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- Update DESCRIPTION
- Update Makefile to document how to use R-patched
- Remove markup from two URLs to avoid CRAN NOTE
- Switch two vignettes from html_document to html_vignette to save space
in the docs directory, also avoiding a CRAN NOTE
- Complete rebuild of pkgdown docs for release
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I had to fix the two pathway vignettes, as they did not work with
the released version any more. So they and the multistart vignette
which got some small fixes as well were rebuilt.
Complete rebuild of the online docs with the released version. The
documentation of the 'hierarchial_kinetics' format had to be fixed
as well.
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- The CRAN spell check does not like 'backend', using 'back end' now
- URL updates in README
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I will add benchmark data for 1.2.0, 1.2.2 and 1.2.3 for better
comparison
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Now with working pathway fits using SFORB-SFO2 (only two parallel
metabolites instead of three) as the data for compound Ia was not
sufficient for a reliable fit.
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with the custom lsoda call, avoiding repeated getNativeSymbolInfo calls.
It's just that we should not be calling foreign functions from different
packages, because the may change without notice. Using
getNativeSymbolInfo for "call_lsoda" avoids the CRAN note, and a similar
call could probably be used for "unlock_solver", avoiding the NOTE in
checks for cran, but we should not do this in a CRAN package.
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We now directly import from rlang and vctrs, which were indirect
dependencies anyways. purrr::map_dfr is deprecated in the upcoming purrr
1.0, and depends on dplyr (since when?) which is only suggested by
purrr. This would lead new installations of mkin to fail if dplyr is not
installed as well.
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This cleans up the startup message. Loading parallel is not
that important, users wanting to use it will know what to do.
Also, add codemeta.json to .Rbuildignore
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Also, add a method for gathering convergence information
and a method for gathering information on ill-defined parameters
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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.
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This also adds the first benchmark results obtained on my laptop system
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- 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
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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).
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Evaluations with nlme, saemix and nlmixr are included
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- 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
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