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-rw-r--r--NAMESPACE1
-rw-r--r--R/CAKE_export.R80
-rw-r--r--man/CAKE_export.Rd73
3 files changed, 154 insertions, 0 deletions
diff --git a/NAMESPACE b/NAMESPACE
index cc6b24e9..fc812f46 100644
--- a/NAMESPACE
+++ b/NAMESPACE
@@ -26,3 +26,4 @@ importFrom(methods, signature)
importFrom(R6, R6Class)
importFrom(grDevices, dev.cur)
importFrom(plyr, join)
+importFrom(utils, write.table)
diff --git a/R/CAKE_export.R b/R/CAKE_export.R
new file mode 100644
index 00000000..db9caa8d
--- /dev/null
+++ b/R/CAKE_export.R
@@ -0,0 +1,80 @@
+# Copyright (C) 2019 Johannes Ranke
+# Contact: jranke@uni-bremen.de
+
+# This file is part of the R package mkin
+
+# mkin is free software: you can redistribute it and/or modify it under the
+# terms of the GNU General Public License as published by the Free Software
+# Foundation, either version 3 of the License, or (at your option) any later
+# version.
+
+# This program is distributed in the hope that it will be useful, but WITHOUT
+# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
+# details.
+
+# You should have received a copy of the GNU General Public License along with
+# this program. If not, see <http://www.gnu.org/licenses/>
+CAKE_export <- function(ds, map = c(parent = "Parent"),
+ links = NA,
+ filename = "CAKE_export.csf", path = ".", overwrite = FALSE,
+ study = "Codlemone aerobic soil degradation",
+ description = "",
+ time_unit = "days",
+ res_unit = "% AR",
+ comment = "Created using mkin::CAKE_export",
+ date = Sys.Date(),
+ optimiser = "IRLS")
+{
+ file <- file.path(path, filename)
+ if (file.exists(file) & !overwrite) stop(file, " already exists, stopping")
+ csf <- file(file, encoding = "latin1", open = "w+")
+ on.exit(close(csf))
+
+ add <- function(x) cat(paste0(x, "\r\n"), file = csf, append = TRUE)
+ add0 <- function(x) cat(x, file = csf, append = TRUE)
+
+ add("[FileInfo]")
+ add("CAKE-Version: 3.3 (Release)")
+ add(paste("Name:", study))
+ add(paste("Description:", description))
+ add(paste("MeasurementUnits:", res_unit))
+ add(paste("TimeUnits:", time_unit))
+ add(paste("Comments:", comment))
+ add(paste("Date:", date))
+ add(paste("Optimiser:", optimiser))
+ add("")
+
+ add("[Data]")
+
+ for (i in seq_along(ds)) {
+ add(paste("NewDataSet:", names(ds)[i]))
+ d <- mkin_long_to_wide(ds[[i]])
+ names(d) <- c("Time", map[names(d)[-1]])
+ write.table(d, csf,
+ sep = "\t", col.names = TRUE,
+ row.names = FALSE,
+ quote = FALSE, eol = "\r\n", na = "")
+ add("")
+ }
+
+ if (!is.na(links)) {
+ add("")
+ add("[Model]")
+ add(paste0("ParentCompartment: Parent\t", names(map)[1], "\t", names(map)[1]))
+ for (name in names(map)[-1]) {
+ add(paste0("Compartment: ", map[name], "\t", name, "\t", name))
+ }
+ for (li in names(links)) {
+ add(paste0("Link: ", map[li], "\t", map[links[li]], "\t0.5\t0\t1\tFree\tExplicit"))
+ }
+
+ }
+
+ add("")
+ add("[ComponentNames]")
+ for (name in names(map)) {
+ add(paste0(map[name], ":", name))
+ }
+
+}
diff --git a/man/CAKE_export.Rd b/man/CAKE_export.Rd
new file mode 100644
index 00000000..3a3da4d0
--- /dev/null
+++ b/man/CAKE_export.Rd
@@ -0,0 +1,73 @@
+\name{CAKE_export}
+\alias{CAKE_export}
+\title{
+ Export a list of datasets in wide format to a CAKE study file
+}
+\description{
+ In addition to the datasets, the pathways in the degradation
+ model can be specified as well.
+}
+\usage{
+CAKE_export(ds, map = c(parent = "Parent"),
+ links = NA,
+ filename = "CAKE_export.csf", path = ".", overwrite = FALSE,
+ study = "Codlemone aerobic soil degradation",
+ description = "",
+ time_unit = "days",
+ res_unit = "\% AR",
+ comment = "Created using mkin::CAKE_export",
+ date = Sys.Date(),
+ optimiser = "IRLS")
+}
+\arguments{
+ \item{ds}{
+ A named list of datasets in long format as compatible with
+ \code{\link{mkinfit}}.
+ }
+ \item{map}{
+ A character vector with CAKE compartment names (Parent, A1, ...),
+ named with the names used in the list of datasets.
+ }
+ \item{links}{
+ An optional character vector of target compartments, named with
+ the names of the source compartments. In order to make this
+ easier, the names are used as in the datasets supplied.
+ }
+ \item{filename}{
+ Where to write the result. Should end in .csf in order to be compatible
+ with CAKE.
+ }
+ \item{path}{
+ An optional path to the output file.
+ }
+ \item{overwrite}{
+ If TRUE, existing files are overwritten.
+ }
+ \item{study}{
+ The name of the study.
+ }
+ \item{description}{
+ An optional description.
+ }
+ \item{time_unit}{
+ The time unit for the residue data.
+ }
+ \item{res_unit}{
+ The unit used for the residues.
+ }
+ \item{comment}{
+ An optional comment.
+ }
+ \item{date}{
+ The date of file creation.
+ }
+ \item{optimiser}{
+ Can be OLS or IRLS.
+ }
+}
+\value{
+ The function is called for its side effect.
+}
+\author{
+ Johannes Ranke
+}

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