From 2bb59c88d49b193f278916ad9cc4de83c0de9604 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Wed, 2 Mar 2022 18:03:54 +0100 Subject: Make tests more platform independent, update docs --- docs/news/index.html | 942 ++++++++++++++++++--------------------------------- 1 file changed, 339 insertions(+), 603 deletions(-) (limited to 'docs/news') diff --git a/docs/news/index.html b/docs/news/index.html index 75b701d2..0a73f051 100644 --- a/docs/news/index.html +++ b/docs/news/index.html @@ -1,66 +1,12 @@ - - - - - - - -Changelog • mkin - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -Changelog • mkin - - + + - - -
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-mkin 1.0.5 (2021-09-15)

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  • ‘dimethenamid_2018’: Correct the data for the Borstel soil. The five observations from Staudenmaier (2013) that were previously stored as “Borstel 2” are actually just a subset of the 16 observations in “Borstel 1” which is now simply “Borstel”
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-mkin 1.0.4 (2021-04-20)

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  • All plotting functions setting graphical parameters: Use on.exit() for resetting graphical parameters

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    Mixed-effects models

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    • Introduce an interface to nlmixr, supporting estimation methods ‘saem’ and ‘focei’: S3 method ‘nlmixr.mmkin’ using the helper functions ‘nlmixr_model’ and ‘nlmixr_data’ to set up nlmixr models for mmkin row objects, with summary and plot methods.

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    • Reintroduce the interface to saemix (now on CRAN), in particular the generic function ‘saem’ with a generator ‘saem.mmkin’, currently using ‘saemix_model’ and ‘saemix_data’, summary and plot methods

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    • ‘mean_degparms’: New argument ‘test_log_parms’ that makes the function only consider log-transformed parameters where the untransformed parameters pass the t-test for a certain confidence level. This can be used to obtain more plausible starting parameters for the different mixed-effects model backends

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    • ‘plot.mixed.mmkin’: Gains arguments ‘test_log_parms’ and ‘conf.level’

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    • ‘vignettes/web_only/dimethenamid_2018.rmd’: Example evaluations of the dimethenamid data.

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    • ‘intervals’: Provide methods of this nlme function for ‘nlmixr.mmkin’ and ‘saem.mmkin’ objects.

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    • ‘dimethenamid_2018’: Correct the data for the Borstel soil. The five observations from Staudenmaier (2013) that were previously stored as “Borstel 2” are actually just a subset of the 16 observations in “Borstel 1” which is now simply “Borstel”
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    • All plotting functions setting graphical parameters: Use on.exit() for resetting graphical parameters

    • ‘plot.mkinfit’: Use xlab and xlim for the residual plot if show_residuals is TRUE

    • ‘mmkin’: Use cores = 1 per default on Windows to make it easier for first time users

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    -mkin 1.0.3 (2021-02-15)

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    • Review and update README, the ‘Introduction to mkin’ vignette and some of the help pages
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    -mkin 1.0.2 (Unreleased)

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    • ‘mkinfit’: Keep model names stored in ‘mkinmod’ objects, avoiding their loss in ‘gmkin’
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    -mkin 1.0.1 (2021-02-10)

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    • ‘confint.mmkin’, ‘nlme.mmkin’, ‘transform_odeparms’: Fix example code in dontrun sections that failed with current defaults

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    • Review and update README, the ‘Introduction to mkin’ vignette and some of the help pages
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    • ‘mkinfit’: Keep model names stored in ‘mkinmod’ objects, avoiding their loss in ‘gmkin’
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    • ‘confint.mmkin’, ‘nlme.mmkin’, ‘transform_odeparms’: Fix example code in dontrun sections that failed with current defaults

    • ‘logLik.mkinfit’: Improve example code to avoid warnings and show convenient syntax

    • ‘mkinresplot’: Re-add Katrin Lindenberger as coauthor who was accidentally removed long ago

    • Remove tests relying on non-convergence of the FOMC fit to the FOCUS A dataset as this is platform dependent (revealed by the new additional tests on CRAN, thanks!)

    • Increase test tolerance for some parameter comparisons that also proved to be platform dependent

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    -mkin 1.0.0 (2021-02-03)

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    -General

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    • ‘mkinmod’ models gain arguments ‘name’ and ‘dll_dir’ which, in conjunction with a current version of the ‘inline’ package, make it possible to still use the DLL used for fast ODE solutions with ‘deSolve’ after saving and restoring the ‘mkinmod’ object.

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    General

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    • ‘mkinmod’ models gain arguments ‘name’ and ‘dll_dir’ which, in conjunction with a current version of the ‘inline’ package, make it possible to still use the DLL used for fast ODE solutions with ‘deSolve’ after saving and restoring the ‘mkinmod’ object.

    • ‘mkindsg’ R6 class for groups of ‘mkinds’ datasets with metadata

    • ‘f_norm_temp_focus’ generic function to normalise time intervals using the FOCUS method, with methods for numeric vectors and ‘mkindsg’ objects

    • ‘D24_2014’ and ‘dimethenamid_2018’ datasets

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    • ‘transform_odeparms’, ‘backtransform_odeparms’: Use logit transformation for solitary fractions like the g parameter of the DFOP model, or formation fractions for a pathway to only one target variable

    • ‘plot.mmkin’: Add a ylab argument, making it possible to customize the y axis label of the panels on the left without affecting the residual plots. Reduce legend size and vertical distance between panels

    • ‘plot.mkinfit’: Change default ylab from “Observed” to “Residue”. Pass xlab to residual plot if show_residuals is TRUE.

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    -Mixed-effects models

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    • ‘mixed.mmkin’ New container for mmkin objects for plotting with the ‘plot.mixed.mmkin’ method

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    Mixed-effects models

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    • ‘mixed.mmkin’ New container for mmkin objects for plotting with the ‘plot.mixed.mmkin’ method

    • ‘plot.mixed.mmkin’ method used for ‘nlme.mmkin’ inheriting from ‘mixed.mmkin’ (currently virtual)

    • ‘plot’, ‘summary’ and ‘print’ methods for ‘nlme.mmkin’ objects

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-mkin 0.9.50.3 (2020-10-08)

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  • ‘parms’: Add a method for mmkin objects

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    • ‘parms’: Add a method for mmkin objects

    • ‘mmkin’ and ‘confint(method = ’profile’): Use all cores detected by parallel::detectCores() per default

    • ‘confint(method = ’profile’): Choose accuracy based on ‘rel_tol’ argument, relative to the bounds obtained by the quadratic approximation

    • ‘mkinfit’: Make ‘use_of_ff’ = “max” also the default for models specified using short names like “SFO” or “FOMC”

    • @@ -223,76 +151,52 @@
    • ‘mmkin’: Do not fail any more if one of the fits fails, but assign the try-error to the respective position in the mmkin object

    • ‘mkinfit’: Ignore components of state.ini that do not correspond to state variables in the model

    • ‘endpoints’: Back-calculate DT50 value from DT90 also for the biphasic models DFOP, HS and SFORB

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    -mkin 0.9.50.2 (2020-05-12)

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    • Increase tolerance for a platform specific test results on the Solaris test machine on CRAN

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    • Increase tolerance for a platform specific test results on the Solaris test machine on CRAN

    • Updates and corrections (using the spelling package) to the documentation

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    -mkin 0.9.50.1 (2020-05-11)

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    • Support SFORB with formation fractions

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    • Support SFORB with formation fractions

    • ‘mkinmod’: Make ‘use_of_ff’ = “max” the default

    • Improve performance by a) avoiding expensive calls in the cost function like merge() and data.frame(), and b) by implementing analytical solutions for SFO-SFO and DFOP-SFO

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    -mkin 0.9.49.11 (2020-04-20)

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    • Increase a test tolerance to make it pass on all CRAN check machines
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    -mkin 0.9.49.10 (2020-04-18)

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    • ‘nlme.mmkin’: An nlme method for mmkin row objects and an associated S3 class with print, plot, anova and endpoint methods

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    • Increase a test tolerance to make it pass on all CRAN check machines
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    • ‘nlme.mmkin’: An nlme method for mmkin row objects and an associated S3 class with print, plot, anova and endpoint methods

    • ‘mean_degparms, nlme_data, nlme_function’: Three new functions to facilitate building nlme models from mmkin row objects

    • ‘endpoints’: Don’t return the SFORB list component if it’s empty. This reduces distraction and complies with the documentation

    • Article in compiled models: Add some platform specific code and suppress warnings about zero values being removed from the FOCUS D dataset

    • ‘plot.mmkin’: Add the argument ‘standardized’ to avoid warnings that occurred when it was passed as part of the additional arguments captured by the dots (…)

    • ‘summary.mkinfit’: Add AIC, BIC and log likelihood to the summary

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    -mkin 0.9.49.9 (2020-03-31)

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    • ‘mkinmod’: Use pkgbuild::has_compiler instead of Sys.which(‘gcc’), as the latter will often fail even if Rtools are installed

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    • ‘mkinmod’: Use pkgbuild::has_compiler instead of Sys.which(‘gcc’), as the latter will often fail even if Rtools are installed

    • ‘mkinds’: Use roxygen for documenting fields and methods of this R6 class

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    -mkin 0.9.49.8 (2020-01-09)

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    • ‘aw’: Generic function for calculating Akaike weights, methods for mkinfit objects and mmkin columns

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    • ‘aw’: Generic function for calculating Akaike weights, methods for mkinfit objects and mmkin columns

    • ‘loftest’: Add a lack-of-fit test

    • ‘plot_res’, ‘plot_sep’ and ‘mkinerrplot’: Add the possibility to show standardized residuals and make it the default for fits with error models other than ‘const’

    • ‘lrtest.mkinfit’: Improve naming of the compared fits in the case of fixed parameters

    • ‘confint.mkinfit’: Make the quadratic approximation the default, as the likelihood profiling takes a lot of time, especially if the fit has more than three parameters

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    -mkin 0.9.49.7 (2019-11-01)

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    • Fix a bug introduced in 0.9.49.6 that occurred if the direct optimisation yielded a higher likelihood than the three-step optimisation in the d_3 algorithm, which caused the fitted parameters of the three-step optimisation to be returned instead of the parameters of the direct optimisation

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    • Fix a bug introduced in 0.9.49.6 that occurred if the direct optimisation yielded a higher likelihood than the three-step optimisation in the d_3 algorithm, which caused the fitted parameters of the three-step optimisation to be returned instead of the parameters of the direct optimisation

    • Add a ‘nobs’ method for mkinfit objects, enabling the default ‘BIC’ method from the stats package. Also, add a ‘BIC’ method for mmkin column objects.

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    -mkin 0.9.49.6 (2019-10-31)

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    • Implement a likelihood ratio test as a method for ‘lrtest’ from the lmtest package

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    • Implement a likelihood ratio test as a method for ‘lrtest’ from the lmtest package

    • Add an ‘update’ method for mkinfit objects which remembers fitted parameters if appropriate

    • Add a ‘residuals’ method for mkinfit objects that supports scaling based on the error model

    • Fix a bug in ‘mkinfit’ that prevented summaries of objects fitted with fixed parameters to be generated

    • @@ -305,13 +209,10 @@
    • Update README and the introductory vignette

    • Report ‘OLS’ as error_model_algorithm in the summary in the case that the default error_model (‘const’) is used

    • Support summarizing ‘mkinfit’ objects generated with versions < 0.9.49.5

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    -mkin 0.9.49.5 (2019-07-04)

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    • Several algorithms for minimization of the negative log-likelihood for non-constant error models (two-component and variance by variable). In the case the error model is constant variance, least squares is used as this is more stable. The default algorithm ‘d_3’ tries direct minimization and a three-step procedure, and returns the model with the highest likelihood.

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    • Several algorithms for minimization of the negative log-likelihood for non-constant error models (two-component and variance by variable). In the case the error model is constant variance, least squares is used as this is more stable. The default algorithm ‘d_3’ tries direct minimization and a three-step procedure, and returns the model with the highest likelihood.

    • The argument ‘reweight.method’ to mkinfit and mmkin is now obsolete, use ‘error_model’ and ‘error_model_algorithm’ instead

    • Add a test that checks if we get the best known AIC for parent only fits to 12 test datasets. Add these test datasets for this purpose.

    • New function ‘mkinerrplot’. This function is also used for residual plots in ‘plot.mmkin’ if the argument ‘resplot = “errmod”’ is given, and in ‘plot.mkinfit’ if ‘show_errplot’ is set to TRUE.

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    • Adapt tests

    • Fix an error in the FOCUS chi2 error level calculations that occurred if parameters were specified in parms.ini that were not in the model. A warning was already issued, but when fitting in parallel via mmkin this could go unnoticed.

    • Add example datasets obtained from risk assessment reports published by the European Food Safety Agency.

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    -mkin 0.9.48.1 (2019-03-04)

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    • Add the function ‘logLik.mkinfit’ which makes it possible to calculate an AIC for mkinfit objects

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    • Add the function ‘logLik.mkinfit’ which makes it possible to calculate an AIC for mkinfit objects

    • Add the function ‘AIC.mmkin’ to make it easy to compare columns of mmkin objects

    • ‘add_err’: Respect the argument giving the number of replicates in the synthetic dataset

    • ‘max_twa_parent’: Support maximum time weighted average concentration calculations for the hockey stick (HS) model

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    • Add the function ‘CAKE_export’ to facilitate cross-checking of results

    • Implement the logistic model (only tested for parent fits)

    • ‘nafta’: Add evaluations according to the NAFTA guidance

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    -mkin 0.9.47.5 (2018-09-14)

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    • Make the two-component error model stop in cases where it is inadequate to avoid nls crashes on windows

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    • Make the two-component error model stop in cases where it is inadequate to avoid nls crashes on windows

    • Move two vignettes to a location where they will not be built on CRAN (to avoid more NOTES from long execution times)

    • Exclude more example code from testing on CRAN to avoid NOTES from long execution times

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    -mkin 0.9.47.3

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    • ‘mkinfit’: Improve fitting the error model for reweight.method = ‘tc’. Add ‘manual’ to possible arguments for ‘weight’

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    • ‘mkinfit’: Improve fitting the error model for reweight.method = ‘tc’. Add ‘manual’ to possible arguments for ‘weight’

    • Test that FOCUS_2006_C can be evaluated with DFOP and reweight.method = ‘tc’

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    -mkin 0.9.47.2 (2018-07-19)

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    • ‘sigma_twocomp’: Rename ‘sigma_rl’ to ‘sigma_twocomp’ as the Rocke and Lorenzato model assumes lognormal distribution for large y. Correct references to the Rocke and Lorenzato model accordingly.

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    • ‘sigma_twocomp’: Rename ‘sigma_rl’ to ‘sigma_twocomp’ as the Rocke and Lorenzato model assumes lognormal distribution for large y. Correct references to the Rocke and Lorenzato model accordingly.

    • ‘mkinfit’: Use 1.1 as starting value for N parameter of IORE models to obtain convergence in more difficult cases. Show parameter names when ‘trace_parms’ is ‘TRUE’.

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    -mkin 0.9.47.1 (2018-02-06)

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    • Skip some tests on CRAN and winbuilder to avoid timeouts

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    • Skip some tests on CRAN and winbuilder to avoid timeouts

    • ‘test_data_from_UBA_2014’: Added this list of datasets containing experimental data used in the expertise from 2014

    • ‘mkinfit’: Added the iterative reweighting method ‘tc’ using the two-component error model from Rocke and Lorenzato. NA values in the data are not returned any more.

    • ‘mkinfit’: Work around a bug in the current FME version that prevented the convergence message to be returned in the case of non-convergence.

    • ‘summary.mkinfit’: Improved output regarding weighting method. No predictions are returned for NA values in the model (see above).

    • ‘summary.mkinfit’: Show versions of mkin and R used for fitting (not the ones used for the summary) if the fit was generated with mkin >= 0.9.47.1

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    -mkin 0.9.46.3 (2017-11-16)

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    • README.md, vignettes/mkin.Rmd: URLs were updated

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    • README.md, vignettes/mkin.Rmd: URLs were updated

    • synthetic_data_for_UBA: Add the code used to generate the data in the interest of reproducibility

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    -mkin 0.9.46.2 (2017-10-10)

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    • Converted the vignette FOCUS_Z from tex/pdf to markdown/html

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    • Converted the vignette FOCUS_Z from tex/pdf to markdown/html

    • DESCRIPTION: Add ORCID

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    -mkin 0.9.46.1 (2017-09-14)

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    • plot.mkinfit: Fix scaling of residual plots for the case of separate plots for each observed variable

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    • plot.mkinfit: Fix scaling of residual plots for the case of separate plots for each observed variable

    • plot.mkinfit: Use all data points of the fitted curve for y axis scaling for the case of separate plots for each observed variable

    • Documentation updates

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    -mkin 0.9.46 (2017-07-24)

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    • Remove test_FOMC_ill-defined.R as it is too platform dependent
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    -mkin 0.9.45.2 (2017-07-24)

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    • Rename twa to max_twa_parent to avoid conflict with twa from my pfm package

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    • Remove test_FOMC_ill-defined.R as it is too platform dependent
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    • Rename twa to max_twa_parent to avoid conflict with twa from my pfm package

    • Update URLs in documentation

    • Limit test code to one core to pass on windows

    • Switch from microbenchmark to rbenchmark as the former is not supported on all platforms

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    -mkin 0.9.45.1 (2016-12-20)

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    -New features

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    • A twa function, calculating maximum time weighted average concentrations for the parent (SFO, FOMC and DFOP).
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    -mkin 0.9.45 (2016-12-08)

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    -Minor changes

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    • plot.mkinfit and plot.mmkin: If the plotting device is tikz, LaTeX markup is being used for the chi2 error in the graphs.

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    New features

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    • A twa function, calculating maximum time weighted average concentrations for the parent (SFO, FOMC and DFOP).
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    Minor changes

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    • plot.mkinfit and plot.mmkin: If the plotting device is tikz, LaTeX markup is being used for the chi2 error in the graphs.

    • Use pkgdown, the successor of staticdocs for generating static HTML documentation. Include example output and graphs also for dontrun sections.

    • plot.mkinfit: Plotting does not fail any more when the compiled model is not available, e.g. because it was removed from the temporary directory. In this case, the uncompiled model is now used for plotting

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    -mkin 0.9.44 (2016-06-29)

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    -Bug fixes

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    • The test test_FOMC_ill-defined failed on several architectures, so the test is now skipped
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    -mkin 0.9.43 (2016-06-28)

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    -Major changes

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    • The title was changed to Kinetic evaluations of chemical degradation data

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    Bug fixes

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    • The test test_FOMC_ill-defined failed on several architectures, so the test is now skipped
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    Major changes

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    • The title was changed to Kinetic evaluations of chemical degradation data

    • plot.mkinfit: Add the possibility to show fits (and residual plots if requested) separately for the observed variables

    • plot.mkinfit: Add the possibility to show the chi2 error levels in the plot, similar to the way they are shown in plot.mmkin

    • plot_sep: Add this function as a convenience wrapper for plotting observed variables of mkinfit objects separately, with chi2 error values and residual plots.

    • Vignettes: The main vignette mkin was converted to R markdown and updated. The other vignettes were also updated to show current improved functionality.

    • The function add_err was added to the package, making it easy to generate simulated data using an error model based on the normal distribution

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    -Minor changes

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    • Remove an outdated reference to the inline package in the compiled_models vignette

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    Minor changes

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    • Remove an outdated reference to the inline package in the compiled_models vignette

    • mkinfit: Do not error out in cases where the fit converges, but the Jacobian for the untransformed model cost can not be estimated. Give a warning instead and return NA for the t-test results.

    • summary.mkinfit: Give a warning message when the covariance matrix can not be obtained.

    • A test has been added to containing a corresponding edge case to check that the warnings are correctly issued and the fit does not terminate.

    • plot.mmkin: Round the chi2 error value to three significant digits, instead of two decimal digits.

    • mkinfit: Return the err values used on weighted fits as a column named err. Also include these inverse weights when the column value in the observed data is used, which is returned as observed in the data component of the mkinfit object.

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    -Bug fixes

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    • endpoints: When the name of a substance degrading to a metabolite (e.g. a parent compound) used in the model formulation ended in the letter f, some rate parameters could be listed as formation fractions with mixed up names. These would also appear in the summary.

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    Bug fixes

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    • endpoints: When the name of a substance degrading to a metabolite (e.g. a parent compound) used in the model formulation ended in the letter f, some rate parameters could be listed as formation fractions with mixed up names. These would also appear in the summary.

    • mkinfit: Check for all observed variables when checking if the user tried to fix formation fractions when fitting them using ilr transformation.

    • plot.mmkin: Set the plot margins correctly, also in the case of a single fit to be plotted, so the main title is placed in a reasonable way.

    • plot.mkinfit: Correct default values for col_obs, pch_obs and lty_obs for the case that obs_vars is specified.

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    -mkin 0.9.42 (2016-03-25)

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    -Major changes

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    • Add the argument from_max_mean to mkinfit, for fitting only the decline from the maximum observed value for models with a single observed variable
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    -Minor changes

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    • Add plots to compiled_models vignette

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    Major changes

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    • Add the argument from_max_mean to mkinfit, for fitting only the decline from the maximum observed value for models with a single observed variable
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    Minor changes

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    • Add plots to compiled_models vignette

    • Give an explanatory error message when mkinmod fails due to a missing definition of a target variable

    • print.mkinmod(): Improve formatting when printing mkinmod model definitions

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-mkin 0.9-41 (2015-11-09)

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-Minor changes

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  • Add an R6 class mkinds representing datasets with a printing method

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    Minor changes

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    • Add an R6 class mkinds representing datasets with a printing method

    • Add a printing method for mkinmod objects

    • Make it possible to specify arbitrary strings as names for the compounds in mkinmod, and show them in the plot

    • Use an index.r file to group help topics in static documentation

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    -Bug fixes

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    Bug fixes

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    • print.summary.mkinfit(): Avoid an error that occurred when printing summaries generated with mkin versions before 0.9-36
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    -mkin 0.9-40 (2015-07-21)

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    -Bug fixes

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    • -endpoints(): For DFOP and SFORB models, where optimize() is used, make use of the fact that the DT50 must be between DT50_k1 and DT50_k2 (DFOP) or DT50_b1 and DT50_b2 (SFORB), as optimize() sometimes did not find the minimum. Likewise for finding DT90 values. Also fit on the log scale to make the function more efficient.
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    -
    -

    -Internal changes

    -
      -
    • +
    +
    +
    + +
    +

    Bug fixes

    +
    • +endpoints(): For DFOP and SFORB models, where optimize() is used, make use of the fact that the DT50 must be between DT50_k1 and DT50_k2 (DFOP) or DT50_b1 and DT50_b2 (SFORB), as optimize() sometimes did not find the minimum. Likewise for finding DT90 values. Also fit on the log scale to make the function more efficient.
    • +
    +
    +

    Internal changes

    +
    • DESCRIPTION, NAMESPACE, R/*.R: Import (from) stats, graphics and methods packages, and qualify some function calls for non-base packages installed with R to avoid NOTES made by R CMD check –as-cran with upcoming R versions.
    • -
    -
    +
-
-

-mkin 0.9-39 (2015-06-26)

-
-

-Major changes

-
    -
  • New function mmkin(): This function takes a character vector of model shorthand names, or alternatively a list of mkinmod models, as well as a list of dataset as main arguments. It returns a matrix of mkinfit objects, with a row for each model and a column for each dataset. A subsetting method with single brackets is available. Fitting the models in parallel using the parallel package is supported.

  • +
    + +
    +

    Major changes

    +
    • New function mmkin(): This function takes a character vector of model shorthand names, or alternatively a list of mkinmod models, as well as a list of dataset as main arguments. It returns a matrix of mkinfit objects, with a row for each model and a column for each dataset. A subsetting method with single brackets is available. Fitting the models in parallel using the parallel package is supported.

    • New function plot.mmkin(): Plots single-row or single-column mmkin objects including residual plots.

    • -
    -
    -
    -

    -Bug fixes

    -
      -
    • +
    +
    +

    Bug fixes

    +
    • mkinparplot(): Fix the x axis scaling for rate constants and formation fractions that got confused by the introduction of the t-values of transformed parameters.
    • -
    -
    +
-
-

-mkin 0.9-38 (2015-06-24)

-
-

-Minor changes

-
    -
  • vignettes/compiled_models.html: Show the performance improvement factor actually obtained when building the vignette, as well as mkin version, some system info and the CPU model used for building the vignette.

  • +
    + +
    +

    Minor changes

    +
    • vignettes/compiled_models.html: Show the performance improvement factor actually obtained when building the vignette, as well as mkin version, some system info and the CPU model used for building the vignette.

    • GNUMakefile,vignettes/*: Clean up vignette generation and include table of contents in HTML vignettes.

    • -
    -
    -
    -

    -Bug fixes

    -
      -
    • +
    +
    +

    Bug fixes

    +
    • mkinmod(): When generating the C code for the derivatives, only declare the time variable when it is needed and remove the ‘-W-no-unused-variable’ compiler flag as the C compiler used in the CRAN checks on Solaris does not know it.
    • -
    -
    +
-
-

-mkin 0.9-36 (2015-06-21)

-
-

-Major changes

-
    -
  • summary.mkinfit(): A one-sided t-test for significant difference of untransformed parameters from zero is now always shown, based on the assumption of normal distribution for estimators of all untransformed parameters. Use with caution, as this assumption is unrealistic e.g. for rate constants in these nonlinear kinetic models.

  • +
    + +
    +

    Major changes

    +
    • summary.mkinfit(): A one-sided t-test for significant difference of untransformed parameters from zero is now always shown, based on the assumption of normal distribution for estimators of all untransformed parameters. Use with caution, as this assumption is unrealistic e.g. for rate constants in these nonlinear kinetic models.

    • If a compiler (gcc) is installed, use a version of the differential equation model compiled from C code, which is a huge performance boost for models where only the deSolve method works.

    • mkinmod(): Create a list component $cf (of class CFuncList) in the list returned by mkinmod, if a version can be compiled from autogenerated C code (see above).

    • mkinfit(): Set the default solution_type to deSolve when a compiled version of the model is present, except when an analytical solution is possible.

    • -
    -
    -
    -

    -Minor changes

    -
      -
    • Added a simple showcase vignette with an evaluation of FOCUS example dataset D
    • -
    -
    -
    -
    -

    -mkin 0.9-35 (2015-05-15)

    -
    -

    -Major changes

    -
      -
    • Switch from RUnit to testthat for testing
    • -
    -
    -
    -

    -Bug fixes

    -
      -
    • mkinparplot(): Avoid warnings that occurred when not all confidence intervals were available in the summary of the fit

    • +
    +
    +

    Minor changes

    +
    • Added a simple showcase vignette with an evaluation of FOCUS example dataset D
    • +
    +
    +
    + +
    +

    Major changes

    +
    • Switch from RUnit to testthat for testing
    • +
    +
    +

    Bug fixes

    +
    • mkinparplot(): Avoid warnings that occurred when not all confidence intervals were available in the summary of the fit

    • print.summary.mkinfit(): Fix printing the summary for the case that the number of iterations is not available

    • NAMESPACE: export S3 methods plot.mkinfit, summary.mkinfit and print.summary.mkinfit to satisfy R CMD check on R-devel

    • mkinparplot(): Avoid warning in R CMD check about undeclared global variable Lower

    • -
    -
    -
    -

    -New features

    -
      -
    • mkinfit(): Report successful termination when quiet = FALSE. This is helpful for more difficult problems fitted with reweight.method = obs, as no progress is often indicated during the reweighting.

    • +
    +
    +

    New features

    +
    • mkinfit(): Report successful termination when quiet = FALSE. This is helpful for more difficult problems fitted with reweight.method = obs, as no progress is often indicated during the reweighting.

    • A first test using results established in the expertise written for the German Federal Environmental Agency (UBA) was added.

    • Add synthetic datasets generated for expertise written for the German Federal Environmental Agency UBA

    • Add tests based on these datasets

    • -
    -
    +
-
-

-mkin 0.9-34 (2014-11-22)

-
-

-New features

-
    -
  • Add the convenience function mkinsub() for creating the lists used in mkinmod()

  • +
    + +
    +

    New features

    +
    • Add the convenience function mkinsub() for creating the lists used in mkinmod()

    • Add the possibility to fit indeterminate order rate equation (IORE) models using an analytical solution (parent only) or a numeric solution. Paths from IORE compounds to metabolites are supported when using formation fractions (use_of_ff = ‘max’). Note that the numerical solution (method.ode = ‘deSolve’) of the IORE differential equations sometimes fails due to numerical problems.

    • Switch to using the Port algorithm (using a model/trust region approach) per default. While needing more iterations than the Levenberg-Marquardt algorithm previously used per default, it is less sensitive to starting parameters.

    • -
    -
    -
    -

    -Minor changes

    -
      -
    • The formatting of differential equations in the summary was further improved

    • +
    +
    +

    Minor changes

    +
    • The formatting of differential equations in the summary was further improved

    • Always include 0 on y axis when plotting during the fit

    • -
    +
-
-
-

-mkin 0.9-33 (2014-10-22)

-
-

-New features

-
    -
  • The initial value (state.ini) for the observed variable with the highest observed residue is set to 100 in case it has no time zero observation and state.ini = "auto"

  • +
    + +
    +

    New features

    +
    • The initial value (state.ini) for the observed variable with the highest observed residue is set to 100 in case it has no time zero observation and state.ini = "auto"

    • A basic unit test for mkinerrmin() was written

    • -
    -
    -
    -

    -Bug fixes

    -
      -
    • mkinfit(): The internally fitted parameter for g was named g_ilr even when transform_fractions=FALSE

    • +
    +
    +

    Bug fixes

    +
    • mkinfit(): The internally fitted parameter for g was named g_ilr even when transform_fractions=FALSE

    • mkinfit(): The initial value (state.ini) for the parent compound was not set when the parent was not the (only) variable with the highest value in the observed data.

    • mkinerrmin(): When checking for degrees of freedom for metabolites, check if their time zero value is fixed instead of checking if the observed value is zero. This ensures correct calculation of degrees of freedom also in cases where the metabolite residue at time zero is greater zero.

    • plot.mkinfit(): Avoid a warning message about only using the first component of ylim that occurred when ylim was specified explicitly

    • -
    -
    -
    -

    -Minor changes

    -
      -
    • The formatting of differential equations in the summary was improved by wrapping overly long lines

    • +
    +
    +

    Minor changes

    +
    • The formatting of differential equations in the summary was improved by wrapping overly long lines

    • The FOCUS_Z vignette was rebuilt with the above improvement and using a width of 70 to avoid output outside of the grey area

    • print.summary.mkinfit(): Avoid a warning that occurred when gmkin showed summaries of initial fits without iterations

    • mkinfit(): Avoid a warning that occurred when summarising a fit that was performed with maxitmodFit = 0 as done in gmkin for configuring new fits.

    • -
    +
- -
-

-mkin 0.9-32 (2014-07-24)

-
-

-New features

-
    -
  • The number of degrees of freedom is difficult to define in the case of ilr transformation of formation fractions. Now for each source compartment the number of ilr parameters (=number of optimised parameters) is divided by the number of pathways to metabolites (=number of affected data series) which leads to fractional degrees of freedom in some cases.

  • +
    + +
    +

    New features

    +
    • The number of degrees of freedom is difficult to define in the case of ilr transformation of formation fractions. Now for each source compartment the number of ilr parameters (=number of optimised parameters) is divided by the number of pathways to metabolites (=number of affected data series) which leads to fractional degrees of freedom in some cases.

    • The default for the initial value for the first state value is now taken from the mean of the observations at time zero, if available.

    • The kinetic model can alternatively be specified with a shorthand name for parent only degradation models, e.g. SFO, or DFOP.

    • Optimisation method, number of model evaluations and time elapsed during optimisation are given in the summary of mkinfit objects.

    • The maximum number of iterations in the optimisation algorithm can be specified using the argument maxit.modFit to the mkinfit function.

    • mkinfit gives a warning when the fit does not converge (does not apply to SANN method). This warning is included in the summary.

    • -
    -
    -
    -

    -Bug fixes

    -
      -
    • Avoid plotting an artificial 0 residual at time zero in mkinresplot

    • +
    +
    +

    Bug fixes

    +
    • Avoid plotting an artificial 0 residual at time zero in mkinresplot

    • In the determination of the degrees of freedom in mkinerrmin, formation fractions were accounted for multiple times in the case of parallel formation of metabolites. See the new feature described above for the solution.

    • transform_rates=FALSE in mkinfit now also works for FOMC and HS models.

    • Initial values for formation fractions were not set in all cases.

    • No warning was given when the fit did not converge when a method other than the default Levenberg-Marquardt method Marq was used.

    • -
    -
    -
    -

    -Minor changes

    -
      -
    • Vignettes were rebuilt to reflect the changes in the summary method.

    • +
    +
    +

    Minor changes

    +
    • Vignettes were rebuilt to reflect the changes in the summary method.

    • Algorithm Pseudo was excluded because it needs user-defined parameter limits which are not supported.

    • Algorithm Newton was excluded because of its different way to specify the maximum number of iterations and because it does not appear to provide additional benefits.

    • -
    -
    -
    -
    -

    -mkin 0.9-31 (2014-07-14)

    -
    -

    -Bug fixes

    -
      -
    • The internal renaming of optimised parameters in Version 0.9-30 led to errors in the determination of the degrees of freedom for the chi2 error level calulations in mkinerrmin() used by the summary function.
    • -
    -
    -
    -
    -

    -mkin 0.9-30 (2014-07-11)

    -
    -

    -New features

    -
      -
    • It is now possible to use formation fractions in combination with turning off the sink in mkinmod().
    • -
    -
    -
    -

    -Major changes

    -
      -
    • The original and the transformed parameters now have different names (e.g. k_parent and log_k_parent. They also differ in how many they are when we have formation fractions but no pathway to sink.

    • +
    +
    +
    + +
    +

    Bug fixes

    +
    • The internal renaming of optimised parameters in Version 0.9-30 led to errors in the determination of the degrees of freedom for the chi2 error level calulations in mkinerrmin() used by the summary function.
    • +
    +
    +
    + +
    +

    New features

    +
    • It is now possible to use formation fractions in combination with turning off the sink in mkinmod().
    • +
    +
    +

    Major changes

    +
    • The original and the transformed parameters now have different names (e.g. k_parent and log_k_parent. They also differ in how many they are when we have formation fractions but no pathway to sink.

    • The order of some of the information blocks in print.summary.mkinfit.R() has been ordered in a more logical way.

    • -
    -
    -
    -

    -Minor changes

    -
      -
    • The vignette FOCUS_Z has been simplified to use formation fractions with turning off the sink, and slightly amended to use the new versions of DT50 values calculated since mkin 0.9-29.

    • +
    +
    +

    Minor changes

    +
    • The vignette FOCUS_Z has been simplified to use formation fractions with turning off the sink, and slightly amended to use the new versions of DT50 values calculated since mkin 0.9-29.

    • All vignettes have been rebuilt so they reflect all changes.

    • The ChangeLog was renamed to NEWS.md and the entries were converted to markdown syntax compatible with the tools::news() function built into R.

    • The test suite was overhauled. Tests of the DFOP and SFORB models with dataset FOCUS_2006_A were removed, as they were too much dependent on the optimisation algorithm and/or starting parameters, because the dataset is SFO (compare kinfit vignette).

    • Also, the Schaefer complex case can now be fitted using formation fractions, and with the ‘Port’ optimisation method we also fit A2 in the same way as published in the Piacenza paper.

    • Some more checks were introduced to mkinfit(), leading to warnings or stopping execution if unsupported combinations of methods and parameters are requested.

    • -
    -
    +
-
-

-mkin 0.9-29 (2014-06-27)

-

For a detailed list of changes to the mkin source please consult the commit history on http://github.com/jranke/mkin

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