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2015-10-24Sort sampling times in mkindsJohannes Ranke1-1/+1
2015-10-21Avoid an error printing old mkinfit summariesJohannes Ranke1-5/+10
2015-10-19Add the R6 class mkindsJohannes Ranke1-1/+1
2015-10-19Make plot.mkinfit work with models where full_name components are NULLJohannes Ranke2-0/+67
2015-10-19Add a print method for mkinmod objectsJohannes Ranke1-0/+16
2015-10-16Full compound names in models that are shown in the plotJohannes Ranke2-5/+9
2015-07-20Avoid error message for SFORB in endpoints, updatesJohannes Ranke1-7/+14
2015-06-30Improve calculation of DT90 in endpoints(), check and testJohannes Ranke1-16/+22
2015-06-30Start to import or qualify functions from stats, utils et al.Johannes Ranke2-3/+3
2015-06-26Fix x axis scaling in mkinparplotJohannes Ranke1-1/+1
2015-06-26Subsetting and plotting for mmkin objectsJohannes Ranke2-0/+107
Including documentation and documentation improvements for mmkin().
2015-06-25Fix fitting with parLapply, doc fixJohannes Ranke1-1/+1
2015-06-25Add mmkin for testingJohannes Ranke1-0/+46
2015-06-23Hopefully fix compiling on Solaris, verbose optionJohannes Ranke1-11/+23
- Only declare the time variable in the C code when needed in the derivatives. - Add the option to show verbose output of cfunction() when compiling the model to a shared library.
2015-06-21Do the t-test for untransformed parametersv0.9-36Johannes Ranke1-18/+71
2015-06-20Suppress compiler warning for sometimes unused time variableJohannes Ranke1-1/+3
2015-06-20Low-level generation of compiled modelsJohannes Ranke7-62/+104
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.
2015-05-15Make mkinmod quiet in testsJohannes Ranke1-4/+4
2015-04-18Add a vignette showing the performance of compiled modelsJohannes Ranke1-3/+6
2015-04-17Make compiled FOMC and DFOP models workJohannes Ranke1-5/+4
- Many thanks @karlines for the hint in ccSolve#1 how to declare the time variable and for writing the ccSolve package in the first place - Add tests for the compiled versions of the FOMC and DFOP models
2015-04-16Order of parameters needs to be right for compiled modelsJohannes Ranke1-1/+1
2015-04-16Update copyright header, improve documentation of solution_typeJohannes Ranke3-14/+19
2015-04-16Check compiled mkinmod versions in examples and testsJohannes Ranke2-1/+5
Tests all pass (Linux)
2015-04-14Compile differential equation models with ccSolve packageJohannes Ranke2-9/+47
If the ccSolve package is available, and time is not in the right hand side of the equations (i.e. if only SFO and SFORB models are used), the differential equation model is compiled from auto-generated C code. Currently, one test (FOCUS 2006 D SFO_SFO) fails
2015-02-21Avoid NOTES in R CMD checkJohannes Ranke1-1/+1
- Export S3 methods - Avoid using undeclared variable names
2015-02-20Add termination message to mkinfit, prepare releaseJohannes Ranke1-1/+9
2015-02-20Fix printing the summary if iterations are not availableJohannes Ranke1-1/+4
This was broken for using method.modFit = "SANN"
2014-11-23Simply get rid of the warnings when drawing arrowsJohannes Ranke1-8/+7
2014-11-23Avoid spurious warning in mkinparplot, bump versionJohannes Ranke1-4/+10
2014-11-12Fix for IORE in mkinmodJohannes Ranke1-4/+4
2014-11-12IORE working for parent and metabolites, introduce mkinsubJohannes Ranke3-4/+33
2014-11-12Merge branch 'master' into ioreJohannes Ranke5-66/+167
2014-11-12Fix a typo in the list of possible argumentsJohannes Ranke1-1/+1
Thanks to Michael Brauer for the hint
2014-10-22Always include 0 on y axis when plotting during the fitJohannes Ranke1-1/+1
2014-10-15Switch to using the Port algorithm per defaultJohannes Ranke1-1/+1
2014-10-14Further formatting improvement for differential equationsJohannes Ranke1-1/+1
2014-10-06Avoid a warning produced by initial fits in gmkinJohannes Ranke1-7/+9
2014-08-29Avoid an unnecessary warningJohannes Ranke1-1/+1
2014-08-25Bug fix and unit tests for mkinerrminJohannes Ranke1-4/+5
See NEWS.md for details
2014-08-20Fix mkinfit for a special situationJohannes Ranke1-7/+7
See NEWS.md: When the parent was not the (only) variable with the highest value out of all variables in the observed data, it could happen that the initial value (state.ini) was not initialised.
2014-08-19Improve formatting of differential equations in outputJohannes Ranke1-1/+1
Rebuild of FOCUS_Z vignette with improved formatting
2014-07-25Fix internal naming of g for transform_fractions=FALSEJohannes Ranke1-2/+13
2014-07-24Bump version, better default for state.iniJohannes Ranke1-2/+8
2014-07-24Avoid artificial zero residual in mkinresplotJohannes Ranke1-1/+2
2014-07-23Parallel metabolite formation with formation fractions in mkinerrminJohannes Ranke1-3/+4
2014-07-21Bugfix, model shorthand, state.ini[[1]] from observed dataJohannes Ranke2-10/+39
- The bug occurred when using transform_rates=FALSE for FOMC, DFOP or HS - Make it possible to use mkinfit("SFO", ...) - Take initial mean value at time zero for the variable with the highest value in the observed data - Update of vignette/FOCUS_L - Improve the Makefile to build single vignettes
2014-07-17Return complete list of initial states after fittingJohannes Ranke1-1/+4
This is useful for specifying state.ini in a subsequent call to mkinfit
2014-07-17Handle non-convergence and maximum number of iterationsJohannes Ranke1-35/+82
For details see NEWS.md
2014-07-14Merge bugfix branch 'master' into ioreJohannes Ranke2-104/+117
Add IORE support to mkinerrmin
2014-07-14Nearly complete support for IORE, pending mkinerrminJohannes Ranke5-18/+56

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