Change the title of the package, small bugfix

3 files changed, 15 insertions, 12 deletions

diff --git a/DESCRIPTION b/DESCRIPTION
index 2cdf3d1a..bc35262d 100644
--- a/DESCRIPTION
+++ b/DESCRIPTION
@@ -1,22 +1,21 @@
 Package: mkin
 Type: Package
-Title: Routines for Fitting Kinetic Models with One or More State
-  Variables to Chemical Degradation Data
+Title: Kinetic evaluation of chemical degradation data
 Version: 0.9.42.9000
-Date: 2016-06-06
+Date: 2016-06-17
 Authors@R: c(person("Johannes", "Ranke", role = c("aut", "cre", "cph"), 
                     email = "jranke@uni-bremen.de"),
              person("Katrin", "Lindenberger", role = "ctb"),
              person("René", "Lehmann", role = "ctb"),
              person("Eurofins Regulatory AG", role = "cph"))
-Description: Calculation routines based on the FOCUS Kinetics Report (2006).
-  Includes a function for conveniently defining differential equation models,
-  model solution based on eigenvalues if possible or using numerical solvers
-  and a choice of the optimisation methods made available by the 'FME' package.
-  If a C compiler (on windows: 'Rtools') is installed, differential
-  equation models are solved using compiled C functions.  
-  Please note that no warranty is implied for correctness of results or fitness
-  for a particular purpose.
+Description: Calculation routines based on the FOCUS Kinetics Report (2006,
+  2014).  Includes a function for conveniently defining differential equation
+  models, model solution based on eigenvalues if possible or using numerical
+  solvers and a choice of the optimisation methods made available by the 'FME'
+  package.  If a C compiler (on windows: 'Rtools') is installed, differential
+  equation models are solved using compiled C functions.  Please note that no
+  warranty is implied for correctness of results or fitness for a particular
+  purpose.
 Depends: minpack.lm, rootSolve, inline, parallel
 Imports: stats, graphics, methods, FME, deSolve, R6
 Suggests: knitr, testthat, microbenchmark, ggplot2
diff --git a/NEWS.md b/NEWS.md
index 9b0181ed..bc593f98 100644
--- a/NEWS.md
+++ b/NEWS.md
@@ -4,6 +4,8 @@
 
 ### Major changes
 
+- The title was changed to `Kinetic evaluations of chemical degradation data`
+
 - `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.
@@ -18,6 +20,8 @@
 
 - `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.
+
 ## mkin 0.9.42 (2016-03-25)
 
 ### Major changes
diff --git a/R/mkinfit.R b/R/mkinfit.R
index 2302544b..c6b6915c 100644
--- a/R/mkinfit.R
+++ b/R/mkinfit.R
@@ -121,7 +121,7 @@ mkinfit <- function(mkinmod, observed,
   # Do not allow fixing formation fractions if we are using the ilr transformation,

   # this is not supported

   if (transform_fractions == TRUE && length(fixed_parms) > 0) {

-    if (grepl("^f_", fixed_parms)) {

+    if (any(grepl("^f_", fixed_parms))) {

       stop("Fixing formation fractions is not supported when using the ilr ",

            "transformation.")

     }