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2020-11-12mkindsg class to hold groups of datasetsJohannes Ranke1-1/+1
- D24_2014 dataset on aerobic soil degradation of 2,4-D from the EU assessment as mkindsg object with metadata - f_time_norm_focus() to do time-step normalisation using the FOCUS method - focus_soil_moisture data with default moisture contents at pF1, pF 2 and pF 2.5 for USDA soil types from FOCUS GW guidance - Dataset generation scripts in inst/dataset_generation - Depend on R >= 2.15.1 in order to facilitate the use of utils::globalVariables()
2020-11-06Fast analytical solutions for saemix, update.mmkinJohannes Ranke1-1/+1
Also, use logit transformation for g and for solitary formation fractions, addressing #10.
2020-05-09Avoid the call to merge for analytical solutionsJohannes Ranke1-15/+13
This increases performance up to a factor of five!
2019-10-25Use roxygen for functions and methodsJohannes Ranke1-17/+38
2019-10-21Refactor mkinfit, infrastructure workJohannes Ranke1-4/+3
mkinfit objects now include an ll() function to calculate the log-likelihood. Part of the code was refactored, hopefully making it easier to read and maintain. IRLS is currently the default algorithm for the error model "obs", for no particular reason. This may be subject to change when I get around to investigate. Slow tests are now in a separate subdirectory and will probably only be run by my own Makefile target. Formatting of test logs is improved. Roundtripping error model parameters works with a precision of 10% when we use lots of replicates in the synthetic data (see slow tests). This is not new in this commit, but as I think it is reasonable this closes #7.
2019-04-10Adapt tests, vignettes and examplesJohannes Ranke1-1/+1
- Write the NEWS - Static documentation rebuilt by pkgdown - Adapt mkinerrmin - Fix (hopefully all) remaining problems in mkinfit
2016-11-17Remove trailing whitespace, clean headersJohannes Ranke1-7/+7
Also ignore test.R in the top level directory, as it is not meant to be public
2015-06-20Low-level generation of compiled modelsJohannes Ranke1-3/+3
As it is unclear if and when ccSolve will be published on CRAN, the generation, compilation and use of the C version of the system of differential equations was developed for mkin, inspired and guided by the code from the ccSolve package. Many thanks again to Karline Soetaert for all of her work on this and other R packages. Now all model types, including the Hockey-Stick model for the parent compund and the IORE model for parent and/or metabolites can be compiled.
2014-11-12Merge branch 'master' into ioreJohannes Ranke1-7/+9
2014-08-25Bug fix and unit tests for mkinerrminJohannes Ranke1-4/+5
See NEWS.md for details
2014-07-23Parallel metabolite formation with formation fractions in mkinerrminJohannes Ranke1-3/+4
2014-07-14Merge bugfix branch 'master' into ioreJohannes Ranke1-85/+100
Add IORE support to mkinerrmin
2014-07-14Nearly complete support for IORE, pending mkinerrminJohannes Ranke1-3/+5
2014-07-14Bugfix release version 0.9-31Johannes Ranke1-9/+20
2014-06-25Remove old ID tag, improve commentJohannes Ranke1-3/+1
2013-10-21- Simplified implementation of mkinerrmin (see ChangeLog)jranke1-6/+9
- Improve ChangeLog and add comment to source code - Simple test of the new mkinerrmin implementation in test.R - Added some summaries for documenting the changes in mkinerrmin git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@120 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
2013-10-10- IRLS is implementedjranke1-2/+2
git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@109 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
2013-10-10- Added a ChangeLogjranke1-0/+1
- Do not use time zero values of 0 for chi2 error level calculations (see changelog) - Show weighting method in summary - Correct the output of the data in the case of manual weights - Some reformatting in mkinfit.R - GUI: First attempt at representing a fit in the GUI git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@108 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
2013-02-21Make the use of globalVariable() conditional on R Version >= 2.15.1,jranke1-1/+2
in order to make mkin build on such R versions again. git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@70 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
2013-02-18- Completion of the multicompartment part of the mkin examples vignettejranke1-1/+1
- Fix to chi2 error level calculation by correctly returning backtransformed parameters as bparms.optim and bparms.fixed - Adaptations of unit tests, summary and plot functions git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@67 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
2013-02-17- Added the examples vignette to the kinfit packagejranke1-2/+2
- Added calls to utils::globalVariables to make R CMD check pass cleanly without NOTES git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@62 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
2012-06-18Put the calculation of dissipation times, formation fractions and SFORB ↵jranke1-1/+1
eigenvalues into a separate function Some testing of this functionality in test.R git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@40 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
2012-05-07- Moved the call to mkinerrmin to summary.mkinfitjranke1-13/+59
- The argument to mkinerrmin is now an object of class mkinfit - Fixed the allocation of parameters to observed variables in mkinerrmin git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@37 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
2012-04-11Added subversion keyword substitution to R source files in order to get ↵jranke1-1/+1
correct Id tags git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@23 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
2012-03-15Update kinfit and mkin to the latest version published on BerliOS.jranke1-0/+20
git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@17 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
2010-05-18Much more complete version that was just submitted to CRAN.jranke1-0/+14
git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/mkin@9 edb9625f-4e0d-4859-8d74-9fd3b1da38cb

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