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2022-08-09Update docs for saemJohannes Ranke1-3/+3
2022-08-08Error on unsupported saemix transformationsJohannes Ranke1-2/+13
Also, support FOMC with saemix transformations
2022-08-08Fix fitting HS with saemix transformationsJohannes Ranke1-8/+19
2022-07-21Summary method for mmkin objectsJohannes Ranke4-41/+199
Also, add a method for gathering convergence information and a method for gathering information on ill-defined parameters
2022-07-21Updates to summary.mkinfitJohannes Ranke1-2/+2
2022-07-08Use inherits() instead of comparing class to stringJohannes Ranke1-1/+1
2022-07-08Store DLL info in mkinmod objects for performanceJohannes Ranke2-3/+4
Thanks to Tomas Kalibera for his analysis of the problem on the r-package-devel mailing list and for the suggestion on how to fix it. See the current benchmark vignette for the new data on mkin 1.1.1 with R 4.2.1, with unprecedented performance.
2022-04-13More control of y axes in plot.mkinfit, updatesJohannes Ranke1-6/+11
Documentation and test results were updated, the latter with regard to the previous work on plot.mixed.mmkin.
2022-04-12Fix using defaults for log rate constantsJohannes Ranke1-1/+3
2022-04-09Improvements to mean_degparms() and plot.mixed.mmkin()Johannes Ranke3-10/+26
- New argument 'default_log_parms' for mean_degparms() - 'plot.mixed.mmkin': Pass the frame argument also to residual plots, take the 'default_log_parms' argument for 'mean_degparms' used for constructing approximate population curves, plot population curve last to avoid that it is covered by data
2022-03-19Test saemix without special analytical solutionsJohannes Ranke1-12/+20
Also increase the performance a bit (from about 210 s to about 140 s in the case of DFOP with four chains and 300, 100 iterations).
2022-03-19Improvements to CAKE_export()Johannes Ranke1-3/+8
2022-03-16Use saemix in help page, typo in vignetteJohannes Ranke1-35/+36
2022-03-14Reduce check time for CRAN, releasev1.1.0Johannes Ranke3-5/+6
2022-03-07Remove nlmixr interface for release of mkin 1.1.0Johannes Ranke7-977/+5
I am postponing my attempts to get the nlmixr interface to CRAN, given some problems with nlmixr using R-devel under Windows, see https://github.com/nlmixrdevelopment/nlmixr/issues/596 and https://github.com/r-hub/rhub/issues/512, which is fixed by the removal of nlmixr from the testsuite. For the tests to be more platform independent, the biphasic mixed effects models test dataset was defined in a way that fitting should be more robust (less ill-defined).
2022-03-03Update link to 2,4-D dataJohannes Ranke1-1/+1
2022-03-02Make tests more platform independent, update docsJohannes Ranke1-2/+1
2022-03-02Fix nlmixr fits with parallel metabolitesJohannes Ranke1-1/+29
2022-03-02Add a test for tffm0()Johannes Ranke1-8/+11
2022-03-01Avoid using cat() for default output, testsJohannes Ranke2-4/+3
2022-03-01Add some more testsJohannes Ranke1-1/+2
2022-03-01Make it possible to fix parameters in saem.mmkinJohannes Ranke1-2/+3
By actually passing dot arguments (that can include fixed.estim) to saemixModel, as advertised in the docs.
2022-03-01Make it possible to specify a vector of fixed effectsJohannes Ranke1-1/+1
as obtained by mean_degparms(..., random = FALSE), instead of the list obtained by mean_degparms(, ... random = TRUE) that is passed by nlme.mmkin to nlme by default.
2022-02-28Improve tests, skip some on TravisJohannes Ranke3-3/+3
Respect digits argument when printing correlations in summaries
2022-02-28Improve algorithm summary for saemix fitsJohannes Ranke1-1/+3
2022-02-09Adapt saemix interface to saemix 3.0 on CRANJohannes Ranke3-3/+13
2021-11-17Update required saemix version, update testsJohannes Ranke1-3/+2
2021-10-08Round initial population values for nlmixrJohannes Ranke1-3/+3
This avoids numerical instabilities that sometimes occur with the FOCEI algorithm in nlmixr when the initial values are very close to the optimum values
2021-10-05Fix nlmixr for logit transformed parametersJohannes Ranke1-4/+11
2021-09-29Reduce noise in nlmixr.mmkin output in examplesJohannes Ranke1-14/+25
2021-09-27intervals() methods, more DFOP/tc variantsJohannes Ranke2-2/+181
2021-09-16Merge branch 'master' into nlmixrJohannes Ranke1-5/+2
2021-09-15Fix Open EFSA URL, changelog for 1.0.5v1.0.5Johannes Ranke1-1/+1
The EFSA URL failed on winbuilder because some cookie sets a different domain, so I am now using \href{} with the full link as link text instead of \url{}
2021-09-15Correction of the dimethenamid datasetJohannes Ranke1-2/+2
The data given in previous mkin versions for "Borstel 2" (Staudenmaier 2013) are in fact a subset of the "Borstel 1" data, with the "Borstel 2" data simply being further analysed for isomer composition by Staudenmaier (2013). While correcting this, the URL of the RAR published by EFSA was updated, as the EFSA Register of Questions was replaced by the Open EFSA portal. This also affects the recent publication in "Environments" [1], where these two datasets were pooled. However, the influence on the final results can be expected to be minimal. Out of the 16 observations for the Borstel soil, five were erroneously duplicated which just changes the weight of the different sampling points and modifies the variance. The conclusions of the publication are qualitative and are not considered to be affected. [1] https://doi.org/10.3390/environments8080071
2021-07-23Some example evaluations of dimethenamid dataJohannes Ranke2-14/+24
Evaluations with nlme, saemix and nlmixr are included
2021-06-23Test log parameters by default when deriving saemix starting parametersJohannes Ranke1-1/+1
2021-06-23Fix documentation of default random effects for nlme.mmkinJohannes Ranke1-4/+3
2021-06-17Let backtransform_odeparms handle nlmixr formation fractionsJohannes Ranke4-18/+29
Also adapt summary.nlmixr.mmkin to correctly handle the way formation fractions are translated to nlmixr
2021-06-16Translate formation fractions to nlmixr languageJohannes Ranke3-12/+124
Works for the dimethenamid data, at least for FOCEI. Very little testing yet. The summary function does not yet handle the new transformations of formation fractions (that are in fact very old, as they were used in the very first version of mkin). The test file has no tests yet, just some code that may be used for testing.
2021-06-12Small cosmeticsJohannes Ranke2-11/+34
2021-06-11Finished 'summary.nlmixr.mmkin', checks, docsJohannes Ranke4-35/+51
2021-06-09Rudimentary support for setting up nlmixr modelsJohannes Ranke7-56/+802
- All degradation models are specified as ODE models. This appears to be fast enough - Error models are being translated to nlmixr as close to the mkin error model as possible. When using the 'saem' backend, it appears not to be possible to use the same error model for more than one observed variable - No support yet for models with parallel formation of metabolites, where the ilr transformation is used in mkin per default - There is a bug in nlmixr which appears to be triggered if the data are not balanced, see nlmixrdevelopment/nlmixr#530 - There is a print and a plot method, the summary method is not finished
2021-04-21Merge branch 'master' into saemixJohannes Ranke2-3/+4
2021-04-21Version 1.0.4 published yesterdayv1.0.4Johannes Ranke1-2/+3
2021-03-31Bug fix in plot.mkinfitJohannes Ranke1-1/+1
In residual plots, use xlab and xlim if appropriate
2021-03-20Fix mkin calculation of saemix residualsJohannes Ranke1-1/+1
2021-03-19test_log_parms for plot.mixed.mmkin, roxygen runJohannes Ranke2-2/+9
2021-03-16Convenience option to set nbiter.saemixJohannes Ranke1-1/+5
2021-03-09Some improvements for borderline casesJohannes Ranke3-9/+61
- fit_with_errors for saem() - test_log_parms for mean_degparms() and saem()
2021-02-24Reset graphical parameters with on.exit()Johannes Ranke4-5/+5
plot.mixed.mmkin did not reset graphical parameters at all. The other plotting functions did not use on.exit, so this change should make the use of the plotting functions safer.

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