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-rw-r--r--DESCRIPTION5
-rw-r--r--_pkgdown.yml1
-rw-r--r--docs/articles/FOCUS_D.html8
-rw-r--r--docs/articles/FOCUS_L.html44
-rw-r--r--docs/articles/mkin.html2
-rw-r--r--docs/articles/twa.html2
-rw-r--r--docs/articles/web_only/FOCUS_Z.html2
-rw-r--r--docs/articles/web_only/compiled_models.html12
-rw-r--r--docs/reference/Extract.mmkin.html12
-rw-r--r--docs/reference/index.html6
-rw-r--r--docs/reference/mccall81_245T.html12
-rw-r--r--docs/reference/mkinfit.html46
-rw-r--r--docs/reference/mkinmod.html2
-rw-r--r--docs/reference/mkinpredict.html4
-rw-r--r--docs/reference/mmkin.html4
-rw-r--r--docs/reference/summary.mkinfit.html6
-rw-r--r--docs/reference/transform_odeparms.html24
-rw-r--r--test.log20
-rw-r--r--tests/figs/deps.txt3
-rw-r--r--tests/figs/plotting/mmkin-plot-for-focus-c.svg569
-rw-r--r--tests/figs/plotting/mmkin-plot-for-sfo-focus-c-and-d.svg300
-rw-r--r--tests/testthat/test_plots_twa.R (renamed from tests/testthat/test_twa.R)26
22 files changed, 1002 insertions, 108 deletions
diff --git a/DESCRIPTION b/DESCRIPTION
index 138440fc..87823866 100644
--- a/DESCRIPTION
+++ b/DESCRIPTION
@@ -2,7 +2,7 @@ Package: mkin
Type: Package
Title: Kinetic Evaluation of Chemical Degradation Data
Version: 0.9.48.1
-Date: 2019-02-21
+Date: 2019-02-22
Authors@R: c(person("Johannes", "Ranke", role = c("aut", "cre", "cph"),
email = "jranke@uni-bremen.de",
comment = c(ORCID = "0000-0003-4371-6538")),
@@ -19,7 +19,8 @@ Description: Calculation routines based on the FOCUS Kinetics Report (2006,
purpose.
Imports: stats, graphics, methods, FME, deSolve, R6, minpack.lm, rootSolve,
inline, parallel, plyr
-Suggests: knitr, rbenchmark, tikzDevice, testthat, rmarkdown, covr
+Suggests: knitr, rbenchmark, tikzDevice, testthat, rmarkdown, covr, vdiffr
+Remotes: r-lib/vdiffr
License: GPL
LazyLoad: yes
LazyData: yes
diff --git a/_pkgdown.yml b/_pkgdown.yml
index 20854d5b..03305d9a 100644
--- a/_pkgdown.yml
+++ b/_pkgdown.yml
@@ -10,6 +10,7 @@ reference:
- mkinmod
- mkinfit
- mmkin
+ - nafta
- title: Show results
desc: Functions working with mkinfit objects
contents:
diff --git a/docs/articles/FOCUS_D.html b/docs/articles/FOCUS_D.html
index ad8413dc..a470cdb6 100644
--- a/docs/articles/FOCUS_D.html
+++ b/docs/articles/FOCUS_D.html
@@ -85,7 +85,7 @@
<h1>Example evaluation of FOCUS Example Dataset D</h1>
<h4 class="author">Johannes Ranke</h4>
- <h4 class="date">2019-02-22</h4>
+ <h4 class="date">2019-02-25</h4>
<div class="hidden name"><code>FOCUS_D.Rmd</code></div>
@@ -163,8 +163,8 @@
<div class="sourceCode" id="cb10"><pre class="sourceCode r"><code class="sourceCode r"><a class="sourceLine" id="cb10-1" data-line-number="1"><span class="kw"><a href="https://www.rdocumentation.org/packages/base/topics/summary">summary</a></span>(fit)</a></code></pre></div>
<pre><code>## mkin version used for fitting: 0.9.48.1
## R version used for fitting: 3.5.2
-## Date of fit: Fri Feb 22 20:48:30 2019
-## Date of summary: Fri Feb 22 20:48:31 2019
+## Date of fit: Mon Feb 25 14:54:38 2019
+## Date of summary: Mon Feb 25 14:54:38 2019
##
## Equations:
## d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent
@@ -172,7 +172,7 @@
##
## Model predictions using solution type deSolve
##
-## Fitted with method Port using 153 model solutions performed in 0.731 s
+## Fitted with method Port using 153 model solutions performed in 0.712 s
##
## Weighting: none
##
diff --git a/docs/articles/FOCUS_L.html b/docs/articles/FOCUS_L.html
index 17c7bf59..e8a81075 100644
--- a/docs/articles/FOCUS_L.html
+++ b/docs/articles/FOCUS_L.html
@@ -85,7 +85,7 @@
<h1>Example evaluation of FOCUS Laboratory Data L1 to L3</h1>
<h4 class="author">Johannes Ranke</h4>
- <h4 class="date">2019-02-22</h4>
+ <h4 class="date">2019-02-25</h4>
<div class="hidden name"><code>FOCUS_L.Rmd</code></div>
@@ -111,15 +111,15 @@
<a class="sourceLine" id="cb2-2" data-line-number="2"><span class="kw"><a href="https://www.rdocumentation.org/packages/base/topics/summary">summary</a></span>(m.L1.SFO)</a></code></pre></div>
<pre><code>## mkin version used for fitting: 0.9.48.1
## R version used for fitting: 3.5.2
-## Date of fit: Fri Feb 22 20:48:32 2019
-## Date of summary: Fri Feb 22 20:48:32 2019
+## Date of fit: Mon Feb 25 14:54:40 2019
+## Date of summary: Mon Feb 25 14:54:40 2019
##
## Equations:
## d_parent/dt = - k_parent_sink * parent
##
## Model predictions using solution type analytical
##
-## Fitted with method Port using 37 model solutions performed in 0.105 s
+## Fitted with method Port using 37 model solutions performed in 0.096 s
##
## Weighting: none
##
@@ -202,15 +202,15 @@
<div class="sourceCode" id="cb7"><pre class="sourceCode r"><code class="sourceCode r"><a class="sourceLine" id="cb7-1" data-line-number="1"><span class="kw"><a href="https://www.rdocumentation.org/packages/base/topics/summary">summary</a></span>(m.L1.FOMC, <span class="dt">data =</span> <span class="ot">FALSE</span>)</a></code></pre></div>
<pre><code>## mkin version used for fitting: 0.9.48.1
## R version used for fitting: 3.5.2
-## Date of fit: Fri Feb 22 20:48:34 2019
-## Date of summary: Fri Feb 22 20:48:34 2019
+## Date of fit: Mon Feb 25 14:54:42 2019
+## Date of summary: Mon Feb 25 14:54:42 2019
##
## Equations:
## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent
##
## Model predictions using solution type analytical
##
-## Fitted with method Port using 611 model solutions performed in 1.604 s
+## Fitted with method Port using 611 model solutions performed in 1.529 s
##
## Weighting: none
##
@@ -297,15 +297,15 @@
<div class="sourceCode" id="cb12"><pre class="sourceCode r"><code class="sourceCode r"><a class="sourceLine" id="cb12-1" data-line-number="1"><span class="kw"><a href="https://www.rdocumentation.org/packages/base/topics/summary">summary</a></span>(m.L2.FOMC, <span class="dt">data =</span> <span class="ot">FALSE</span>)</a></code></pre></div>
<pre><code>## mkin version used for fitting: 0.9.48.1
## R version used for fitting: 3.5.2
-## Date of fit: Fri Feb 22 20:48:35 2019
-## Date of summary: Fri Feb 22 20:48:35 2019
+## Date of fit: Mon Feb 25 14:54:42 2019
+## Date of summary: Mon Feb 25 14:54:42 2019
##
## 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 0.216 s
+## Fitted with method Port using 81 model solutions performed in 0.199 s
##
## Weighting: none
##
@@ -368,8 +368,8 @@
<div class="sourceCode" id="cb15"><pre class="sourceCode r"><code class="sourceCode r"><a class="sourceLine" id="cb15-1" data-line-number="1"><span class="kw"><a href="https://www.rdocumentation.org/packages/base/topics/summary">summary</a></span>(m.L2.DFOP, <span class="dt">data =</span> <span class="ot">FALSE</span>)</a></code></pre></div>
<pre><code>## mkin version used for fitting: 0.9.48.1
## R version used for fitting: 3.5.2
-## Date of fit: Fri Feb 22 20:48:36 2019
-## Date of summary: Fri Feb 22 20:48:36 2019
+## Date of fit: Mon Feb 25 14:54:44 2019
+## Date of summary: Mon Feb 25 14:54:44 2019
##
## Equations:
## d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) *
@@ -378,7 +378,7 @@
##
## Model predictions using solution type analytical
##
-## Fitted with method Port using 336 model solutions performed in 0.864 s
+## Fitted with method Port using 336 model solutions performed in 0.853 s
##
## Weighting: none
##
@@ -460,8 +460,8 @@
<div class="sourceCode" id="cb21"><pre class="sourceCode r"><code class="sourceCode r"><a class="sourceLine" id="cb21-1" data-line-number="1"><span class="kw"><a href="https://www.rdocumentation.org/packages/base/topics/summary">summary</a></span>(mm.L3[[<span class="st">"DFOP"</span>, <span class="dv">1</span>]])</a></code></pre></div>
<pre><code>## mkin version used for fitting: 0.9.48.1
## R version used for fitting: 3.5.2
-## Date of fit: Fri Feb 22 20:48:37 2019
-## Date of summary: Fri Feb 22 20:48:38 2019
+## Date of fit: Mon Feb 25 14:54:45 2019
+## Date of summary: Mon Feb 25 14:54:45 2019
##
## Equations:
## d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) *
@@ -470,7 +470,7 @@
##
## Model predictions using solution type analytical
##
-## Fitted with method Port using 137 model solutions performed in 0.362 s
+## Fitted with method Port using 137 model solutions performed in 0.348 s
##
## Weighting: none
##
@@ -561,15 +561,15 @@
<div class="sourceCode" id="cb26"><pre class="sourceCode r"><code class="sourceCode r"><a class="sourceLine" id="cb26-1" data-line-number="1"><span class="kw"><a href="https://www.rdocumentation.org/packages/base/topics/summary">summary</a></span>(mm.L4[[<span class="st">"SFO"</span>, <span class="dv">1</span>]], <span class="dt">data =</span> <span class="ot">FALSE</span>)</a></code></pre></div>
<pre><code>## mkin version used for fitting: 0.9.48.1
## R version used for fitting: 3.5.2
-## Date of fit: Fri Feb 22 20:48:38 2019
-## Date of summary: Fri Feb 22 20:48:38 2019
+## Date of fit: Mon Feb 25 14:54:45 2019
+## Date of summary: Mon Feb 25 14:54:45 2019
##
## Equations:
## d_parent/dt = - k_parent_sink * parent
##
## Model predictions using solution type analytical
##
-## Fitted with method Port using 46 model solutions performed in 0.123 s
+## Fitted with method Port using 46 model solutions performed in 0.112 s
##
## Weighting: none
##
@@ -621,15 +621,15 @@
<div class="sourceCode" id="cb28"><pre class="sourceCode r"><code class="sourceCode r"><a class="sourceLine" id="cb28-1" data-line-number="1"><span class="kw"><a href="https://www.rdocumentation.org/packages/base/topics/summary">summary</a></span>(mm.L4[[<span class="st">"FOMC"</span>, <span class="dv">1</span>]], <span class="dt">data =</span> <span class="ot">FALSE</span>)</a></code></pre></div>
<pre><code>## mkin version used for fitting: 0.9.48.1
## R version used for fitting: 3.5.2
-## Date of fit: Fri Feb 22 20:48:38 2019
-## Date of summary: Fri Feb 22 20:48:38 2019
+## Date of fit: Mon Feb 25 14:54:45 2019
+## Date of summary: Mon Feb 25 14:54:45 2019
##
## Equations:
## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent
##
## Model predictions using solution type analytical
##
-## Fitted with method Port using 66 model solutions performed in 0.184 s
+## Fitted with method Port using 66 model solutions performed in 0.165 s
##
## Weighting: none
##
diff --git a/docs/articles/mkin.html b/docs/articles/mkin.html
index 9baa44e4..bffd19dd 100644
--- a/docs/articles/mkin.html
+++ b/docs/articles/mkin.html
@@ -85,7 +85,7 @@
<h1>Introduction to mkin</h1>
<h4 class="author">Johannes Ranke</h4>
- <h4 class="date">2019-02-22</h4>
+ <h4 class="date">2019-02-25</h4>
<div class="hidden name"><code>mkin.Rmd</code></div>
diff --git a/docs/articles/twa.html b/docs/articles/twa.html
index 8c340557..83b05989 100644
--- a/docs/articles/twa.html
+++ b/docs/articles/twa.html
@@ -85,7 +85,7 @@
<h1>Calculation of time weighted average concentrations with mkin</h1>
<h4 class="author">Johannes Ranke</h4>
- <h4 class="date">2019-02-22</h4>
+ <h4 class="date">2019-02-25</h4>
<div class="hidden name"><code>twa.Rmd</code></div>
diff --git a/docs/articles/web_only/FOCUS_Z.html b/docs/articles/web_only/FOCUS_Z.html
index b1e2811c..c3ee7415 100644
--- a/docs/articles/web_only/FOCUS_Z.html
+++ b/docs/articles/web_only/FOCUS_Z.html
@@ -85,7 +85,7 @@
<h1>Example evaluation of FOCUS dataset Z</h1>
<h4 class="author">Johannes Ranke</h4>
- <h4 class="date">2019-02-22</h4>
+ <h4 class="date">2019-02-25</h4>
<div class="hidden name"><code>FOCUS_Z.Rmd</code></div>
diff --git a/docs/articles/web_only/compiled_models.html b/docs/articles/web_only/compiled_models.html
index fbf2de33..4209d2bc 100644
--- a/docs/articles/web_only/compiled_models.html
+++ b/docs/articles/web_only/compiled_models.html
@@ -85,7 +85,7 @@
<h1>Performance benefit by using compiled model definitions in mkin</h1>
<h4 class="author">Johannes Ranke</h4>
- <h4 class="date">2019-02-22</h4>
+ <h4 class="date">2019-02-25</h4>
<div class="hidden name"><code>compiled_models.Rmd</code></div>
@@ -126,9 +126,9 @@
<a class="sourceLine" id="cb5-16" data-line-number="16">}</a></code></pre></div>
<pre><code>## Lade nötiges Paket: rbenchmark</code></pre>
<pre><code>## test replications elapsed relative user.self sys.self
-## 3 deSolve, compiled 3 2.484 1.000 2.483 0
-## 1 deSolve, not compiled 3 17.963 7.231 17.951 0
-## 2 Eigenvalue based 3 3.146 1.267 3.144 0
+## 3 deSolve, compiled 3 2.394 1.000 2.388 0.004
+## 1 deSolve, not compiled 3 17.923 7.487 17.910 0.000
+## 2 Eigenvalue based 3 3.021 1.262 3.018 0.000
## user.child sys.child
## 3 0 0
## 1 0 0
@@ -157,8 +157,8 @@
<a class="sourceLine" id="cb8-16" data-line-number="16">}</a></code></pre></div>
<pre><code>## Successfully compiled differential equation model from auto-generated C code.</code></pre>
<pre><code>## test replications elapsed relative user.self sys.self
-## 2 deSolve, compiled 3 4.232 1.000 4.226 0.004
-## 1 deSolve, not compiled 3 37.946 8.966 37.924 0.000
+## 2 deSolve, compiled 3 4.162 1.000 4.158 0
+## 1 deSolve, not compiled 3 37.536 9.019 37.517 0
## user.child sys.child
## 2 0 0
## 1 0 0</code></pre>
diff --git a/docs/reference/Extract.mmkin.html b/docs/reference/Extract.mmkin.html
index e3285ed3..95b1558e 100644
--- a/docs/reference/Extract.mmkin.html
+++ b/docs/reference/Extract.mmkin.html
@@ -280,7 +280,7 @@
#&gt;
#&gt; $time
#&gt; User System verstrichen
-#&gt; 0.201 0.000 0.200
+#&gt; 0.196 0.000 0.196
#&gt;
#&gt; $mkinmod
#&gt; &lt;mkinmod&gt; model generated with
@@ -469,8 +469,8 @@
#&gt; }
#&gt; return(mC)
#&gt; }
-#&gt; &lt;bytecode: 0x555559103bf0&gt;
-#&gt; &lt;environment: 0x55555a51ba10&gt;
+#&gt; &lt;bytecode: 0x555559255c78&gt;
+#&gt; &lt;environment: 0x55555add1128&gt;
#&gt;
#&gt; $cost_notrans
#&gt; function (P)
@@ -492,8 +492,8 @@
#&gt; scaleVar = scaleVar)
#&gt; return(mC)
#&gt; }
-#&gt; &lt;bytecode: 0x55555a537b00&gt;
-#&gt; &lt;environment: 0x55555a51ba10&gt;
+#&gt; &lt;bytecode: 0x55555a1e9540&gt;
+#&gt; &lt;environment: 0x55555add1128&gt;
#&gt;
#&gt; $hessian_notrans
#&gt; parent_0 k_parent_sink
@@ -560,7 +560,7 @@
#&gt; 99.17407
#&gt;
#&gt; $date
-#&gt; [1] "Fri Feb 22 20:46:31 2019"
+#&gt; [1] "Mon Feb 25 14:52:43 2019"
#&gt;
#&gt; $version
#&gt; [1] "0.9.48.1"
diff --git a/docs/reference/index.html b/docs/reference/index.html
index f31a72fe..24f3df0c 100644
--- a/docs/reference/index.html
+++ b/docs/reference/index.html
@@ -151,6 +151,12 @@
<p><code><a href="mmkin.html">mmkin()</a></code> </p>
</td>
<td><p>Fit one or more kinetic models with one or more state variables to one or more datasets</p></td>
+ </tr><tr>
+
+ <td>
+ <p><code><a href="nafta.html">nafta()</a></code> </p>
+ </td>
+ <td><p>Evaluate parent kinetics using the NAFTA guidance</p></td>
</tr>
</tbody><tbody>
<tr>
diff --git a/docs/reference/mccall81_245T.html b/docs/reference/mccall81_245T.html
index 7b3418de..bcc871d8 100644
--- a/docs/reference/mccall81_245T.html
+++ b/docs/reference/mccall81_245T.html
@@ -160,8 +160,8 @@
<span class='kw'>anisole</span> <span class='kw'>=</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/list'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>))</div><div class='output co'>#&gt; <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'> </div><div class='input'> <span class='no'>fit.1</span> <span class='kw'>&lt;-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO_SFO</span>, <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/subset'>subset</a></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>)
<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></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'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:46:54 2019
-#&gt; Date of summary: Fri Feb 22 20:46:54 2019
+#&gt; Date of fit: Mon Feb 25 14:53:05 2019
+#&gt; Date of summary: Mon Feb 25 14:53:05 2019
#&gt;
#&gt; Equations:
#&gt; d_T245/dt = - k_T245_sink * T245 - k_T245_phenol * T245
@@ -171,7 +171,7 @@
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 574 model solutions performed in 4.461 s
+#&gt; Fitted with method Port using 574 model solutions performed in 3.873 s
#&gt;
#&gt; Weighting: none
#&gt;
@@ -249,8 +249,8 @@
<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'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></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'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:46:56 2019
-#&gt; Date of summary: Fri Feb 22 20:46:56 2019
+#&gt; Date of fit: Mon Feb 25 14:53:07 2019
+#&gt; Date of summary: Mon Feb 25 14:53:07 2019
#&gt;
#&gt; Equations:
#&gt; d_T245/dt = - k_T245_sink * T245 - k_T245_phenol * T245
@@ -260,7 +260,7 @@
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 246 model solutions performed in 1.709 s
+#&gt; Fitted with method Port using 246 model solutions performed in 1.623 s
#&gt;
#&gt; Weighting: none
#&gt;
diff --git a/docs/reference/mkinfit.html b/docs/reference/mkinfit.html
index dfdddb25..80278890 100644
--- a/docs/reference/mkinfit.html
+++ b/docs/reference/mkinfit.html
@@ -438,15 +438,15 @@
<span class='no'>fit</span> <span class='kw'>&lt;-</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'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit</span>)</div><div class='output co'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:46:59 2019
-#&gt; Date of summary: Fri Feb 22 20:46:59 2019
+#&gt; Date of fit: Mon Feb 25 14:53:09 2019
+#&gt; Date of summary: Mon Feb 25 14:53:09 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent
#&gt;
#&gt; Model predictions using solution type analytical
#&gt;
-#&gt; Fitted with method Port using 64 model solutions performed in 0.185 s
+#&gt; Fitted with method Port using 64 model solutions performed in 0.168 s
#&gt;
#&gt; Weighting: none
#&gt;
@@ -515,7 +515,7 @@
<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'>#&gt; <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'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/system.time'>system.time</a></span>(<span class='no'>fit</span> <span class='kw'>&lt;-</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'>#&gt; User System verstrichen
-#&gt; 1.071 0.000 1.072 </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/stats/topics/coef'>coef</a></span>(<span class='no'>fit</span>)</div><div class='output co'>#&gt; parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink
+#&gt; 1.038 0.000 1.039 </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/stats/topics/coef'>coef</a></span>(<span class='no'>fit</span>)</div><div class='output co'>#&gt; parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink
#&gt; 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'>#&gt; $ff
#&gt; parent_sink parent_m1 m1_sink
#&gt; 0.485524 0.514476 1.000000
@@ -590,7 +590,7 @@
#&gt; Model cost at call 146 : 371.2134
#&gt; Optimisation by method Port successfully terminated.
#&gt; User System verstrichen
-#&gt; 0.852 0.000 0.852 </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/stats/topics/coef'>coef</a></span>(<span class='no'>fit.deSolve</span>)</div><div class='output co'>#&gt; parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink
+#&gt; 0.827 0.000 0.827 </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/stats/topics/coef'>coef</a></span>(<span class='no'>fit.deSolve</span>)</div><div class='output co'>#&gt; parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink
#&gt; 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'>#&gt; $ff
#&gt; parent_sink parent_m1 m1_sink
#&gt; 0.485524 0.514476 1.000000
@@ -628,8 +628,8 @@
<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'>#&gt; <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'>&lt;-</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'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.noweight</span>)</div><div class='output co'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:47:11 2019
-#&gt; Date of summary: Fri Feb 22 20:47:11 2019
+#&gt; Date of fit: Mon Feb 25 14:53:22 2019
+#&gt; Date of summary: Mon Feb 25 14:53:22 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent * parent
@@ -637,7 +637,7 @@
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 186 model solutions performed in 0.864 s
+#&gt; Fitted with method Port using 186 model solutions performed in 0.898 s
#&gt;
#&gt; Weighting: none
#&gt;
@@ -745,8 +745,8 @@
#&gt; 120 m1 33.31 28.78984 4.520e+00</div><div class='input'><span class='no'>f.irls</span> <span class='kw'>&lt;-</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'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.irls</span>)</div><div class='output co'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:47:14 2019
-#&gt; Date of summary: Fri Feb 22 20:47:14 2019
+#&gt; Date of fit: Mon Feb 25 14:53:24 2019
+#&gt; Date of summary: Mon Feb 25 14:53:24 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent * parent
@@ -754,7 +754,7 @@
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 551 model solutions performed in 2.584 s
+#&gt; Fitted with method Port using 551 model solutions performed in 2.572 s
#&gt;
#&gt; Weighting: none
#&gt;
@@ -867,8 +867,8 @@
#&gt; 120 m1 33.31 28.80898 4.501e+00 2.722</div><div class='input'><span class='no'>f.w.mean</span> <span class='kw'>&lt;-</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'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.w.mean</span>)</div><div class='output co'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:47:15 2019
-#&gt; Date of summary: Fri Feb 22 20:47:15 2019
+#&gt; Date of fit: Mon Feb 25 14:53:25 2019
+#&gt; Date of summary: Mon Feb 25 14:53:25 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent * parent
@@ -876,7 +876,7 @@
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 155 model solutions performed in 0.716 s
+#&gt; Fitted with method Port using 155 model solutions performed in 0.709 s
#&gt;
#&gt; Weighting: mean
#&gt;
@@ -985,8 +985,8 @@
<span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)
<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.w.value</span>)</div><div class='output co'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:47:16 2019
-#&gt; Date of summary: Fri Feb 22 20:47:16 2019
+#&gt; Date of fit: Mon Feb 25 14:53:26 2019
+#&gt; Date of summary: Mon Feb 25 14:53:26 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent * parent
@@ -994,7 +994,7 @@
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 174 model solutions performed in 0.83 s
+#&gt; Fitted with method Port using 174 model solutions performed in 0.81 s
#&gt;
#&gt; Weighting: manual
#&gt;
@@ -1105,8 +1105,8 @@
<span class='no'>f.w.man</span> <span class='kw'>&lt;-</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'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.w.man</span>)</div><div class='output co'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:47:17 2019
-#&gt; Date of summary: Fri Feb 22 20:47:17 2019
+#&gt; Date of fit: Mon Feb 25 14:53:28 2019
+#&gt; Date of summary: Mon Feb 25 14:53:28 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent * parent
@@ -1114,7 +1114,7 @@
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 270 model solutions performed in 1.286 s
+#&gt; Fitted with method Port using 270 model solutions performed in 1.25 s
#&gt;
#&gt; Weighting: manual
#&gt;
@@ -1223,8 +1223,8 @@
<span class='kw'>reweight.method</span> <span class='kw'>=</span> <span class='st'>"obs"</span>)
<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.w.man.irls</span>)</div><div class='output co'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:47:21 2019
-#&gt; Date of summary: Fri Feb 22 20:47:21 2019
+#&gt; Date of fit: Mon Feb 25 14:53:31 2019
+#&gt; Date of summary: Mon Feb 25 14:53:31 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent * parent
@@ -1232,7 +1232,7 @@
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 692 model solutions performed in 3.38 s
+#&gt; Fitted with method Port using 692 model solutions performed in 3.302 s
#&gt;
#&gt; Weighting: manual
#&gt;
diff --git a/docs/reference/mkinmod.html b/docs/reference/mkinmod.html
index 64fba5e5..ba26c686 100644
--- a/docs/reference/mkinmod.html
+++ b/docs/reference/mkinmod.html
@@ -231,7 +231,7 @@ For the definition of model types and their parameters, the equations given
<span class='no'>SFO_SFO</span> <span class='kw'>&lt;-</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'>#&gt; Compilation argument:
-#&gt; /usr/lib/R/bin/R CMD SHLIB file622753352edd.c 2&gt; file622753352edd.c.err.txt
+#&gt; /usr/lib/R/bin/R CMD SHLIB file481263217c00.c 2&gt; file481263217c00.c.err.txt
#&gt; Program source:
#&gt; 1: #include &lt;R.h&gt;
#&gt; 2:
diff --git a/docs/reference/mkinpredict.html b/docs/reference/mkinpredict.html
index 2b4c33aa..738eeb9d 100644
--- a/docs/reference/mkinpredict.html
+++ b/docs/reference/mkinpredict.html
@@ -325,7 +325,7 @@
<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/c'>c</a></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'><a href='https://www.rdocumentation.org/packages/base/topics/seq'>seq</a></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'>#&gt; time parent m1
#&gt; 201 20 4.978707 27.46227</div><div class='output co'>#&gt; User System verstrichen
-#&gt; 0.004 0.000 0.003 </div><div class='input'> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/system.time'>system.time</a></span>(
+#&gt; 0.003 0.000 0.003 </div><div class='input'> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/system.time'>system.time</a></span>(
<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='fu'>mkinpredict</span>(<span class='no'>SFO_SFO</span>, <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/c'>c</a></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'><a href='https://www.rdocumentation.org/packages/base/topics/c'>c</a></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'><a href='https://www.rdocumentation.org/packages/base/topics/seq'>seq</a></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'>#&gt; time parent m1
@@ -335,7 +335,7 @@
<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/c'>c</a></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'><a href='https://www.rdocumentation.org/packages/base/topics/seq'>seq</a></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'>#&gt; time parent m1
#&gt; 201 20 4.978707 27.46227</div><div class='output co'>#&gt; User System verstrichen
-#&gt; 0.039 0.000 0.040 </div><div class='input'>
+#&gt; 0.047 0.000 0.047 </div><div class='input'>
</div><div class='input'> <span class='co'># Predict from a fitted model</span>
<span class='no'>f</span> <span class='kw'>&lt;-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_2006_C</span>)</div><div class='output co'>#&gt; Model cost at call 1 : 552.5739
#&gt; Model cost at call 3 : 552.5739
diff --git a/docs/reference/mmkin.html b/docs/reference/mmkin.html
index 71ec89e8..1a60e3ea 100644
--- a/docs/reference/mmkin.html
+++ b/docs/reference/mmkin.html
@@ -191,8 +191,8 @@
<span class='no'>time_1</span> <span class='kw'>&lt;-</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/system.time'>system.time</a></span>(<span class='no'>fits.4</span> <span class='kw'>&lt;-</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'>#&gt; User System verstrichen
-#&gt; 0.052 0.044 7.383 </div><div class='input'><span class='no'>time_1</span></div><div class='output co'>#&gt; User System verstrichen
-#&gt; 23.652 0.004 23.672 </div><div class='input'>
+#&gt; 0.036 0.039 7.196 </div><div class='input'><span class='no'>time_1</span></div><div class='output co'>#&gt; User System verstrichen
+#&gt; 22.818 0.000 22.834 </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'>#&gt; $ff
#&gt; parent_M1 parent_sink M1_M2 M1_sink
#&gt; 0.7340480 0.2659520 0.7505686 0.2494314
diff --git a/docs/reference/summary.mkinfit.html b/docs/reference/summary.mkinfit.html
index 39ef962c..f0d4a060 100644
--- a/docs/reference/summary.mkinfit.html
+++ b/docs/reference/summary.mkinfit.html
@@ -208,15 +208,15 @@
<h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
<pre class="examples"><div class='input'> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></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'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:48:16 2019
-#&gt; Date of summary: Fri Feb 22 20:48:16 2019
+#&gt; Date of fit: Mon Feb 25 14:54:24 2019
+#&gt; Date of summary: Mon Feb 25 14:54:24 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent_sink * parent
#&gt;
#&gt; Model predictions using solution type analytical
#&gt;
-#&gt; Fitted with method Port using 35 model solutions performed in 0.088 s
+#&gt; Fitted with method Port using 35 model solutions performed in 0.085 s
#&gt;
#&gt; Weighting: none
#&gt;
diff --git a/docs/reference/transform_odeparms.html b/docs/reference/transform_odeparms.html
index 9d18fbb2..1071a932 100644
--- a/docs/reference/transform_odeparms.html
+++ b/docs/reference/transform_odeparms.html
@@ -202,8 +202,8 @@ The transformation of sets of formation fractions is fragile, as it supposes
<span class='no'>fit</span> <span class='kw'>&lt;-</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'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></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'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:48:24 2019
-#&gt; Date of summary: Fri Feb 22 20:48:24 2019
+#&gt; Date of fit: Mon Feb 25 14:54:32 2019
+#&gt; Date of summary: Mon Feb 25 14:54:32 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent
@@ -211,7 +211,7 @@ The transformation of sets of formation fractions is fragile, as it supposes
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 153 model solutions performed in 0.717 s
+#&gt; Fitted with method Port using 153 model solutions performed in 0.704 s
#&gt;
#&gt; Weighting: none
#&gt;
@@ -278,8 +278,8 @@ The transformation of sets of formation fractions is fragile, as it supposes
</div><div class='input'><span class='no'>fit.2</span> <span class='kw'>&lt;-</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'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></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'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:48:26 2019
-#&gt; Date of summary: Fri Feb 22 20:48:26 2019
+#&gt; Date of fit: Mon Feb 25 14:54:34 2019
+#&gt; Date of summary: Mon Feb 25 14:54:34 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent
@@ -287,7 +287,7 @@ The transformation of sets of formation fractions is fragile, as it supposes
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 350 model solutions performed in 1.661 s
+#&gt; Fitted with method Port using 350 model solutions performed in 1.62 s
#&gt;
#&gt; Weighting: none
#&gt;
@@ -366,8 +366,8 @@ The transformation of sets of formation fractions is fragile, as it supposes
<span class='no'>fit.ff</span> <span class='kw'>&lt;-</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'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></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'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:48:27 2019
-#&gt; Date of summary: Fri Feb 22 20:48:27 2019
+#&gt; Date of fit: Mon Feb 25 14:54:35 2019
+#&gt; Date of summary: Mon Feb 25 14:54:35 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent * parent
@@ -375,7 +375,7 @@ The transformation of sets of formation fractions is fragile, as it supposes
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 186 model solutions performed in 0.871 s
+#&gt; Fitted with method Port using 186 model solutions performed in 0.856 s
#&gt;
#&gt; Weighting: none
#&gt;
@@ -450,8 +450,8 @@ The transformation of sets of formation fractions is fragile, as it supposes
<span class='no'>fit.ff.2</span> <span class='kw'>&lt;-</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'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></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'>#&gt; mkin version used for fitting: 0.9.48.1
#&gt; R version used for fitting: 3.5.2
-#&gt; Date of fit: Fri Feb 22 20:48:28 2019
-#&gt; Date of summary: Fri Feb 22 20:48:28 2019
+#&gt; Date of fit: Mon Feb 25 14:54:36 2019
+#&gt; Date of summary: Mon Feb 25 14:54:36 2019
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - k_parent * parent
@@ -459,7 +459,7 @@ The transformation of sets of formation fractions is fragile, as it supposes
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted with method Port using 104 model solutions performed in 0.484 s
+#&gt; Fitted with method Port using 104 model solutions performed in 0.482 s
#&gt;
#&gt; Weighting: none
#&gt;
diff --git a/test.log b/test.log
index 5a71534f..345746e2 100644
--- a/test.log
+++ b/test.log
@@ -1,28 +1,30 @@
Loading mkin
Testing mkin
✔ | OK F W S | Context
- ⠏ | 0 | Calculation of FOCUS chi2 error levels ⠋ | 1 | Calculation of FOCUS chi2 error levels ⠙ | 2 | Calculation of FOCUS chi2 error levels ✔ | 2 | Calculation of FOCUS chi2 error levels [2.5 s]
- ⠏ | 0 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠋ | 1 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠙ | 2 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠹ | 3 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠸ | 4 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠼ | 5 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠴ | 6 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠦ | 7 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠧ | 8 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ✔ | 8 | Results for FOCUS D established in expertise for UBA (Ranke 2014) [7.2 s]
- ⠏ | 0 | Iteratively reweighted least squares (IRLS) fitting ⠋ | 1 | Iteratively reweighted least squares (IRLS) fitting ⠙ | 1 1 | Iteratively reweighted least squares (IRLS) fitting ✔ | 1 1 | Iteratively reweighted least squares (IRLS) fitting [9.0 s]
+ ⠏ | 0 | Calculation of FOCUS chi2 error levels ⠋ | 1 | Calculation of FOCUS chi2 error levels ⠙ | 2 | Calculation of FOCUS chi2 error levels ✔ | 2 | Calculation of FOCUS chi2 error levels [2.4 s]
+ ⠏ | 0 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠋ | 1 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠙ | 2 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠹ | 3 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠸ | 4 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠼ | 5 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠴ | 6 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠦ | 7 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ⠧ | 8 | Results for FOCUS D established in expertise for UBA (Ranke 2014) ✔ | 8 | Results for FOCUS D established in expertise for UBA (Ranke 2014) [7.1 s]
+ ⠏ | 0 | Iteratively reweighted least squares (IRLS) fitting ⠋ | 1 | Iteratively reweighted least squares (IRLS) fitting ⠙ | 1 1 | Iteratively reweighted least squares (IRLS) fitting ✔ | 1 1 | Iteratively reweighted least squares (IRLS) fitting [8.8 s]
────────────────────────────────────────────────────────────────────────────────
test_irls.R:44: skip: Reweighting method 'tc' works
Too much trouble with datasets that are randomly generated
────────────────────────────────────────────────────────────────────────────────
⠏ | 0 | Fitting the logistic model ⠋ | 1 | Fitting the logistic model ⠙ | 1 1 | Fitting the logistic model ✔ | 1 1 | Fitting the logistic model [0.5 s]
────────────────────────────────────────────────────────────────────────────────
-test_logistic.R:42: skip: The logistic fit can be done via differential equation
+test_logistic.R:41: skip: The logistic fit can be done via differential equation
Skip slow fit of logistic model using deSolve without compilation
────────────────────────────────────────────────────────────────────────────────
⠏ | 0 | Model predictions with mkinpredict ⠋ | 1 | Model predictions with mkinpredict ⠙ | 2 | Model predictions with mkinpredict ⠹ | 3 | Model predictions with mkinpredict ✔ | 3 | Model predictions with mkinpredict [0.3 s]
- ⠏ | 0 | Fitting of parent only models ⠋ | 1 | Fitting of parent only models ⠙ | 2 | Fitting of parent only models ⠹ | 3 | Fitting of parent only models ⠸ | 4 | Fitting of parent only models ⠼ | 5 | Fitting of parent only models ⠴ | 6 | Fitting of parent only models ⠦ | 7 | Fitting of parent only models ⠧ | 8 | Fitting of parent only models ⠇ | 9 | Fitting of parent only models ⠏ | 10 | Fitting of parent only models ⠋ | 11 | Fitting of parent only models ⠙ | 12 | Fitting of parent only models ⠹ | 13 | Fitting of parent only models ⠸ | 14 | Fitting of parent only models ⠼ | 15 | Fitting of parent only models ⠴ | 16 | Fitting of parent only models ⠦ | 17 | Fitting of parent only models ⠧ | 18 | Fitting of parent only models ⠇ | 19 | Fitting of parent only models ⠏ | 20 | Fitting of parent only models ⠋ | 21 | Fitting of parent only models ✔ | 21 | Fitting of parent only models [23.9 s]
- ⠏ | 0 | Complex test case from Schaefer et al. (2007) Piacenza paper ⠋ | 1 | Complex test case from Schaefer et al. (2007) Piacenza paper ⠙ | 2 | Complex test case from Schaefer et al. (2007) Piacenza paper ✔ | 2 | Complex test case from Schaefer et al. (2007) Piacenza paper [6.0 s]
+ ⠏ | 0 | Evaluations according to the NAFTA guidance from 2015 ⠋ | 1 | Evaluations according to the NAFTA guidance from 2015 ⠙ | 1 1 | Evaluations according to the NAFTA guidance from 2015 ⠙ | 2 | Evaluations according to the NAFTA guidance from 2015 ⠹ | 3 | Evaluations according to the NAFTA guidance from 2015 ⠸ | 4 | Evaluations according to the NAFTA guidance from 2015 ⠼ | 5 | Evaluations according to the NAFTA guidance from 2015 ⠴ | 6 | Evaluations according to the NAFTA guidance from 2015 ⠦ | 7 | Evaluations according to the NAFTA guidance from 2015 ✔ | 7 | Evaluations according to the NAFTA guidance from 2015 [0.7 s]
+ ⠏ | 0 | Fitting of parent only models ⠋ | 1 | Fitting of parent only models ⠙ | 2 | Fitting of parent only models ⠹ | 3 | Fitting of parent only models ⠸ | 4 | Fitting of parent only models ⠼ | 5 | Fitting of parent only models ⠴ | 6 | Fitting of parent only models ⠦ | 7 | Fitting of parent only models ⠧ | 8 | Fitting of parent only models ⠇ | 9 | Fitting of parent only models ⠏ | 10 | Fitting of parent only models ⠋ | 11 | Fitting of parent only models ⠙ | 12 | Fitting of parent only models ⠹ | 13 | Fitting of parent only models ⠸ | 14 | Fitting of parent only models ⠼ | 15 | Fitting of parent only models ⠴ | 16 | Fitting of parent only models ⠦ | 17 | Fitting of parent only models ⠧ | 18 | Fitting of parent only models ⠇ | 19 | Fitting of parent only models ⠏ | 20 | Fitting of parent only models ⠋ | 21 | Fitting of parent only models ✔ | 21 | Fitting of parent only models [23.8 s]
+ ⠏ | 0 | Calculation of maximum time weighted average concentrations (TWAs) ⠋ | 1 | Calculation of maximum time weighted average concentrations (TWAs) ⠙ | 2 | Calculation of maximum time weighted average concentrations (TWAs) ⠹ | 3 | Calculation of maximum time weighted average concentrations (TWAs) ⠸ | 4 | Calculation of maximum time weighted average concentrations (TWAs) ⠼ | 5 | Calculation of maximum time weighted average concentrations (TWAs) ⠴ | 6 | Calculation of maximum time weighted average concentrations (TWAs) ⠦ | 7 | Calculation of maximum time weighted average concentrations (TWAs) ⠧ | 8 | Calculation of maximum time weighted average concentrations (TWAs) ✔ | 8 | Calculation of maximum time weighted average concentrations (TWAs) [7.2 s]
+ ⠏ | 0 | Plotting ⠋ | 1 | Plotting ⠙ | 2 | Plotting ✔ | 2 | Plotting [0.4 s]
+ ⠏ | 0 | Complex test case from Schaefer et al. (2007) Piacenza paper ⠋ | 1 | Complex test case from Schaefer et al. (2007) Piacenza paper ⠙ | 2 | Complex test case from Schaefer et al. (2007) Piacenza paper ✔ | 2 | Complex test case from Schaefer et al. (2007) Piacenza paper [5.9 s]
⠏ | 0 | Results for synthetic data established in expertise for UBA (Ranke 2014) ⠋ | 1 | Results for synthetic data established in expertise for UBA (Ranke 2014) ⠙ | 2 | Results for synthetic data established in expertise for UBA (Ranke 2014) ⠹ | 3 | Results for synthetic data established in expertise for UBA (Ranke 2014) ⠸ | 4 | Results for synthetic data established in expertise for UBA (Ranke 2014) ✔ | 4 | Results for synthetic data established in expertise for UBA (Ranke 2014) [7.5 s]
- ⠏ | 0 | Calculation of maximum time weighted average concentrations (TWAs) ⠋ | 1 | Calculation of maximum time weighted average concentrations (TWAs) ⠙ | 2 | Calculation of maximum time weighted average concentrations (TWAs) ⠹ | 3 | Calculation of maximum time weighted average concentrations (TWAs) ⠸ | 4 | Calculation of maximum time weighted average concentrations (TWAs) ⠼ | 5 | Calculation of maximum time weighted average concentrations (TWAs) ⠴ | 6 | Calculation of maximum time weighted average concentrations (TWAs) ⠦ | 7 | Calculation of maximum time weighted average concentrations (TWAs) ⠧ | 8 | Calculation of maximum time weighted average concentrations (TWAs) ✔ | 8 | Calculation of maximum time weighted average concentrations (TWAs) [8.4 s]
══ Results ═════════════════════════════════════════════════════════════════════
-Duration: 65.5 s
+Duration: 65.9 s
-OK: 50
+OK: 59
Failed: 0
Warnings: 0
Skipped: 2
diff --git a/tests/figs/deps.txt b/tests/figs/deps.txt
new file mode 100644
index 00000000..0f6c3754
--- /dev/null
+++ b/tests/figs/deps.txt
@@ -0,0 +1,3 @@
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diff --git a/tests/figs/plotting/mmkin-plot-for-focus-c.svg b/tests/figs/plotting/mmkin-plot-for-focus-c.svg
new file mode 100644
index 00000000..1c697328
--- /dev/null
+++ b/tests/figs/plotting/mmkin-plot-for-focus-c.svg
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+<circle cx='662.77' cy='416.91' r='1.89pt' style='stroke-width: 0.75;' clip-path='url(#cpNDAxLjMzfDY5OC44M3w1MjQuNTl8MzA5LjE3)' />
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+<defs>
+ <clipPath id='cpMC4wMHw3MjAuMDB8NTc2LjAwfDAuMDA='>
+ <rect x='0.00' y='0.00' width='720.00' height='576.00' />
+ </clipPath>
+</defs>
+<g clip-path='url(#cpMC4wMHw3MjAuMDB8NTc2LjAwfDAuMDA=)'><text x='512.06' y='303.12' style='font-size: 8.40px; font-family: Liberation Sans;' textLength='76.05px' lengthAdjust='spacingAndGlyphs'>FOCUS_D residuals</text></g>
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+ <clipPath id='cpNTkuMDR8Njg5Ljc2fDUwMi41Nnw1OS4wNA=='>
+ <rect x='59.04' y='59.04' width='630.72' height='443.52' />
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diff --git a/tests/testthat/test_twa.R b/tests/testthat/test_plots_twa.R
index 42b74a7f..fe0ba325 100644
--- a/tests/testthat/test_twa.R
+++ b/tests/testthat/test_plots_twa.R
@@ -1,4 +1,4 @@
-# Copyright (C) 2016,2017,2018 Johannes Ranke
+# Copyright (C) 2016-2019 Johannes Ranke
# Contact: jranke@uni-bremen.de
# This file is part of the R package mkin
@@ -16,20 +16,20 @@
# You should have received a copy of the GNU General Public License along with
# this program. If not, see <http://www.gnu.org/licenses/>
-context("Calculation of maximum time weighted average concentrations (TWAs)")
+models <- c("SFO", "FOMC", "DFOP", "HS")
+fits <- mmkin(models,
+ list(FOCUS_C = FOCUS_2006_C, FOCUS_D = FOCUS_2006_D),
+ quiet = TRUE, cores = if (Sys.getenv("TRAVIS") == "") 15 else 1)
+context("Calculation of maximum time weighted average concentrations (TWAs)")
test_that("Time weighted average concentrations are correct", {
skip_on_cran()
- twa_models <- c("SFO", "FOMC", "DFOP", "HS")
- fits <- mmkin(twa_models,
- list(FOCUS_C = FOCUS_2006_C, FOCUS_D = FOCUS_2006_D),
- quiet = TRUE, cores = if (Sys.getenv("TRAVIS") == "") 15 else 1)
outtimes_10 <- seq(0, 10, length.out = 10000)
for (ds in c("FOCUS_C", "FOCUS_D")) {
- for (model in twa_models) {
+ for (model in models) {
fit <- fits[[model, ds]]
bpar <- summary(fit)$bpar[, "Estimate"]
pred_10 <- mkinpredict(fit$mkinmod,
@@ -47,3 +47,15 @@ test_that("Time weighted average concentrations are correct", {
}
}
})
+
+context("Plotting")
+
+test_that("Plotting mmkin objects is reproducible", {
+ skip_on_cran()
+ mmkin_FOCUS_C <- function() plot(fits[, "FOCUS_C"])
+ mmkin_SFO <- function() plot(fits["SFO",])
+
+ vdiffr::expect_doppelganger("mmkin plot for FOCUS C", mmkin_FOCUS_C)
+ vdiffr::expect_doppelganger("mmkin plot for SFO (FOCUS C and D)", mmkin_SFO)
+})
+

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