mkin/R/mkinpredict.R, branch v0.9.46 Fitting kinetic models to chemical degradation data (also on github) https://erac.jrwb.de/mkin/atom?h=v0.9.46 2016-11-17T17:23:31Z Remove trailing whitespace, clean headers 2016-11-17T17:23:31Z Johannes Ranke jranke@uni-bremen.de 2016-11-17T17:14:32Z urn:sha1:f3f415520c89f9d8526bf6fadc862ebd44be220d Also ignore test.R in the top level directory, as it is not meant to be public Low-level generation of compiled models 2015-06-20T01:59:56Z Johannes Ranke jranke@uni-bremen.de 2015-06-19T23:06:24Z urn:sha1:062b9cc1d084e8bb5e552076fc48ade4b3050644 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. Order of parameters needs to be right for compiled models 2015-04-16T11:21:36Z Johannes Ranke jranke@uni-bremen.de 2015-04-16T11:21:36Z urn:sha1:e610eb47f460bdb16a1160c9e4cc6fd7051d2546 Update copyright header, improve documentation of solution_type 2015-04-16T09:27:56Z Johannes Ranke jranke@uni-bremen.de 2015-04-16T09:06:39Z urn:sha1:c504e823809aa8a299ed5326a22505f82d891ce5 Check compiled mkinmod versions in examples and tests 2015-04-16T09:00:53Z Johannes Ranke jranke@uni-bremen.de 2015-04-16T09:00:53Z urn:sha1:ec9e65053b214fa30e8b947ccbc47930eeaa01a4 Tests all pass (Linux) Compile differential equation models with ccSolve package 2015-04-14T17:50:57Z Johannes Ranke jranke@uni-bremen.de 2015-04-14T17:50:57Z urn:sha1:b21c601052f85e392e48d903b8903a1a392fe786 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 Nearly complete support for IORE, pending mkinerrmin 2014-07-14T17:07:54Z Johannes Ranke jranke@uni-bremen.de 2014-07-14T17:07:54Z urn:sha1:a69bf39427ff4f93eebdc8bceacb8174ff13c085 First working fits with IORE model 2014-07-12T06:32:08Z Johannes Ranke jranke@uni-bremen.de 2014-07-12T06:32:08Z urn:sha1:316f1360d1e12eefe491f86b0bbcd6dcf091c736 Format of gmkin workspace files, copyright, updates 2014-02-27T15:36:11Z Johannes Ranke jranke@uni-bremen.de 2014-02-27T15:36:11Z urn:sha1:6910e67398dbcb548dae179d361cb24404ad75a4 - Change the format of the workspace files of gmkin so they can be distributed in the mkin package - Add gmkin workspace datasets FOCUS_2006_gmkin and FOCUS_2006_Z_gmkin - Restrict the unit test with the Schaefer data to parent and primary metabolites as formation fraction and DT50 for A2 are higly correlated and passing the test is platform dependent. For example, the test fails in 1 out of 14 platforms on CRAN as of today - Add Eurofins Regulatory AG copyright notices - Import FME and deSolve instead of depending on them to have cleaner startup Make it possible to use different ode solvers 2013-12-04T09:25:14Z = = 2013-12-04T09:25:14Z urn:sha1:8b94131388071980e62c17190eb4229e89975a0c