +<!-- Generated by pkgdown: do not edit by hand --><html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"><meta charset="utf-8"><meta http-equiv="X-UA-Compatible" content="IE=edge"><meta name="viewport" content="width=device-width, initial-scale=1.0"><title>Introduction to mkin • mkin</title><!-- jquery --><script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script><!-- Bootstrap --><link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"><script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script><!-- Font Awesome icons --><link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous"><!-- pkgdown --><link href="../pkgdown.css" rel="stylesheet"><script src="../jquery.sticky-kit.min.js"></script><script src="../pkgdown.js"></script><!-- mathjax --><script src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script><!--[if lt IE 9]> <script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script> <script src="https://oss.maxcdn.com/respond/1.4.2/respond.min.js"></script> <![endif]--></head><body> @@ -16,14 +16,27 @@ </div> <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"><li> - <a href="../reference/index.html">Reference</a> -</li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> + <a href="../reference/index.html">Function reference</a> </li> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"><li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul></li> </ul><ul class="nav navbar-nav navbar-right"><li> <a href="http://github.com/jranke/mkin"> <span class="fa fa-github fa-lg"></span> @@ -38,7 +51,7 @@ </header><div class="row"> <div class="col-md-9"> <div class="page-header toc-ignore"> - <h1>mkin - Kinetic evaluation of chemical degradation data</h1> + <h1>Introduction to mkin</h1> <h4 class="author">Johannes Ranke</h4> <h4 class="date">2016-11-18</h4> diff --git a/docs/articles/mkin_cache/html/__packages b/docs/articles/mkin_cache/html/__packages index ae46e2d7..ff62e6df 100644 --- a/docs/articles/mkin_cache/html/__packages +++ b/docs/articles/mkin_cache/html/__packages @@ -8,3 +8,5 @@ colorout setwidth nvimcom rmarkdown +microbenchmark +ggplot2 diff --git a/docs/articles/mkin_cache/html/unnamed-chunk-2_1255937aa4f0d68ff78163262b20b976.RData b/docs/articles/mkin_cache/html/unnamed-chunk-2_1255937aa4f0d68ff78163262b20b976.RData Binary files differdeleted file mode 100644 index fbc45b28..00000000 --- a/docs/articles/mkin_cache/html/unnamed-chunk-2_1255937aa4f0d68ff78163262b20b976.RData +++ /dev/null diff --git a/docs/articles/mkin_cache/html/unnamed-chunk-2_1255937aa4f0d68ff78163262b20b976.rdb b/docs/articles/mkin_cache/html/unnamed-chunk-2_1255937aa4f0d68ff78163262b20b976.rdb Binary files differdeleted file mode 100644 index 2b71e52b..00000000 --- a/docs/articles/mkin_cache/html/unnamed-chunk-2_1255937aa4f0d68ff78163262b20b976.rdb +++ /dev/null diff --git a/docs/articles/mkin_cache/html/unnamed-chunk-2_1255937aa4f0d68ff78163262b20b976.rdx b/docs/articles/mkin_cache/html/unnamed-chunk-2_1255937aa4f0d68ff78163262b20b976.rdx Binary files differdeleted file mode 100644 index bee3222a..00000000 --- a/docs/articles/mkin_cache/html/unnamed-chunk-2_1255937aa4f0d68ff78163262b20b976.rdx +++ /dev/null diff --git a/docs/articles/mkin_cache/html/unnamed-chunk-2_160d963eca06fe4baa61a0a422a1ea70.rdb b/docs/articles/mkin_cache/html/unnamed-chunk-2_160d963eca06fe4baa61a0a422a1ea70.rdb Binary files differindex 3745afaa..02ed5e42 100644 --- a/docs/articles/mkin_cache/html/unnamed-chunk-2_160d963eca06fe4baa61a0a422a1ea70.rdb +++ b/docs/articles/mkin_cache/html/unnamed-chunk-2_160d963eca06fe4baa61a0a422a1ea70.rdb diff --git a/docs/articles/mkin_cache/html/unnamed-chunk-2_160d963eca06fe4baa61a0a422a1ea70.rdx b/docs/articles/mkin_cache/html/unnamed-chunk-2_160d963eca06fe4baa61a0a422a1ea70.rdx Binary files differindex 12116e2c..85286890 100644 --- a/docs/articles/mkin_cache/html/unnamed-chunk-2_160d963eca06fe4baa61a0a422a1ea70.rdx +++ b/docs/articles/mkin_cache/html/unnamed-chunk-2_160d963eca06fe4baa61a0a422a1ea70.rdx diff --git a/docs/articles/mkin_files/figure-html/unnamed-chunk-2-1.png b/docs/articles/mkin_files/figure-html/unnamed-chunk-2-1.png Binary files differindex 2e7e2244..d34e3805 100644 --- a/docs/articles/mkin_files/figure-html/unnamed-chunk-2-1.png +++ b/docs/articles/mkin_files/figure-html/unnamed-chunk-2-1.png diff --git a/docs/authors.html b/docs/authors.html index fe3e6114..3c5807a9 100644 --- a/docs/authors.html +++ b/docs/authors.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="reference/index.html">Reference</a> + <a href="reference/index.html">Function reference</a> </li> -<li> - <a href="articles/index.html">Articles</a> -</li> -<li> - <a href="news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/index.html b/docs/index.html index 93be361e..2afbbd85 100644 --- a/docs/index.html +++ b/docs/index.html @@ -16,14 +16,27 @@ </div> <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"><li> - <a href="reference/index.html">Reference</a> -</li> -<li> - <a href="articles/index.html">Articles</a> -</li> -<li> - <a href="news/index.html">News</a> + <a href="reference/index.html">Function reference</a> </li> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"><li> + <a href="articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul></li> </ul><ul class="nav navbar-nav navbar-right"><li> <a href="http://github.com/jranke/mkin"> <span class="fa fa-github fa-lg"></span> diff --git a/docs/news/index.html b/docs/news/index.html index dc316b7a..9cab5c82 100644 --- a/docs/news/index.html +++ b/docs/news/index.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/DFOP.solution.html b/docs/reference/DFOP.solution.html index c0690f41..d2c972e1 100644 --- a/docs/reference/DFOP.solution.html +++ b/docs/reference/DFOP.solution.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/Extract.mmkin.html b/docs/reference/Extract.mmkin.html index 6a75a530..1b198233 100644 --- a/docs/reference/Extract.mmkin.html +++ b/docs/reference/Extract.mmkin.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> @@ -128,12 +143,7 @@ <span class='fu'>head</span>( <span class='co'># This extracts an mkinfit object with lots of components</span> <span class='no'>fits</span><span class='kw'>[[</span><span class='st'>"FOMC"</span>, <span class='st'>"B"</span>]] - )</div><div class='output co'>#> <span class='message'></span> -#> <span class='message'>Attaching package: ‘utils’</span></div><div class='output co'>#> <span class='message'>The following objects are masked from ‘devtools_shims’:</span> -#> <span class='message'></span> -#> <span class='message'> ?, help</span></div><div class='output co'>#> <span class='message'>The following object is masked from ‘package:inline’:</span> -#> <span class='message'></span> -#> <span class='message'> package.skeleton</span></div><div class='output co'>#> $par + )</div><div class='output co'>#> $par #> parent_0 log_alpha log_beta #> 99.666193 2.549849 5.050586 #> @@ -229,7 +239,7 @@ #> #> $time #> user system elapsed -#> 0.068 0.000 0.070 +#> 0.064 0.000 0.066 #> #> $mkinmod #> <mkinmod> model generated with @@ -238,6 +248,8 @@ #> $parent #> $type: SFO; $sink: TRUE #> Coefficient matrix $coefmat available +#> Differential equations: +#> d_parent/dt = - k_parent_sink * parent #> #> $observed #> name time value @@ -416,7 +428,7 @@ #> } #> return(mC) #> } -#> <environment: 0x3a3e8a8> +#> <environment: 0x374d908> #> #> $cost_notrans #> function (P) @@ -438,7 +450,7 @@ #> scaleVar = scaleVar) #> return(mC) #> } -#> <environment: 0x3a3e8a8> +#> <environment: 0x374d908> #> #> $hessian_notrans #> parent_0 k_parent_sink @@ -501,7 +513,7 @@ #> 99.17407 #> #> $date -#> [1] "Fri Nov 18 16:03:57 2016" +#> [1] "Fri Nov 18 16:45:27 2016" #> #> attr(,"class") #> [1] "mkinfit" "modFit" diff --git a/docs/reference/FOCUS_2006_DFOP_ref_A_to_B.html b/docs/reference/FOCUS_2006_DFOP_ref_A_to_B.html index 13dfa186..49415816 100644 --- a/docs/reference/FOCUS_2006_DFOP_ref_A_to_B.html +++ b/docs/reference/FOCUS_2006_DFOP_ref_A_to_B.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/FOCUS_2006_FOMC_ref_A_to_F.html b/docs/reference/FOCUS_2006_FOMC_ref_A_to_F.html index 5b36ac74..c9f75e88 100644 --- a/docs/reference/FOCUS_2006_FOMC_ref_A_to_F.html +++ b/docs/reference/FOCUS_2006_FOMC_ref_A_to_F.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/FOCUS_2006_HS_ref_A_to_F.html b/docs/reference/FOCUS_2006_HS_ref_A_to_F.html index 446ce4d7..a443f9e6 100644 --- a/docs/reference/FOCUS_2006_HS_ref_A_to_F.html +++ b/docs/reference/FOCUS_2006_HS_ref_A_to_F.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/FOCUS_2006_SFO_ref_A_to_F.html b/docs/reference/FOCUS_2006_SFO_ref_A_to_F.html index db462f10..a06d439f 100644 --- a/docs/reference/FOCUS_2006_SFO_ref_A_to_F.html +++ b/docs/reference/FOCUS_2006_SFO_ref_A_to_F.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/FOCUS_2006_datasets.html b/docs/reference/FOCUS_2006_datasets.html index ffc7558e..630d3c7c 100644 --- a/docs/reference/FOCUS_2006_datasets.html +++ b/docs/reference/FOCUS_2006_datasets.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/FOMC.solution.html b/docs/reference/FOMC.solution.html index fdbf0d1f..d26249ab 100644 --- a/docs/reference/FOMC.solution.html +++ b/docs/reference/FOMC.solution.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/HS.solution.html b/docs/reference/HS.solution.html index fbe0b590..57a36e37 100644 --- a/docs/reference/HS.solution.html +++ b/docs/reference/HS.solution.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/IORE.solution.html b/docs/reference/IORE.solution.html index 553c38b0..28d9b443 100644 --- a/docs/reference/IORE.solution.html +++ b/docs/reference/IORE.solution.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/SFO.solution.html b/docs/reference/SFO.solution.html index 30d7acdf..1e66ecaa 100644 --- a/docs/reference/SFO.solution.html +++ b/docs/reference/SFO.solution.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/SFORB.solution.html b/docs/reference/SFORB.solution.html index e8ee3e04..869ddf1b 100644 --- a/docs/reference/SFORB.solution.html +++ b/docs/reference/SFORB.solution.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/add_err.html b/docs/reference/add_err.html index 8f1e1abb..108f1859 100644 --- a/docs/reference/add_err.html +++ b/docs/reference/add_err.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/endpoints.html b/docs/reference/endpoints.html index 7e3455c9..d9510443 100644 --- a/docs/reference/endpoints.html +++ b/docs/reference/endpoints.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/geometric_mean.html b/docs/reference/geometric_mean.html index 97352ff8..a7e080dc 100644 --- a/docs/reference/geometric_mean.html +++ b/docs/reference/geometric_mean.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/ilr.html b/docs/reference/ilr.html index 1e50e216..b5e18695 100644 --- a/docs/reference/ilr.html +++ b/docs/reference/ilr.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/index.html b/docs/reference/index.html index eff83260..0969f5f4 100644 --- a/docs/reference/index.html +++ b/docs/reference/index.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/mccall81_245T.html b/docs/reference/mccall81_245T.html index baf452d0..db84add6 100644 --- a/docs/reference/mccall81_245T.html +++ b/docs/reference/mccall81_245T.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> @@ -115,8 +130,8 @@ <span class='no'>fit.1</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO_SFO</span>, <span class='fu'>subset</span>(<span class='no'>mccall81_245T</span>, <span class='no'>soil</span> <span class='kw'>==</span> <span class='st'>"Commerce"</span>), <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)</div><div class='output co'>#> <span class='warning'>Warning: Optimisation by method Port did not converge.</span> #> <span class='warning'>Convergence code is 1</span></div><div class='input'> <span class='fu'>summary</span>(<span class='no'>fit.1</span>, <span class='kw'>data</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 16:08:19 2016 -#> Date of summary: Fri Nov 18 16:08:19 2016 +#> Date of fit: Fri Nov 18 16:45:36 2016 +#> Date of summary: Fri Nov 18 16:45:36 2016 #> #> #> Warning: Optimisation by method Port did not converge. @@ -131,7 +146,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 590 model solutions performed in 3.568 s +#> Fitted with method Port using 590 model solutions performed in 3.554 s #> #> Weighting: none #> @@ -210,8 +225,8 @@ <span class='kw'>fixed_parms</span> <span class='kw'>=</span> <span class='st'>"k_phenol_sink"</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>fit.2</span>, <span class='kw'>data</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 16:08:21 2016 -#> Date of summary: Fri Nov 18 16:08:21 2016 +#> Date of fit: Fri Nov 18 16:45:37 2016 +#> Date of summary: Fri Nov 18 16:45:37 2016 #> #> Equations: #> d_T245/dt = - k_T245_sink * T245 - k_T245_phenol * T245 @@ -221,7 +236,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 246 model solutions performed in 1.408 s +#> Fitted with method Port using 246 model solutions performed in 1.502 s #> #> Weighting: none #> diff --git a/docs/reference/mkin_long_to_wide.html b/docs/reference/mkin_long_to_wide.html index 095468e4..55f54b1c 100644 --- a/docs/reference/mkin_long_to_wide.html +++ b/docs/reference/mkin_long_to_wide.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/mkin_wide_to_long.html b/docs/reference/mkin_wide_to_long.html index 3b2d46e5..edfec3c0 100644 --- a/docs/reference/mkin_wide_to_long.html +++ b/docs/reference/mkin_wide_to_long.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/mkinds.html b/docs/reference/mkinds.html index 522aab33..f88f6679 100644 --- a/docs/reference/mkinds.html +++ b/docs/reference/mkinds.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/mkinerrmin.html b/docs/reference/mkinerrmin.html index a8557261..7e10d3e3 100644 --- a/docs/reference/mkinerrmin.html +++ b/docs/reference/mkinerrmin.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/mkinfit.html b/docs/reference/mkinfit.html index 99b10f43..a912b065 100644 --- a/docs/reference/mkinfit.html +++ b/docs/reference/mkinfit.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> @@ -359,15 +374,15 @@ <span class='no'>fit</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='st'>"FOMC"</span>, <span class='no'>FOCUS_2006_C</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>fit</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 15:36:12 2016 -#> Date of summary: Fri Nov 18 15:36:12 2016 +#> Date of fit: Fri Nov 18 16:45:39 2016 +#> Date of summary: Fri Nov 18 16:45:39 2016 #> #> Equations: #> d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent #> #> Model predictions using solution type analytical #> -#> Fitted with method Port using 64 model solutions performed in 0.157 s +#> Fitted with method Port using 64 model solutions performed in 0.146 s #> #> Weighting: none #> @@ -436,7 +451,7 @@ <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span>(<span class='st'>"SFO"</span>))</div><div class='output co'>#> <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'><span class='co'># Fit the model to the FOCUS example dataset D using defaults</span> <span class='fu'>print</span>(<span class='fu'>system.time</span>(<span class='no'>fit</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>solution_type</span> <span class='kw'>=</span> <span class='st'>"eigen"</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)))</div><div class='output co'>#> user system elapsed -#> 1.264 1.216 0.945 </div><div class='input'><span class='fu'>coef</span>(<span class='no'>fit</span>)</div><div class='output co'>#> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink +#> 1.220 1.216 0.920 </div><div class='input'><span class='fu'>coef</span>(<span class='no'>fit</span>)</div><div class='output co'>#> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink #> 99.59848 -3.03822 -2.98030 -5.24750 </div><div class='input'><span class='fu'><a href='endpoints.html'>endpoints</a></span>(<span class='no'>fit</span>)</div><div class='output co'>#> $ff #> parent_sink parent_m1 m1_sink #> 0.485524 0.514476 1.000000 @@ -513,7 +528,7 @@ #> Model cost at call 152 : 371.2134 #> Optimisation by method Port successfully terminated. #> user system elapsed -#> 0.712 0.036 0.702 </div><div class='input'><span class='fu'>coef</span>(<span class='no'>fit.deSolve</span>)</div><div class='output co'>#> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink +#> 0.724 0.048 0.722 </div><div class='input'><span class='fu'>coef</span>(<span class='no'>fit.deSolve</span>)</div><div class='output co'>#> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink #> 99.59848 -3.03822 -2.98030 -5.24750 </div><div class='input'><span class='fu'><a href='endpoints.html'>endpoints</a></span>(<span class='no'>fit.deSolve</span>)</div><div class='output co'>#> $ff #> parent_sink parent_m1 m1_sink #> 0.485524 0.514476 1.000000 @@ -556,8 +571,8 @@ <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span>(<span class='st'>"SFO"</span>), <span class='kw'>use_of_ff</span> <span class='kw'>=</span> <span class='st'>"max"</span>)</div><div class='output co'>#> <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'><span class='no'>f.noweight</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO.ff</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>f.noweight</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 15:36:22 2016 -#> Date of summary: Fri Nov 18 15:36:22 2016 +#> Date of fit: Fri Nov 18 16:45:50 2016 +#> Date of summary: Fri Nov 18 16:45:50 2016 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -565,7 +580,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 185 model solutions performed in 0.752 s +#> Fitted with method Port using 185 model solutions performed in 0.872 s #> #> Weighting: none #> @@ -677,8 +692,8 @@ #> 120 m1 33.31 2.879e+01 4.520e+00</div><div class='input'><span class='no'>f.irls</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO.ff</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>reweight.method</span> <span class='kw'>=</span> <span class='st'>"obs"</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>f.irls</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 15:36:24 2016 -#> Date of summary: Fri Nov 18 15:36:24 2016 +#> Date of fit: Fri Nov 18 16:45:52 2016 +#> Date of summary: Fri Nov 18 16:45:52 2016 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -686,7 +701,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 486 model solutions performed in 2.047 s +#> Fitted with method Port using 486 model solutions performed in 2.009 s #> #> Weighting: none then iterative reweighting method obs #> @@ -798,8 +813,8 @@ #> 120 m1 33.31 2.881e+01 4.501e+00 2.722</div><div class='input'><span class='no'>f.w.mean</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO.ff</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>weight</span> <span class='kw'>=</span> <span class='st'>"mean"</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>f.w.mean</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 15:36:25 2016 -#> Date of summary: Fri Nov 18 15:36:25 2016 +#> Date of fit: Fri Nov 18 16:45:53 2016 +#> Date of summary: Fri Nov 18 16:45:53 2016 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -807,7 +822,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 155 model solutions performed in 0.653 s +#> Fitted with method Port using 155 model solutions performed in 0.647 s #> #> Weighting: mean #> @@ -920,8 +935,8 @@ <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>f.w.value</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 15:36:26 2016 -#> Date of summary: Fri Nov 18 15:36:26 2016 +#> Date of fit: Fri Nov 18 16:45:54 2016 +#> Date of summary: Fri Nov 18 16:45:54 2016 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -929,7 +944,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 174 model solutions performed in 0.708 s +#> Fitted with method Port using 174 model solutions performed in 0.749 s #> #> Weighting: manual #> @@ -1042,8 +1057,8 @@ <span class='no'>f.w.man</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO.ff</span>, <span class='no'>dw</span>, <span class='kw'>err</span> <span class='kw'>=</span> <span class='st'>"err.man"</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>f.w.man</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 15:36:27 2016 -#> Date of summary: Fri Nov 18 15:36:27 2016 +#> Date of fit: Fri Nov 18 16:45:55 2016 +#> Date of summary: Fri Nov 18 16:45:55 2016 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -1164,8 +1179,8 @@ <span class='kw'>reweight.method</span> <span class='kw'>=</span> <span class='st'>"obs"</span>) <span class='fu'>summary</span>(<span class='no'>f.w.man.irls</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 15:36:30 2016 -#> Date of summary: Fri Nov 18 15:36:30 2016 +#> Date of fit: Fri Nov 18 16:45:58 2016 +#> Date of summary: Fri Nov 18 16:45:58 2016 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -1173,7 +1188,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 648 model solutions performed in 2.694 s +#> Fitted with method Port using 648 model solutions performed in 2.738 s #> #> Weighting: manual then iterative reweighting method obs #> diff --git a/docs/reference/mkinmod.html b/docs/reference/mkinmod.html index 9477d648..06e5ac7b 100644 --- a/docs/reference/mkinmod.html +++ b/docs/reference/mkinmod.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> @@ -173,7 +188,7 @@ <span class='no'>SFO_SFO</span> <span class='kw'><-</span> <span class='fu'>mkinmod</span>( <span class='kw'>parent</span> <span class='kw'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span>(<span class='st'>"SFO"</span>, <span class='st'>"m1"</span>), <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span>(<span class='st'>"SFO"</span>), <span class='kw'>verbose</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)</div><div class='output co'>#> Compilation argument: -#> /usr/lib/R/bin/R CMD SHLIB file21efdcf882f.c 2> file21efdcf882f.c.err.txt +#> /usr/lib/R/bin/R CMD SHLIB file4abb63d73c2f.c 2> file4abb63d73c2f.c.err.txt #> Program source: #> 1: #include <R.h> #> 2: diff --git a/docs/reference/mkinparplot.html b/docs/reference/mkinparplot.html index acc21bd4..5c3dfb79 100644 --- a/docs/reference/mkinparplot.html +++ b/docs/reference/mkinparplot.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/mkinplot.html b/docs/reference/mkinplot.html index 921affdc..89076c30 100644 --- a/docs/reference/mkinplot.html +++ b/docs/reference/mkinplot.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/mkinpredict.html b/docs/reference/mkinpredict.html index 546d7c88..7811539a 100644 --- a/docs/reference/mkinpredict.html +++ b/docs/reference/mkinpredict.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> @@ -275,17 +290,17 @@ <span class='fu'>c</span>(<span class='kw'>parent</span> <span class='kw'>=</span> <span class='fl'>100</span>, <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fl'>0</span>), <span class='fu'>seq</span>(<span class='fl'>0</span>, <span class='fl'>20</span>, <span class='kw'>by</span> <span class='kw'>=</span> <span class='fl'>0.1</span>), <span class='kw'>solution_type</span> <span class='kw'>=</span> <span class='st'>"eigen"</span>)[<span class='fl'>201</span>,]))</div><div class='output co'>#> time parent m1 #> 201 20 4.978707 27.46227</div><div class='output co'>#> user system elapsed -#> 0.008 0.024 0.004 </div><div class='input'> <span class='fu'>system.time</span>( +#> 0.020 0.012 0.005 </div><div class='input'> <span class='fu'>system.time</span>( <span class='fu'>print</span>(<span class='fu'>mkinpredict</span>(<span class='no'>SFO_SFO</span>, <span class='fu'>c</span>(<span class='kw'>k_parent_m1</span> <span class='kw'>=</span> <span class='fl'>0.05</span>, <span class='kw'>k_parent_sink</span> <span class='kw'>=</span> <span class='fl'>0.1</span>, <span class='kw'>k_m1_sink</span> <span class='kw'>=</span> <span class='fl'>0.01</span>), <span class='fu'>c</span>(<span class='kw'>parent</span> <span class='kw'>=</span> <span class='fl'>100</span>, <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fl'>0</span>), <span class='fu'>seq</span>(<span class='fl'>0</span>, <span class='fl'>20</span>, <span class='kw'>by</span> <span class='kw'>=</span> <span class='fl'>0.1</span>), <span class='kw'>solution_type</span> <span class='kw'>=</span> <span class='st'>"deSolve"</span>)[<span class='fl'>201</span>,]))</div><div class='output co'>#> time parent m1 #> 201 20 4.978707 27.46227</div><div class='output co'>#> user system elapsed -#> 0.020 0.000 0.002 </div><div class='input'> <span class='fu'>system.time</span>( +#> 0.000 0.020 0.003 </div><div class='input'> <span class='fu'>system.time</span>( <span class='fu'>print</span>(<span class='fu'>mkinpredict</span>(<span class='no'>SFO_SFO</span>, <span class='fu'>c</span>(<span class='kw'>k_parent_m1</span> <span class='kw'>=</span> <span class='fl'>0.05</span>, <span class='kw'>k_parent_sink</span> <span class='kw'>=</span> <span class='fl'>0.1</span>, <span class='kw'>k_m1_sink</span> <span class='kw'>=</span> <span class='fl'>0.01</span>), <span class='fu'>c</span>(<span class='kw'>parent</span> <span class='kw'>=</span> <span class='fl'>100</span>, <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fl'>0</span>), <span class='fu'>seq</span>(<span class='fl'>0</span>, <span class='fl'>20</span>, <span class='kw'>by</span> <span class='kw'>=</span> <span class='fl'>0.1</span>), <span class='kw'>solution_type</span> <span class='kw'>=</span> <span class='st'>"deSolve"</span>, <span class='kw'>use_compiled</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>)[<span class='fl'>201</span>,]))</div><div class='output co'>#> time parent m1 #> 201 20 4.978707 27.46227</div><div class='output co'>#> user system elapsed -#> 0.032 0.000 0.034 </div></pre> +#> 0.032 0.000 0.035 </div></pre> </div> <div class="col-md-3 hidden-xs hidden-sm" id="sidebar"> <h2>Contents</h2> diff --git a/docs/reference/mkinresplot.html b/docs/reference/mkinresplot.html index ae9131ac..a5893e3d 100644 --- a/docs/reference/mkinresplot.html +++ b/docs/reference/mkinresplot.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/mkinsub.html b/docs/reference/mkinsub.html index 778b9f93..5013652e 100644 --- a/docs/reference/mkinsub.html +++ b/docs/reference/mkinsub.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/mmkin-10.png b/docs/reference/mmkin-10.png Binary files differdeleted file mode 100644 index 9e40d451..00000000 --- a/docs/reference/mmkin-10.png +++ /dev/null diff --git a/docs/reference/mmkin-22.png b/docs/reference/mmkin-22.png Binary files differdeleted file mode 100644 index c2e9e5ae..00000000 --- a/docs/reference/mmkin-22.png +++ /dev/null diff --git a/docs/reference/mmkin.html b/docs/reference/mmkin.html index 45a246f9..493081e9 100644 --- a/docs/reference/mmkin.html +++ b/docs/reference/mmkin.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> @@ -143,8 +158,8 @@ <span class='no'>time_1</span> <span class='kw'><-</span> <span class='fu'>system.time</span>(<span class='no'>fits.4</span> <span class='kw'><-</span> <span class='fu'>mmkin</span>(<span class='no'>models</span>, <span class='no'>datasets</span>, <span class='kw'>cores</span> <span class='kw'>=</span> <span class='fl'>1</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)) <span class='no'>time_default</span></div><div class='output co'>#> user system elapsed -#> 17.340 0.088 9.561 </div><div class='input'><span class='no'>time_1</span></div><div class='output co'>#> user system elapsed -#> 22.868 0.000 22.866 </div><div class='input'> +#> 16.128 0.132 8.922 </div><div class='input'><span class='no'>time_1</span></div><div class='output co'>#> user system elapsed +#> 24.336 0.036 24.372 </div><div class='input'> <span class='fu'><a href='endpoints.html'>endpoints</a></span>(<span class='no'>fits.0</span><span class='kw'>[[</span><span class='st'>"SFO_lin"</span>, <span class='fl'>2</span>]])</div><div class='output co'>#> $ff #> parent_M1 parent_sink M1_M2 M1_sink #> 0.7340479 0.2659521 0.7505687 0.2494313 diff --git a/docs/reference/plot.mkinfit.html b/docs/reference/plot.mkinfit.html index 362a4eef..53da3591 100644 --- a/docs/reference/plot.mkinfit.html +++ b/docs/reference/plot.mkinfit.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/plot.mmkin.html b/docs/reference/plot.mmkin.html index 0fc7a05a..f19a8fd4 100644 --- a/docs/reference/plot.mmkin.html +++ b/docs/reference/plot.mmkin.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/print.mkinds.html b/docs/reference/print.mkinds.html index 9057114d..c336fb6c 100644 --- a/docs/reference/print.mkinds.html +++ b/docs/reference/print.mkinds.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/print.mkinmod.html b/docs/reference/print.mkinmod.html index ab10b0b2..7c5e7d8c 100644 --- a/docs/reference/print.mkinmod.html +++ b/docs/reference/print.mkinmod.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/schaefer07_complex_case.html b/docs/reference/schaefer07_complex_case.html index 1bcc1826..1e224dd0 100644 --- a/docs/reference/schaefer07_complex_case.html +++ b/docs/reference/schaefer07_complex_case.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> diff --git a/docs/reference/summary.mkinfit.html b/docs/reference/summary.mkinfit.html index 8adb5aff..6a56c80e 100644 --- a/docs/reference/summary.mkinfit.html +++ b/docs/reference/summary.mkinfit.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> @@ -142,15 +157,15 @@ <h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2> <pre class="examples"><div class='input'> <span class='fu'>summary</span>(<span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='fu'><a href='mkinmod.html'>mkinmod</a></span>(<span class='kw'>parent</span> <span class='kw'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span>(<span class='st'>"SFO"</span>)), <span class='no'>FOCUS_2006_A</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>))</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 15:44:43 2016 -#> Date of summary: Fri Nov 18 15:44:43 2016 +#> Date of fit: Fri Nov 18 16:46:50 2016 +#> Date of summary: Fri Nov 18 16:46:50 2016 #> #> Equations: #> d_parent/dt = - k_parent_sink * parent #> #> Model predictions using solution type analytical #> -#> Fitted with method Port using 35 model solutions performed in 0.085 s +#> Fitted with method Port using 35 model solutions performed in 0.081 s #> #> Weighting: none #> diff --git a/docs/reference/synthetic_data_for_UBA.html b/docs/reference/synthetic_data_for_UBA.html index c2794427..c75b97e2 100644 --- a/docs/reference/synthetic_data_for_UBA.html +++ b/docs/reference/synthetic_data_for_UBA.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> @@ -140,8 +155,8 @@ <span class='no'>fit</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>m_synth_SFO_lin</span>, <span class='no'>synthetic_data_for_UBA_2014</span><span class='kw'>[[</span><span class='fl'>1</span>]]$<span class='no'>data</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'><a href='plot.mkinfit.html'>plot_sep</a></span>(<span class='no'>fit</span>)</div><img src='synthetic_data_for_UBA_2014-10.png' alt='' width='540' height='400' /><div class='input'><span class='fu'>summary</span>(<span class='no'>fit</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 16:16:12 2016 -#> Date of summary: Fri Nov 18 16:16:12 2016 +#> Date of fit: Fri Nov 18 16:46:53 2016 +#> Date of summary: Fri Nov 18 16:46:53 2016 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -150,7 +165,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 351 model solutions performed in 2.193 s +#> Fitted with method Port using 351 model solutions performed in 2.108 s #> #> Weighting: none #> diff --git a/docs/reference/transform_odeparms.html b/docs/reference/transform_odeparms.html index 2aff0468..08d4c46a 100644 --- a/docs/reference/transform_odeparms.html +++ b/docs/reference/transform_odeparms.html @@ -49,13 +49,28 @@ <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../reference/index.html">Reference</a> + <a href="../reference/index.html">Function reference</a> </li> -<li> - <a href="../articles/index.html">Articles</a> -</li> -<li> - <a href="../news/index.html">News</a> +<li class="dropdown"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + Articles + + <span class="caret"></span> + </a> + <ul class="dropdown-menu" role="menu"> + <li> + <a href="../articles/mkin.html">Introduction to mkin</a> + </li> + <li> + <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> + </li> + <li> + <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> + </li> + <li> + <a href="../articles/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + </li> + </ul> </li> </ul> @@ -149,8 +164,8 @@ <span class='no'>fit</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>fit</span>, <span class='kw'>data</span><span class='kw'>=</span><span class='fl'>FALSE</span>) <span class='co'># See transformed and backtransformed parameters</span></div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 16:24:02 2016 -#> Date of summary: Fri Nov 18 16:24:02 2016 +#> Date of fit: Fri Nov 18 16:46:54 2016 +#> Date of summary: Fri Nov 18 16:46:54 2016 #> #> Equations: #> d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent @@ -158,7 +173,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 153 model solutions performed in 0.708 s +#> Fitted with method Port using 153 model solutions performed in 0.607 s #> #> Weighting: none #> @@ -226,8 +241,8 @@ <span class='no'>fit.2</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>transform_rates</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>fit.2</span>, <span class='kw'>data</span><span class='kw'>=</span><span class='fl'>FALSE</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 16:24:03 2016 -#> Date of summary: Fri Nov 18 16:24:03 2016 +#> Date of fit: Fri Nov 18 16:46:55 2016 +#> Date of summary: Fri Nov 18 16:46:55 2016 #> #> Equations: #> d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent @@ -235,7 +250,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 327 model solutions performed in 1.341 s +#> Fitted with method Port using 327 model solutions performed in 1.34 s #> #> Weighting: none #> @@ -316,8 +331,8 @@ <span class='no'>fit.ff</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO.ff</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>fit.ff</span>, <span class='kw'>data</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 16:24:04 2016 -#> Date of summary: Fri Nov 18 16:24:04 2016 +#> Date of fit: Fri Nov 18 16:46:56 2016 +#> Date of summary: Fri Nov 18 16:46:56 2016 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -325,7 +340,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 185 model solutions performed in 0.756 s +#> Fitted with method Port using 185 model solutions performed in 0.764 s #> #> Weighting: none #> @@ -400,8 +415,8 @@ <span class='no'>fit.ff.2</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO.ff.2</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) <span class='fu'>summary</span>(<span class='no'>fit.ff.2</span>, <span class='kw'>data</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>)</div><div class='output co'>#> mkin version: 0.9.44.9000 #> R version: 3.3.2 -#> Date of fit: Fri Nov 18 16:24:05 2016 -#> Date of summary: Fri Nov 18 16:24:05 2016 +#> Date of fit: Fri Nov 18 16:46:57 2016 +#> Date of summary: Fri Nov 18 16:46:57 2016 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -409,7 +424,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 104 model solutions performed in 0.416 s +#> Fitted with method Port using 104 model solutions performed in 0.433 s #> #> Weighting: none #> |
