Update copyright header, improve documentation of solution_type

3 files changed, 19 insertions, 14 deletions

diff --git a/R/mkinfit.R b/R/mkinfit.R
index 38f76674..5118519a 100644
--- a/R/mkinfit.R
+++ b/R/mkinfit.R
@@ -1,4 +1,4 @@
-# Copyright (C) 2010-2014 Johannes Ranke

+# Copyright (C) 2010-2015 Johannes Ranke

 # Portions of this code are copyright (C) 2013 Eurofins Regulatory AG

 # Contact: jranke@uni-bremen.de

 # The summary function is an adapted and extended version of summary.modFit

@@ -26,7 +26,7 @@ mkinfit <- function(mkinmod, observed,
   state.ini = "auto", 

   fixed_parms = NULL,

   fixed_initials = names(mkinmod$diffs)[-1],

-  solution_type = "auto",

+  solution_type = c("auto", "analytical", "eigen", "deSolve"),

   method.ode = "lsoda",

   use_compiled = "auto",

   method.modFit = c("Port", "Marq", "SANN", "Nelder-Mead", "BFGS", "CG", "L-BFGS-B"),

@@ -89,7 +89,7 @@ mkinfit <- function(mkinmod, observed,
          " not used in the model")

   }

 

-  # Warn that the sum of formation fractions may exceed one they are not

+  # Warn that the sum of formation fractions may exceed one if they are not

   # fitted in the transformed way

   if (mkinmod$use_of_ff == "max" & transform_fractions == FALSE) {

     warning("The sum of formation fractions may exceed one if you do not use ",

@@ -112,7 +112,7 @@ mkinfit <- function(mkinmod, observed,
       stop("Fixing formation fractions is not supported when using the ilr ",

            "transformation.")

     }

- }

+  }

 

   # Set initial parameter values, including a small increment (salt)

   # to avoid linear dependencies (singular matrix) in Eigenvalue based solutions

@@ -208,8 +208,9 @@ mkinfit <- function(mkinmod, observed,
   # Decide if the solution of the model can be based on a simple analytical

   # formula, the spectral decomposition of the matrix (fundamental system)

   # or a numeric ode solver from the deSolve package

-  if (!solution_type %in% c("auto", "analytical", "eigen", "deSolve"))

-     stop("solution_type must be auto, analytical, eigen or de Solve")

+  # Prefer deSolve over eigen if a compiled model is present and use_compiled

+  # is not set to FALSE

+  solution_type = match.arg(solution_type)

   if (solution_type == "analytical" && length(mkinmod$spec) > 1)

      stop("Analytical solution not implemented for models with metabolites.")

   if (solution_type == "eigen" && !is.matrix(mkinmod$coefmat))

@@ -218,13 +219,17 @@ mkinfit <- function(mkinmod, observed,
     if (length(mkinmod$spec) == 1) {

       solution_type = "analytical"

     } else {

-      if (is.matrix(mkinmod$coefmat)) {

-        solution_type = "eigen"

-        if (max(observed$value, na.rm = TRUE) < 0.1) {

-          stop("The combination of small observed values (all < 0.1) and solution_type = eigen is error-prone")

-        }

-      } else {

+      if (!is.null(mkinmod$compiled) & use_compiled[1] != FALSE) {

         solution_type = "deSolve"

+      } else {

+        if (is.matrix(mkinmod$coefmat)) {

+          solution_type = "eigen"

+          if (max(observed$value, na.rm = TRUE) < 0.1) {

+            stop("The combination of small observed values (all < 0.1) and solution_type = eigen is error-prone")

+          }

+        } else {

+          solution_type = "deSolve"

+        }

       }

     }

   }

diff --git a/R/mkinmod.R b/R/mkinmod.R
index 37cd02b4..e73c56c6 100644
--- a/R/mkinmod.R
+++ b/R/mkinmod.R
@@ -1,4 +1,4 @@
-# Copyright (C) 2010-2014 Johannes Ranke {{{

+# Copyright (C) 2010-2015 Johannes Ranke {{{

 # Contact: jranke@uni-bremen.de

 

 # This file is part of the R package mkin

diff --git a/R/mkinpredict.R b/R/mkinpredict.R
index 864eefbe..3e3ca0bf 100644
--- a/R/mkinpredict.R
+++ b/R/mkinpredict.R
@@ -1,4 +1,4 @@
-# Copyright (C) 2010-2014 Johannes Ranke
+# Copyright (C) 2010-2015 Johannes Ranke
 # Some lines in this code are copyright (C) 2013 Eurofins Regulatory AG
 # Contact: jranke@uni-bremen.de