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authorJohannes Ranke <jranke@uni-bremen.de>2020-11-05 08:31:21 +0100
committerJohannes Ranke <jranke@uni-bremen.de>2020-11-05 08:31:21 +0100
commit9298a503d8de99dad1f61d6eb8bc228dd4acce6b (patch)
tree22a8d261835d36e59c371a858598dbe309aa89ec /docs/dev/reference
parentf24a86c1f33e06c8114021c5c3956b5f7c400c18 (diff)
Fix link and update docs
Diffstat (limited to 'docs/dev/reference')
-rw-r--r--docs/dev/reference/Rplot001.pngbin14324 -> 19062 bytes
-rw-r--r--docs/dev/reference/Rplot002.pngbin57366 -> 24396 bytes
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-rw-r--r--docs/dev/reference/mkinfit.html167
-rw-r--r--docs/dev/reference/nlme.mmkin.html6
-rw-r--r--docs/dev/reference/saemix.html35
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diff --git a/docs/dev/reference/mkinfit.html b/docs/dev/reference/mkinfit.html
index 90fb26be..39bd12cb 100644
--- a/docs/dev/reference/mkinfit.html
+++ b/docs/dev/reference/mkinfit.html
@@ -80,7 +80,7 @@ likelihood function." />
</button>
<span class="navbar-brand">
<a class="navbar-link" href="../index.html">mkin</a>
- <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.3</span>
+ <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span>
</span>
</div>
@@ -128,7 +128,7 @@ likelihood function." />
</ul>
<ul class="nav navbar-nav navbar-right">
<li>
- <a href="http://github.com/jranke/mkin/">
+ <a href="https://github.com/jranke/mkin/">
<span class="fab fa fab fa-github fa-lg"></span>
</a>
@@ -147,7 +147,7 @@ likelihood function." />
<div class="col-md-9 contents">
<div class="page-header">
<h1>Fit a kinetic model to data with one or more state variables</h1>
- <small class="dont-index">Source: <a href='http://github.com/jranke/mkin/blob/master/R/mkinfit.R'><code>R/mkinfit.R</code></a></small>
+ <small class="dont-index">Source: <a href='https://github.com/jranke/mkin/blob/master/R/mkinfit.R'><code>R/mkinfit.R</code></a></small>
<div class="hidden name"><code>mkinfit.Rd</code></div>
</div>
@@ -163,32 +163,33 @@ degradation model parameters, as both of them are arguments of the
likelihood function.</p>
</div>
- <pre class="usage"><span class='fu'>mkinfit</span>(
- <span class='no'>mkinmod</span>,
- <span class='no'>observed</span>,
- <span class='kw'>parms.ini</span> <span class='kw'>=</span> <span class='st'>"auto"</span>,
- <span class='kw'>state.ini</span> <span class='kw'>=</span> <span class='st'>"auto"</span>,
- <span class='kw'>err.ini</span> <span class='kw'>=</span> <span class='st'>"auto"</span>,
- <span class='kw'>fixed_parms</span> <span class='kw'>=</span> <span class='kw'>NULL</span>,
- <span class='kw'>fixed_initials</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/names.html'>names</a></span>(<span class='no'>mkinmod</span>$<span class='no'>diffs</span>)[-<span class='fl'>1</span>],
- <span class='kw'>from_max_mean</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>,
- <span class='kw'>solution_type</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span>(<span class='st'>"auto"</span>, <span class='st'>"analytical"</span>, <span class='st'>"eigen"</span>, <span class='st'>"deSolve"</span>),
- <span class='kw'>method.ode</span> <span class='kw'>=</span> <span class='st'>"lsoda"</span>,
- <span class='kw'>use_compiled</span> <span class='kw'>=</span> <span class='st'>"auto"</span>,
- <span class='kw'>control</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span>(<span class='kw'>eval.max</span> <span class='kw'>=</span> <span class='fl'>300</span>, <span class='kw'>iter.max</span> <span class='kw'>=</span> <span class='fl'>200</span>),
- <span class='kw'>transform_rates</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>,
- <span class='kw'>transform_fractions</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>,
- <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>,
- <span class='kw'>atol</span> <span class='kw'>=</span> <span class='fl'>1e-08</span>,
- <span class='kw'>rtol</span> <span class='kw'>=</span> <span class='fl'>1e-10</span>,
- <span class='kw'>error_model</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span>(<span class='st'>"const"</span>, <span class='st'>"obs"</span>, <span class='st'>"tc"</span>),
- <span class='kw'>error_model_algorithm</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span>(<span class='st'>"auto"</span>, <span class='st'>"d_3"</span>, <span class='st'>"direct"</span>, <span class='st'>"twostep"</span>, <span class='st'>"threestep"</span>,
- <span class='st'>"fourstep"</span>, <span class='st'>"IRLS"</span>, <span class='st'>"OLS"</span>),
- <span class='kw'>reweight.tol</span> <span class='kw'>=</span> <span class='fl'>1e-08</span>,
- <span class='kw'>reweight.max.iter</span> <span class='kw'>=</span> <span class='fl'>10</span>,
- <span class='kw'>trace_parms</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>,
- <span class='no'>...</span>
-)</pre>
+ <pre class="usage"><span class='fu'>mkinfit</span><span class='op'>(</span>
+ <span class='va'>mkinmod</span>,
+ <span class='va'>observed</span>,
+ parms.ini <span class='op'>=</span> <span class='st'>"auto"</span>,
+ state.ini <span class='op'>=</span> <span class='st'>"auto"</span>,
+ err.ini <span class='op'>=</span> <span class='st'>"auto"</span>,
+ fixed_parms <span class='op'>=</span> <span class='cn'>NULL</span>,
+ fixed_initials <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/names.html'>names</a></span><span class='op'>(</span><span class='va'>mkinmod</span><span class='op'>$</span><span class='va'>diffs</span><span class='op'>)</span><span class='op'>[</span><span class='op'>-</span><span class='fl'>1</span><span class='op'>]</span>,
+ from_max_mean <span class='op'>=</span> <span class='cn'>FALSE</span>,
+ solution_type <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span><span class='st'>"auto"</span>, <span class='st'>"analytical"</span>, <span class='st'>"eigen"</span>, <span class='st'>"deSolve"</span><span class='op'>)</span>,
+ method.ode <span class='op'>=</span> <span class='st'>"lsoda"</span>,
+ use_compiled <span class='op'>=</span> <span class='st'>"auto"</span>,
+ control <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>eval.max <span class='op'>=</span> <span class='fl'>300</span>, iter.max <span class='op'>=</span> <span class='fl'>200</span><span class='op'>)</span>,
+ transform_rates <span class='op'>=</span> <span class='cn'>TRUE</span>,
+ transform_fractions <span class='op'>=</span> <span class='cn'>TRUE</span>,
+ quiet <span class='op'>=</span> <span class='cn'>FALSE</span>,
+ atol <span class='op'>=</span> <span class='fl'>1e-08</span>,
+ rtol <span class='op'>=</span> <span class='fl'>1e-10</span>,
+ error_model <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span><span class='st'>"const"</span>, <span class='st'>"obs"</span>, <span class='st'>"tc"</span><span class='op'>)</span>,
+ error_model_algorithm <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span><span class='st'>"auto"</span>, <span class='st'>"d_3"</span>, <span class='st'>"direct"</span>, <span class='st'>"twostep"</span>, <span class='st'>"threestep"</span>,
+ <span class='st'>"fourstep"</span>, <span class='st'>"IRLS"</span>, <span class='st'>"OLS"</span><span class='op'>)</span>,
+ reweight.tol <span class='op'>=</span> <span class='fl'>1e-08</span>,
+ reweight.max.iter <span class='op'>=</span> <span class='fl'>10</span>,
+ trace_parms <span class='op'>=</span> <span class='cn'>FALSE</span>,
+ test_residuals <span class='op'>=</span> <span class='cn'>FALSE</span>,
+ <span class='va'>...</span>
+<span class='op'>)</span></pre>
<h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a>Arguments</h2>
<table class="ref-arguments">
@@ -383,6 +384,10 @@ the error model parameters in IRLS fits.</p></td>
<td><p>Should a trace of the parameter values be listed?</p></td>
</tr>
<tr>
+ <th>test_residuals</th>
+ <td><p>Should the residuals be tested for normal distribution?</p></td>
+ </tr>
+ <tr>
<th>...</th>
<td><p>Further arguments that will be passed on to
<code><a href='https://rdrr.io/pkg/deSolve/man/ode.html'>deSolve::ode()</a></code>.</p></td>
@@ -417,22 +422,26 @@ Degradation Data. <em>Environments</em> 6(12) 124
<code><a href='https://rdrr.io/r/stats/AIC.html'>AIC</a></code> by virtue of the method <code><a href='logLik.mkinfit.html'>logLik.mkinfit</a></code>.</p>
<p>Fitting of several models to several datasets in a single call to
<code><a href='mmkin.html'>mmkin</a></code>.</p></div>
+ <h2 class="hasAnchor" id="author"><a class="anchor" href="#author"></a>Author</h2>
+
+ <p>Johannes Ranke</p>
<h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
<pre class="examples"><div class='input'>
<span class='co'># Use shorthand notation for parent only degradation</span>
-<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://rdrr.io/r/base/summary.html'>summary</a></span>(<span class='no'>fit</span>)</div><div class='output co'>#&gt; mkin version used for fitting: 0.9.50.3
-#&gt; R version used for fitting: 4.0.2
-#&gt; Date of fit: Thu Oct 8 09:12:15 2020
-#&gt; Date of summary: Thu Oct 8 09:12:15 2020
+<span class='va'>fit</span> <span class='op'>&lt;-</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='st'>"FOMC"</span>, <span class='va'>FOCUS_2006_C</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span>
+<span class='fu'><a href='https://rdrr.io/r/base/summary.html'>summary</a></span><span class='op'>(</span><span class='va'>fit</span><span class='op'>)</span>
+</div><div class='output co'>#&gt; mkin version used for fitting: 0.9.50.4
+#&gt; R version used for fitting: 4.0.3
+#&gt; Date of fit: Thu Nov 5 08:25:42 2020
+#&gt; Date of summary: Thu Nov 5 08:25:42 2020
#&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 using 222 model solutions performed in 0.045 s
+#&gt; Fitted using 222 model solutions performed in 0.049 s
#&gt;
#&gt; Error model: Constant variance
#&gt;
@@ -504,17 +513,20 @@ Degradation Data. <em>Environments</em> 6(12) 124
#&gt; 119 parent 0.6 1.092 -0.4919</div><div class='input'>
<span class='co'># One parent compound, one metabolite, both single first order.</span>
<span class='co'># We remove zero values from FOCUS dataset D in order to avoid warnings</span>
-<span class='no'>FOCUS_D</span> <span class='kw'>&lt;-</span> <span class='fu'><a href='https://rdrr.io/r/base/subset.html'>subset</a></span>(<span class='no'>FOCUS_2006_D</span>, <span class='no'>value</span> <span class='kw'>!=</span> <span class='fl'>0</span>)
+<span class='va'>FOCUS_D</span> <span class='op'>&lt;-</span> <span class='fu'><a href='https://rdrr.io/r/base/subset.html'>subset</a></span><span class='op'>(</span><span class='va'>FOCUS_2006_D</span>, <span class='va'>value</span> <span class='op'>!=</span> <span class='fl'>0</span><span class='op'>)</span>
<span class='co'># Use mkinsub for convenience in model formulation. Pathway to sink included per default.</span>
-<span class='no'>SFO_SFO</span> <span class='kw'>&lt;-</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='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>))</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='va'>SFO_SFO</span> <span class='op'>&lt;-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span>
+ parent <span class='op'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span>, <span class='st'>"m1"</span><span class='op'>)</span>,
+ m1 <span class='op'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span><span class='op'>)</span><span class='op'>)</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 quietly to the FOCUS example dataset D using defaults</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_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)</div><div class='output co'>#&gt; <span class='warning'>Warning: Shapiro-Wilk test for standardized residuals: p = 0.0165</span></div><div class='input'><span class='co'># Since mkin 0.9.50.3, we get a warning about non-normality of residuals,</span>
+<span class='va'>fit</span> <span class='op'>&lt;-</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span>
+<span class='co'># Since mkin 0.9.50.3, we get a warning about non-normality of residuals,</span>
<span class='co'># so we try an alternative error model</span>
-<span class='no'>fit.tc</span> <span class='kw'>&lt;-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>, <span class='kw'>error_model</span> <span class='kw'>=</span> <span class='st'>"tc"</span>)
+<span class='va'>fit.tc</span> <span class='op'>&lt;-</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span><span class='op'>)</span>
<span class='co'># This avoids the warning, and the likelihood ratio test confirms it is preferable</span>
-<span class='fu'><a href='https://rdrr.io/pkg/lmtest/man/lrtest.html'>lrtest</a></span>(<span class='no'>fit.tc</span>, <span class='no'>fit</span>)</div><div class='output co'>#&gt; Likelihood ratio test
+<span class='fu'><a href='https://rdrr.io/pkg/lmtest/man/lrtest.html'>lrtest</a></span><span class='op'>(</span><span class='va'>fit.tc</span>, <span class='va'>fit</span><span class='op'>)</span>
+</div><div class='output co'>#&gt; Likelihood ratio test
#&gt;
#&gt; Model 1: SFO_SFO with error model tc and fixed parameter(s) m1_0
#&gt; Model 2: SFO_SFO with error model const and fixed parameter(s) m1_0
@@ -523,10 +535,11 @@ Degradation Data. <em>Environments</em> 6(12) 124
#&gt; 2 5 -97.224 -1 64.483 9.737e-16 ***
#&gt; ---
#&gt; Signif. codes: 0 ‘***’ 0.001 ‘**’ 0.01 ‘*’ 0.05 ‘.’ 0.1 ‘ ’ 1</div><div class='input'><span class='co'># We can also allow for different variances of parent and metabolite as error model</span>
-<span class='no'>fit.obs</span> <span class='kw'>&lt;-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>, <span class='kw'>error_model</span> <span class='kw'>=</span> <span class='st'>"obs"</span>)
+<span class='va'>fit.obs</span> <span class='op'>&lt;-</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, error_model <span class='op'>=</span> <span class='st'>"obs"</span><span class='op'>)</span>
<span class='co'># This also avoids the warning about non-normality, but the two-component error model</span>
<span class='co'># has significantly higher likelihood</span>
-<span class='fu'><a href='https://rdrr.io/pkg/lmtest/man/lrtest.html'>lrtest</a></span>(<span class='no'>fit.obs</span>, <span class='no'>fit.tc</span>)</div><div class='output co'>#&gt; Likelihood ratio test
+<span class='fu'><a href='https://rdrr.io/pkg/lmtest/man/lrtest.html'>lrtest</a></span><span class='op'>(</span><span class='va'>fit.obs</span>, <span class='va'>fit.tc</span><span class='op'>)</span>
+</div><div class='output co'>#&gt; Likelihood ratio test
#&gt;
#&gt; Model 1: SFO_SFO with error model tc and fixed parameter(s) m1_0
#&gt; Model 2: SFO_SFO with error model obs and fixed parameter(s) m1_0
@@ -534,10 +547,12 @@ Degradation Data. <em>Environments</em> 6(12) 124
#&gt; 1 6 -64.983
#&gt; 2 6 -96.936 0 63.907 &lt; 2.2e-16 ***
#&gt; ---
-#&gt; Signif. codes: 0 ‘***’ 0.001 ‘**’ 0.01 ‘*’ 0.05 ‘.’ 0.1 ‘ ’ 1</div><div class='input'><span class='fu'><a href='parms.html'>parms</a></span>(<span class='no'>fit.tc</span>)</div><div class='output co'>#&gt; parent_0 k_parent k_m1 f_parent_to_m1 sigma_low
+#&gt; Signif. codes: 0 ‘***’ 0.001 ‘**’ 0.01 ‘*’ 0.05 ‘.’ 0.1 ‘ ’ 1</div><div class='input'><span class='fu'><a href='parms.html'>parms</a></span><span class='op'>(</span><span class='va'>fit.tc</span><span class='op'>)</span>
+</div><div class='output co'>#&gt; parent_0 k_parent k_m1 f_parent_to_m1 sigma_low
#&gt; 1.007343e+02 1.005562e-01 5.166712e-03 5.083933e-01 3.049891e-03
#&gt; rsd_high
-#&gt; 7.928117e-02 </div><div class='input'><span class='fu'><a href='endpoints.html'>endpoints</a></span>(<span class='no'>fit.tc</span>)</div><div class='output co'>#&gt; $ff
+#&gt; 7.928117e-02 </div><div class='input'><span class='fu'><a href='endpoints.html'>endpoints</a></span><span class='op'>(</span><span class='va'>fit.tc</span><span class='op'>)</span>
+</div><div class='output co'>#&gt; $ff
#&gt; parent_m1 parent_sink
#&gt; 0.5083933 0.4916067
#&gt;
@@ -551,27 +566,31 @@ Degradation Data. <em>Environments</em> 6(12) 124
<span class='co'># uncompiled deSolve, as it is so slow. More benchmarks are found in the</span>
<span class='co'># benchmark vignette</span>
<span class='co'># \dontrun{</span>
-<span class='kw'>if</span>(<span class='fu'><a href='https://rdrr.io/r/base/library.html'>require</a></span>(<span class='no'>rbenchmark</span>)) {
- <span class='fu'><a href='https://rdrr.io/pkg/rbenchmark/man/benchmark.html'>benchmark</a></span>(<span class='kw'>replications</span> <span class='kw'>=</span> <span class='fl'>1</span>, <span class='kw'>order</span> <span class='kw'>=</span> <span class='st'>"relative"</span>, <span class='kw'>columns</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span>(<span class='st'>"test"</span>, <span class='st'>"relative"</span>, <span class='st'>"elapsed"</span>),
- <span class='kw'>deSolve_compiled</span> <span class='kw'>=</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>, <span class='kw'>error_model</span> <span class='kw'>=</span> <span class='st'>"tc"</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'>TRUE</span>),
- <span class='kw'>eigen</span> <span class='kw'>=</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>, <span class='kw'>error_model</span> <span class='kw'>=</span> <span class='st'>"tc"</span>,
- <span class='kw'>solution_type</span> <span class='kw'>=</span> <span class='st'>"eigen"</span>),
- <span class='kw'>analytical</span> <span class='kw'>=</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>, <span class='kw'>error_model</span> <span class='kw'>=</span> <span class='st'>"tc"</span>,
- <span class='kw'>solution_type</span> <span class='kw'>=</span> <span class='st'>"analytical"</span>))
-}</div><div class='output co'>#&gt; test relative elapsed
-#&gt; 3 analytical 1.000 0.750
-#&gt; 1 deSolve_compiled 2.288 1.716
-#&gt; 2 eigen 2.821 2.116</div><div class='input'><span class='co'># }</span>
+<span class='kw'>if</span><span class='op'>(</span><span class='kw'><a href='https://rdrr.io/r/base/library.html'>require</a></span><span class='op'>(</span><span class='va'><a href='http://rbenchmark.googlecode.com'>rbenchmark</a></span><span class='op'>)</span><span class='op'>)</span> <span class='op'>{</span>
+ <span class='fu'><a href='https://rdrr.io/pkg/rbenchmark/man/benchmark.html'>benchmark</a></span><span class='op'>(</span>replications <span class='op'>=</span> <span class='fl'>1</span>, order <span class='op'>=</span> <span class='st'>"relative"</span>, columns <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span><span class='st'>"test"</span>, <span class='st'>"relative"</span>, <span class='st'>"elapsed"</span><span class='op'>)</span>,
+ deSolve_compiled <span class='op'>=</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span>,
+ solution_type <span class='op'>=</span> <span class='st'>"deSolve"</span>, use_compiled <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span>,
+ eigen <span class='op'>=</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span>,
+ solution_type <span class='op'>=</span> <span class='st'>"eigen"</span><span class='op'>)</span>,
+ analytical <span class='op'>=</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span>,
+ solution_type <span class='op'>=</span> <span class='st'>"analytical"</span><span class='op'>)</span><span class='op'>)</span>
+<span class='op'>}</span>
+</div><div class='output co'>#&gt; <span class='message'>Loading required package: rbenchmark</span></div><div class='output co'>#&gt; test relative elapsed
+#&gt; 3 analytical 1.000 0.746
+#&gt; 1 deSolve_compiled 2.288 1.707
+#&gt; 2 eigen 2.708 2.020</div><div class='input'><span class='co'># }</span>
<span class='co'># Use stepwise fitting, using optimised parameters from parent only fit, FOMC-SFO</span>
<span class='co'># \dontrun{</span>
-<span class='no'>FOMC_SFO</span> <span class='kw'>&lt;-</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'>"FOMC"</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>))</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'>fit.FOMC_SFO</span> <span class='kw'>&lt;-</span> <span class='fu'>mkinfit</span>(<span class='no'>FOMC_SFO</span>, <span class='no'>FOCUS_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)</div><div class='output co'>#&gt; <span class='warning'>Warning: Shapiro-Wilk test for standardized residuals: p = 0.0499</span></div><div class='input'><span class='co'># Again, we get a warning and try a more sophisticated error model</span>
-<span class='no'>fit.FOMC_SFO.tc</span> <span class='kw'>&lt;-</span> <span class='fu'>mkinfit</span>(<span class='no'>FOMC_SFO</span>, <span class='no'>FOCUS_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>, <span class='kw'>error_model</span> <span class='kw'>=</span> <span class='st'>"tc"</span>)
+<span class='va'>FOMC_SFO</span> <span class='op'>&lt;-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span>
+ parent <span class='op'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"FOMC"</span>, <span class='st'>"m1"</span><span class='op'>)</span>,
+ m1 <span class='op'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span><span class='op'>)</span><span class='op'>)</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='va'>fit.FOMC_SFO</span> <span class='op'>&lt;-</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='va'>FOMC_SFO</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span>
+<span class='co'># Again, we get a warning and try a more sophisticated error model</span>
+<span class='va'>fit.FOMC_SFO.tc</span> <span class='op'>&lt;-</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='va'>FOMC_SFO</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span><span class='op'>)</span>
<span class='co'># This model has a higher likelihood, but not significantly so</span>
-<span class='fu'><a href='https://rdrr.io/pkg/lmtest/man/lrtest.html'>lrtest</a></span>(<span class='no'>fit.tc</span>, <span class='no'>fit.FOMC_SFO.tc</span>)</div><div class='output co'>#&gt; Likelihood ratio test
+<span class='fu'><a href='https://rdrr.io/pkg/lmtest/man/lrtest.html'>lrtest</a></span><span class='op'>(</span><span class='va'>fit.tc</span>, <span class='va'>fit.FOMC_SFO.tc</span><span class='op'>)</span>
+</div><div class='output co'>#&gt; Likelihood ratio test
#&gt;
#&gt; Model 1: FOMC_SFO with error model tc and fixed parameter(s) m1_0
#&gt; Model 2: SFO_SFO with error model tc and fixed parameter(s) m1_0
@@ -579,10 +598,11 @@ Degradation Data. <em>Environments</em> 6(12) 124
#&gt; 1 7 -64.829
#&gt; 2 6 -64.983 -1 0.3075 0.5792</div><div class='input'><span class='co'># Also, the missing standard error for log_beta and the t-tests for alpha</span>
<span class='co'># and beta indicate overparameterisation</span>
-<span class='fu'><a href='https://rdrr.io/r/base/summary.html'>summary</a></span>(<span class='no'>fit.FOMC_SFO.tc</span>, <span class='kw'>data</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>)</div><div class='output co'>#&gt; <span class='warning'>Warning: NaNs produced</span></div><div class='output co'>#&gt; <span class='warning'>Warning: NaNs produced</span></div><div class='output co'>#&gt; <span class='warning'>Warning: diag(.) had 0 or NA entries; non-finite result is doubtful</span></div><div class='output co'>#&gt; mkin version used for fitting: 0.9.50.3
-#&gt; R version used for fitting: 4.0.2
-#&gt; Date of fit: Thu Oct 8 09:12:29 2020
-#&gt; Date of summary: Thu Oct 8 09:12:29 2020
+<span class='fu'><a href='https://rdrr.io/r/base/summary.html'>summary</a></span><span class='op'>(</span><span class='va'>fit.FOMC_SFO.tc</span>, data <span class='op'>=</span> <span class='cn'>FALSE</span><span class='op'>)</span>
+</div><div class='output co'>#&gt; <span class='warning'>Warning: NaNs produced</span></div><div class='output co'>#&gt; <span class='warning'>Warning: NaNs produced</span></div><div class='output co'>#&gt; <span class='warning'>Warning: diag(.) had 0 or NA entries; non-finite result is doubtful</span></div><div class='output co'>#&gt; mkin version used for fitting: 0.9.50.4
+#&gt; R version used for fitting: 4.0.3
+#&gt; Date of fit: Thu Nov 5 08:25:56 2020
+#&gt; Date of summary: Thu Nov 5 08:25:56 2020
#&gt;
#&gt; Equations:
#&gt; d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent
@@ -591,7 +611,7 @@ Degradation Data. <em>Environments</em> 6(12) 124
#&gt;
#&gt; Model predictions using solution type deSolve
#&gt;
-#&gt; Fitted using 3611 model solutions performed in 2.61 s
+#&gt; Fitted using 3611 model solutions performed in 2.673 s
#&gt;
#&gt; Error model: Two-component variance function
#&gt;
@@ -684,10 +704,11 @@ Degradation Data. <em>Environments</em> 6(12) 124
#&gt; parent 6.812 22.7 6.834
#&gt; m1 136.661 454.0 NA</div><div class='input'>
<span class='co'># We can easily use starting parameters from the parent only fit (only for illustration)</span>
-<span class='no'>fit.FOMC</span> <span class='kw'>=</span> <span class='fu'>mkinfit</span>(<span class='st'>"FOMC"</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>, <span class='kw'>error_model</span> <span class='kw'>=</span> <span class='st'>"tc"</span>)
-<span class='no'>fit.FOMC_SFO</span> <span class='kw'>&lt;-</span> <span class='fu'>mkinfit</span>(<span class='no'>FOMC_SFO</span>, <span class='no'>FOCUS_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>,
- <span class='kw'>parms.ini</span> <span class='kw'>=</span> <span class='no'>fit.FOMC</span>$<span class='no'>bparms.ode</span>, <span class='kw'>error_model</span> <span class='kw'>=</span> <span class='st'>"tc"</span>)
-<span class='co'># }</span></div></pre>
+<span class='va'>fit.FOMC</span> <span class='op'>=</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='st'>"FOMC"</span>, <span class='va'>FOCUS_2006_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span><span class='op'>)</span>
+<span class='va'>fit.FOMC_SFO</span> <span class='op'>&lt;-</span> <span class='fu'>mkinfit</span><span class='op'>(</span><span class='va'>FOMC_SFO</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>,
+ parms.ini <span class='op'>=</span> <span class='va'>fit.FOMC</span><span class='op'>$</span><span class='va'>bparms.ode</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span><span class='op'>)</span>
+<span class='co'># }</span>
+</div></pre>
</div>
<div class="col-md-3 hidden-xs hidden-sm" id="pkgdown-sidebar">
<nav id="toc" data-toggle="toc" class="sticky-top">
@@ -703,7 +724,7 @@ Degradation Data. <em>Environments</em> 6(12) 124
</div>
<div class="pkgdown">
- <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.5.1.</p>
+ <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.6.1.</p>
</div>
</footer>
diff --git a/docs/dev/reference/nlme.mmkin.html b/docs/dev/reference/nlme.mmkin.html
index 3fa4d97b..c3cc53ff 100644
--- a/docs/dev/reference/nlme.mmkin.html
+++ b/docs/dev/reference/nlme.mmkin.html
@@ -180,7 +180,7 @@ have been obtained by fitting the same model to a list of datasets.</p>
<colgroup><col class="name" /><col class="desc" /></colgroup>
<tr>
<th>model</th>
- <td><p>An <code><a href='mmkin.html'>mmkin</a></code> row object.</p></td>
+ <td><p>An <a href='mmkin.html'>mmkin</a> row object.</p></td>
</tr>
<tr>
<th>data</th>
@@ -262,13 +262,13 @@ methods that will automatically work on 'nlme.mmkin' objects, such as
<code><a href='https://rdrr.io/pkg/nlme/man/intervals.html'>nlme::intervals()</a></code>, <code><a href='https://rdrr.io/pkg/nlme/man/anova.lme.html'>nlme::anova.lme()</a></code> and <code><a href='https://rdrr.io/pkg/nlme/man/coef.lme.html'>nlme::coef.lme()</a></code>.</p>
<h2 class="hasAnchor" id="see-also"><a class="anchor" href="#see-also"></a>See also</h2>
- <div class='dont-index'><p><code><a href='nlme_function.html'>nlme_function</a></code></p></div>
+ <div class='dont-index'><p><code><a href='nlme_function.html'>nlme_function()</a></code></p></div>
<h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
<pre class="examples"><div class='input'><span class='va'>ds</span> <span class='op'>&lt;-</span> <span class='fu'><a href='https://rdrr.io/r/base/lapply.html'>lapply</a></span><span class='op'>(</span><span class='va'>experimental_data_for_UBA_2019</span><span class='op'>[</span><span class='fl'>6</span><span class='op'>:</span><span class='fl'>10</span><span class='op'>]</span>,
<span class='kw'>function</span><span class='op'>(</span><span class='va'>x</span><span class='op'>)</span> <span class='fu'><a href='https://rdrr.io/r/base/subset.html'>subset</a></span><span class='op'>(</span><span class='va'>x</span><span class='op'>$</span><span class='va'>data</span><span class='op'>[</span><span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span><span class='st'>"name"</span>, <span class='st'>"time"</span>, <span class='st'>"value"</span><span class='op'>)</span><span class='op'>]</span>, <span class='va'>name</span> <span class='op'>==</span> <span class='st'>"parent"</span><span class='op'>)</span><span class='op'>)</span>
<span class='va'>f</span> <span class='op'>&lt;-</span> <span class='fu'><a href='mmkin.html'>mmkin</a></span><span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span><span class='st'>"SFO"</span>, <span class='st'>"DFOP"</span><span class='op'>)</span>, <span class='va'>ds</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, cores <span class='op'>=</span> <span class='fl'>1</span><span class='op'>)</span>
-</div><div class='output co'>#&gt; <span class='warning'>Warning: Shapiro-Wilk test for standardized residuals: p = 0.0195</span></div><div class='output co'>#&gt; <span class='warning'>Warning: Shapiro-Wilk test for standardized residuals: p = 0.00985</span></div><div class='output co'>#&gt; <span class='warning'>Warning: Shapiro-Wilk test for standardized residuals: p = 0.011</span></div><div class='input'><span class='kw'><a href='https://rdrr.io/r/base/library.html'>library</a></span><span class='op'>(</span><span class='va'><a href='https://svn.r-project.org/R-packages/trunk/nlme/'>nlme</a></span><span class='op'>)</span>
+<span class='kw'><a href='https://rdrr.io/r/base/library.html'>library</a></span><span class='op'>(</span><span class='va'><a href='https://svn.r-project.org/R-packages/trunk/nlme/'>nlme</a></span><span class='op'>)</span>
<span class='va'>f_nlme_sfo</span> <span class='op'>&lt;-</span> <span class='fu'><a href='https://rdrr.io/pkg/nlme/man/nlme.html'>nlme</a></span><span class='op'>(</span><span class='va'>f</span><span class='op'>[</span><span class='st'>"SFO"</span>, <span class='op'>]</span><span class='op'>)</span>
<span class='va'>f_nlme_dfop</span> <span class='op'>&lt;-</span> <span class='fu'><a href='https://rdrr.io/pkg/nlme/man/nlme.html'>nlme</a></span><span class='op'>(</span><span class='va'>f</span><span class='op'>[</span><span class='st'>"DFOP"</span>, <span class='op'>]</span><span class='op'>)</span>
<span class='fu'><a href='https://rdrr.io/r/stats/AIC.html'>AIC</a></span><span class='op'>(</span><span class='va'>f_nlme_sfo</span>, <span class='va'>f_nlme_dfop</span><span class='op'>)</span>
diff --git a/docs/dev/reference/saemix.html b/docs/dev/reference/saemix.html
index 2c4fd2d7..c8cf9fab 100644
--- a/docs/dev/reference/saemix.html
+++ b/docs/dev/reference/saemix.html
@@ -153,7 +153,7 @@ list of mkinfit objects that have been obtained by fitting the same model to
a list of datasets.</p>
</div>
- <pre class="usage"><span class='fu'>saemix_model</span><span class='op'>(</span><span class='va'>object</span>, cores <span class='op'>=</span> <span class='fu'>parallel</span><span class='fu'>::</span><span class='fu'><a href='https://rdrr.io/r/parallel/detectCores.html'>detectCores</a></span><span class='op'>(</span><span class='op'>)</span><span class='op'>)</span>
+ <pre class="usage"><span class='fu'>saemix_model</span><span class='op'>(</span><span class='va'>object</span>, cores <span class='op'>=</span> <span class='fl'>1</span><span class='op'>)</span>
<span class='fu'>saemix_data</span><span class='op'>(</span><span class='va'>object</span>, <span class='va'>...</span><span class='op'>)</span></pre>
@@ -162,12 +162,15 @@ a list of datasets.</p>
<colgroup><col class="name" /><col class="desc" /></colgroup>
<tr>
<th>object</th>
- <td><p>An mmkin row object containing several fits of the same model to different datasets</p></td>
+ <td><p>An mmkin row object containing several fits of the same model
+to different datasets</p></td>
</tr>
<tr>
<th>cores</th>
- <td><p>The number of cores to be used for multicore processing.
-On Windows machines, cores &gt; 1 is currently not supported.</p></td>
+ <td><p>The number of cores to be used for multicore processing using
+<code><a href='https://rdrr.io/r/parallel/mclapply.html'>parallel::mclapply()</a></code>. Using more than 1 core is experimental and may
+lead to uncontrolled forking, apparently depending on the BLAS version
+used.</p></td>
</tr>
<tr>
<th>...</th>
@@ -237,8 +240,8 @@ variances of the deviations of the parameters from these mean values.</p>
#&gt; res &lt;- unlist(res_list)
#&gt; return(res)
#&gt; }
-#&gt; &lt;bytecode: 0x555555c89340&gt;
-#&gt; &lt;environment: 0x555555c82680&gt;
+#&gt; &lt;bytecode: 0x55555d62aeb8&gt;
+#&gt; &lt;environment: 0x55555e35c170&gt;
#&gt; Nb of parameters: 4
#&gt; parameter names: parent_0 log_k_parent log_k_A1 f_parent_ilr_1
#&gt; distribution:
@@ -271,10 +274,10 @@ variances of the deviations of the parameters from these mean values.</p>
nbiter.saemix <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span><span class='fl'>200</span>, <span class='fl'>80</span><span class='op'>)</span><span class='op'>)</span>
<span class='va'>f_saemix</span> <span class='op'>&lt;-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/saemix.html'>saemix</a></span><span class='op'>(</span><span class='va'>m_saemix</span>, <span class='va'>d_saemix</span>, <span class='va'>saemix_options</span><span class='op'>)</span>
</div><div class='output co'>#&gt; Running main SAEM algorithm
-#&gt; [1] "Thu Oct 15 14:51:26 2020"
+#&gt; [1] "Thu Nov 5 08:26:39 2020"
#&gt; ..
#&gt; Minimisation finished
-#&gt; [1] "Thu Oct 15 14:53:18 2020"</div><div class='img'><img src='saemix-1.png' alt='' width='700' height='433' /></div><div class='output co'>#&gt; Nonlinear mixed-effects model fit by the SAEM algorithm
+#&gt; [1] "Thu Nov 5 08:28:33 2020"</div><div class='img'><img src='saemix-1.png' alt='' width='700' height='433' /></div><div class='output co'>#&gt; Nonlinear mixed-effects model fit by the SAEM algorithm
#&gt; -----------------------------------
#&gt; ---- Data ----
#&gt; -----------------------------------
@@ -338,8 +341,8 @@ variances of the deviations of the parameters from these mean values.</p>
#&gt; res &lt;- unlist(res_list)
#&gt; return(res)
#&gt; }
-#&gt; &lt;bytecode: 0x555555c89340&gt;
-#&gt; &lt;environment: 0x555555c82680&gt;
+#&gt; &lt;bytecode: 0x55555d62aeb8&gt;
+#&gt; &lt;environment: 0x55555e35c170&gt;
#&gt; Nb of parameters: 4
#&gt; parameter names: parent_0 log_k_parent log_k_A1 f_parent_ilr_1
#&gt; distribution:
@@ -483,8 +486,8 @@ variances of the deviations of the parameters from these mean values.</p>
#&gt; res &lt;- unlist(res_list)
#&gt; return(res)
#&gt; }
-#&gt; &lt;bytecode: 0x555555c89340&gt;
-#&gt; &lt;environment: 0x55555df58cf8&gt;
+#&gt; &lt;bytecode: 0x55555d62aeb8&gt;
+#&gt; &lt;environment: 0x55555cd8e028&gt;
#&gt; Nb of parameters: 2
#&gt; parameter names: parent_0 log_k_parent
#&gt; distribution:
@@ -510,10 +513,10 @@ variances of the deviations of the parameters from these mean values.</p>
#&gt; Structured data: value ~ time + name | ds
#&gt; X variable for graphs: time () </div><div class='input'><span class='va'>f_saemix_tc</span> <span class='op'>&lt;-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/saemix.html'>saemix</a></span><span class='op'>(</span><span class='va'>m_saemix_tc</span>, <span class='va'>d_saemix_tc</span>, <span class='va'>saemix_options</span><span class='op'>)</span>
</div><div class='output co'>#&gt; Running main SAEM algorithm
-#&gt; [1] "Thu Oct 15 14:53:35 2020"
+#&gt; [1] "Thu Nov 5 08:28:50 2020"
#&gt; ..
#&gt; Minimisation finished
-#&gt; [1] "Thu Oct 15 14:54:25 2020"</div><div class='output co'>#&gt; Nonlinear mixed-effects model fit by the SAEM algorithm
+#&gt; [1] "Thu Nov 5 08:29:41 2020"</div><div class='output co'>#&gt; Nonlinear mixed-effects model fit by the SAEM algorithm
#&gt; -----------------------------------
#&gt; ---- Data ----
#&gt; -----------------------------------
@@ -577,8 +580,8 @@ variances of the deviations of the parameters from these mean values.</p>
#&gt; res &lt;- unlist(res_list)
#&gt; return(res)
#&gt; }
-#&gt; &lt;bytecode: 0x555555c89340&gt;
-#&gt; &lt;environment: 0x55555df58cf8&gt;
+#&gt; &lt;bytecode: 0x55555d62aeb8&gt;
+#&gt; &lt;environment: 0x55555cd8e028&gt;
#&gt; Nb of parameters: 2
#&gt; parameter names: parent_0 log_k_parent
#&gt; distribution:

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