Merge branch 'master' into pfm_chent

Conflicts:
	pkg/DESCRIPTION
	pkg/NAMESPACE

28 files changed, 850 insertions, 6 deletions

diff --git a/.gitignore b/.gitignore
index 4e7e1ab..614e3ac 100644
--- a/.gitignore
+++ b/.gitignore
@@ -4,3 +4,4 @@ pfm\.Rcheck
 pkg/ChangeLog
 test.R
 README.html
+pkg/inst/extdata/Tabelle\ der\ Abdrifteckwerte.xls
diff --git a/GNUmakefile b/GNUmakefile
index 2b371ef..493299f 100644
--- a/GNUmakefile
+++ b/GNUmakefile
@@ -29,13 +29,14 @@ clean:
 
 roxygen: 
 	@echo "Roxygenizing package..."
-	"$(R_HOME)/bin/Rscript" -e 'library(roxygen2); roxygenize("pkg")' 2>&1
+	"$(R_HOME)/bin/Rscript" -e 'library(devtools); document("pkg")' 2>&1 | tee roxygen.log
 	@echo "DONE."
 
 $(TGZ): $(pkgfiles)
-	@echo "Building package..."
 	sed -i -e "s/Date:.*/Date: $(DATE)/" pkg/DESCRIPTION
-	"$(R_HOME)/bin/Rscript" -e 'library(roxygen2); roxygenize("pkg")' 2>&1
+	@echo "Roxygenizing package..."
+	"$(R_HOME)/bin/Rscript" -e 'library(devtools); document("pkg")' 2>&1 | tee roxygen.log
+	@echo "Building package..."
 	git log --no-merges -M --date=iso pkg/ > pkg/ChangeLog
 	"$(R_HOME)/bin/R" CMD build pkg > build.log 2>&1
 	@echo "DONE."
diff --git a/README.md b/README.md
index d0d08ab..9e36a69 100644
--- a/README.md
+++ b/README.md
@@ -39,6 +39,13 @@ Read in and analyse a cwa file:
 
 ```r
 library(pfm)
+```
+
+```
+## Loading required package: R6
+```
+
+```r
 example_cwa <- read.TOXSWA_cwa("00003s_pa.cwa")
 plot(example_cwa)
 ```
@@ -92,3 +99,43 @@ PEC_soil(100, int = 0.25)
 ```
 ## [1] 0.1
 ```
+
+### Rautmann drift data
+
+Some of the drift percentage data published by the JKI are included. To
+see the data for one application:
+
+
+```r
+drift_data_JKI[1]
+```
+
+```
+## [[1]]
+##         crop
+## distance Ackerbau Obstbau früh Obstbau spät
+##       1      2.77           NA           NA
+##       3        NA        29.20        15.73
+##       5      0.57        19.89         8.41
+##       10     0.29        11.81         3.60
+##       15     0.20         5.55         1.81
+##       20     0.15         2.77         1.09
+##       30     0.10         1.04         0.54
+##       40     0.07         0.52         0.32
+##       50     0.06         0.30         0.22
+```
+
+### PEC surface water due to drift
+
+Initial PEC values for an application of 100 g/ha in the vicinity of a 30 cm
+deep water body are obtained using
+
+
+```r
+PEC_sw_drift_ini(100, applications = 1)
+```
+
+```
+##        1 m        5 m       10 m       20 m 
+## 0.92333333 0.19000000 0.09666667 0.05000000
+```
diff --git a/README.rmd b/README.rmd
index b8a5829..baa1f4d 100644
--- a/README.rmd
+++ b/README.rmd
@@ -57,3 +57,21 @@ density of 1.5 kg/L, output in mg/kg:
 ```{r}
 PEC_soil(100, int = 0.25)
 ```
+
+### Rautmann drift data
+
+Some of the drift percentage data published by the JKI are included. To
+see the data for one application:
+
+```{r}
+drift_data_JKI[1]
+```
+
+### PEC surface water due to drift
+
+Initial PEC values for an application of 100 g/ha in the vicinity of a 30 cm
+deep water body are obtained using
+
+```{r}
+PEC_sw_drift_ini(100, applications = 1)
+```
diff --git a/pkg/.Rbuildignore b/pkg/.Rbuildignore
index c56e58e..c48d8e3 100644
--- a/pkg/.Rbuildignore
+++ b/pkg/.Rbuildignore
@@ -1,2 +1,3 @@
 inst/testdata/SwashProjects/project_H_sw/MACRO/*/*.bin
 inst/testdata/Swash/
+inst/extdata/Tabelle\ der\ Abdrifteckwerte.xls
diff --git a/pkg/DESCRIPTION b/pkg/DESCRIPTION
index ba69d26..39b8c20 100644
--- a/pkg/DESCRIPTION
+++ b/pkg/DESCRIPTION
@@ -1,13 +1,13 @@
 Package: pfm
 Type: Package
 Title: Utilities for pesticide fate modelling
-Version: 0.1-3
-Date: 2015-06-09
+Version: 0.2-1
+Date: 2015-06-12
 Authors@R: person("Johannes Ranke", email = "jranke@uni-bremen.de", 
                   role = c("aut", "cre", "cph"))
 Description: Utilities for simple PEC calculations and for dealing with data
   from some FOCUS pesticide fate modelling software.
-Depends: R6
+Depends: R6, mkin
 Suggests: testthat
 License: GPL
 LazyLoad: yes
diff --git a/pkg/NAMESPACE b/pkg/NAMESPACE
index 7168ebc..4bc5fcf 100644
--- a/pkg/NAMESPACE
+++ b/pkg/NAMESPACE
@@ -8,5 +8,15 @@ export(geomean)
 export(pfm_ai)
 export(pfm_chent)
 export(pfm_product)
+export(PEC_sw_drainage_UK_ini)
+export(PEC_sw_drift)
+export(PEC_sw_drift_ini)
+export(PEC_sw_sed)
+export(SFO_actual_twa)
+export(SSLRC_mobility_classification)
+export(TOXSWA_cwa)
+export(geomean)
+export(pfm_degradation)
 export(read.TOXSWA_cwa)
+import(mkin)
 importFrom(R6,R6Class)
diff --git a/pkg/R/PEC_sw_drainage_UK.R b/pkg/R/PEC_sw_drainage_UK.R
new file mode 100644
index 0000000..43c732e
--- /dev/null
+++ b/pkg/R/PEC_sw_drainage_UK.R
@@ -0,0 +1,66 @@
+# Copyright (C) 2015  Johannes Ranke
+# Contact: jranke@uni-bremen.de
+# This file is part of the R package pfm
+
+# This program 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/>
+
+#' Calculate initial predicted environmental concentrations in surface water due to drainage using the UK method
+#'
+#' This implements the method specified in the UK data requirements handbook and was checked against the spreadsheet
+#' published on the CRC website
+#'
+#' @param rate Application rate in g/ha
+#' @param interception The fraction of the application rate that does not reach the soil
+#' @param Koc The sorption coefficient normalised to organic carbon in L/kg
+#' @param latest_application Latest application date, formatted as e.g. "01 July"
+#' @param soil_DT50 Soil degradation half-life, if SFO kinetics are to be used
+#' @param model The degradation model to be used. Either one of "FOMC", "DFOP", 
+#'   "HS", or "IORE", or an mkinmod object
+#' @param model_parms A named numeric vector containing the model parameters
+#' @return The predicted concentration in surface water in µg/L
+#' @export
+#' @author Johannes Ranke
+#' @examples
+#' PEC_sw_drainage_UK_ini(150, Koc = 100)
+PEC_sw_drainage_UK_ini <- function(rate, interception = 0, Koc,
+                                   latest_application = NULL, soil_DT50 = NULL,
+                                   model = NULL, model_parms = NULL)
+{
+  percentage_lost <- SSLRC_mobility_classification(Koc)[[2]]
+  amount_available <- rate * (1 - interception) # g/ha
+
+  if (!missing(latest_application)) {
+    lct <- Sys.getlocale("LC_TIME")
+    tmp <- Sys.setlocale("LC_TIME", "C")
+    latest <- as.Date(paste(latest_application, "1999"), "%d %b %Y")
+    tmp <- Sys.setlocale("LC_TIME", lct)
+    degradation_time <- as.numeric(difftime(as.Date("1999-10-01"), units = "days", latest))
+    if (!missing(soil_DT50)) {
+      k = log(2)/soil_DT50
+      as.Date(paste(latest_application, "1999"), "%d %B %Y")
+
+      amount_available <- amount_available * exp(-k * degradation_time)
+      if (!missing(model)) stop("You already supplied a soil_DT50 value, implying SFO kinetics")
+    }
+    if (!missing(model)) {
+      fraction_left <- pfm_degradation(model, parms = model_parms, 
+                                       times = degradation_time)[1, "parent"]
+      amount_available <- fraction_left * amount_available
+    }
+  } 
+
+  volume = 130000 # L/ha
+  PEC = 1e6 * (percentage_lost/100) * amount_available / volume
+  return(PEC)
+}
diff --git a/pkg/R/PEC_sw_drift.R b/pkg/R/PEC_sw_drift.R
new file mode 100644
index 0000000..ce57f79
--- /dev/null
+++ b/pkg/R/PEC_sw_drift.R
@@ -0,0 +1,55 @@
+# Copyright (C) 2015  Johannes Ranke
+# Contact: jranke@uni-bremen.de
+# This file is part of the R package pfm
+
+# This program 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/>
+
+#' Calculate predicted environmental concentrations in surface water due to drift
+#'
+#' This is a basic, vectorised form of a simple calculation of a contaminant
+#' concentration in surface water based on complete, instantaneous mixing
+#' with input via spray drift.
+#'
+#' @param rate Application rate in units specified below
+#' @param applications Number of applications for selection of drift percentile
+#' @param drift_data Source of drift percentage data
+#' @param crop Crop name (use German names for JKI data), defaults to "Ackerbau"
+#' @param distances The distances in m for which to get PEC values
+#' @param water_depth Depth of the water body in cm
+#' @param rate_units Defaults to g/ha
+#' @param PEC_units Requested units for the calculated PEC. Only µg/L currently supported
+#' @return The predicted concentration in surface water
+#' @export
+#' @author Johannes Ranke
+#' @examples
+#' PEC_sw_drift(100)
+PEC_sw_drift <- function(rate, 
+                         applications = 1,
+                         water_depth = 30, 
+                         drift_data = "JKI",
+                         crop = "Ackerbau",
+                         distances = c(1, 5, 10, 20),
+                         rate_units = "g/ha",
+                         PEC_units = "\u00B5g/L")
+{
+  rate_units <- match.arg(rate_units)
+  PEC_units <- match.arg(PEC_units)
+  drift_data <- match.arg(drift_data)
+  water_volume <- 100 * 100 * (water_depth/100) * 1000   # in L (for 1 ha)
+  PEC_sw_overspray <- rate * 1e6 / water_volume          # in µg/L
+  dist_index <- as.character(distances)
+  PEC_sw_drift <- PEC_sw_overspray * pfm::drift_data_JKI[[applications]][dist_index, crop] / 100
+  names(PEC_sw_drift) <- paste(dist_index, "m")
+  return(PEC_sw_drift)
+}
diff --git a/pkg/R/PEC_sw_drift_ini.R b/pkg/R/PEC_sw_drift_ini.R
new file mode 100644
index 0000000..67e00d9
--- /dev/null
+++ b/pkg/R/PEC_sw_drift_ini.R
@@ -0,0 +1,55 @@
+# Copyright (C) 2015  Johannes Ranke
+# Contact: jranke@uni-bremen.de
+# This file is part of the R package pfm
+
+# This program 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/>
+
+#' Calculate initial predicted environmental concentrations in surface water due to drift
+#'
+#' This is a basic, vectorised form of a simple calculation of a contaminant
+#' concentration in surface water based on complete, instantaneous mixing
+#' with input via spray drift.
+#'
+#' @param rate Application rate in units specified below
+#' @param applications Number of applications for selection of drift percentile
+#' @param drift_data Source of drift percentage data
+#' @param crop Crop name (use German names for JKI data), defaults to "Ackerbau"
+#' @param distances The distances in m for which to get PEC values
+#' @param water_depth Depth of the water body in cm
+#' @param rate_units Defaults to g/ha
+#' @param PEC_units Requested units for the calculated PEC. Only µg/L currently supported
+#' @return The predicted concentration in surface water
+#' @export
+#' @author Johannes Ranke
+#' @examples
+#' PEC_sw_drift_ini(100)
+PEC_sw_drift_ini <- function(rate, 
+                         applications = 1,
+                         water_depth = 30, 
+                         drift_data = "JKI",
+                         crop = "Ackerbau",
+                         distances = c(1, 5, 10, 20),
+                         rate_units = "g/ha",
+                         PEC_units = "\u00B5g/L")
+{
+  rate_units <- match.arg(rate_units)
+  PEC_units <- match.arg(PEC_units)
+  drift_data <- match.arg(drift_data)
+  water_volume <- 100 * 100 * (water_depth/100) * 1000   # in L (for 1 ha)
+  PEC_sw_overspray <- rate * 1e6 / water_volume          # in µg/L
+  dist_index <- as.character(distances)
+  PEC_sw_drift <- PEC_sw_overspray * pfm::drift_data_JKI[[applications]][dist_index, crop] / 100
+  names(PEC_sw_drift) <- paste(dist_index, "m")
+  return(PEC_sw_drift)
+}
diff --git a/pkg/R/PEC_sw_sed.R b/pkg/R/PEC_sw_sed.R
new file mode 100644
index 0000000..56396e8
--- /dev/null
+++ b/pkg/R/PEC_sw_sed.R
@@ -0,0 +1,50 @@
+# Copyright (C) 2015  Johannes Ranke
+# Contact: jranke@uni-bremen.de
+# This file is part of the R package pfm
+
+# This program 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/>
+
+#' Calculate initial predicted environmental concentrations in sediment from
+#' surface water concentrations
+#'
+#' The method 'percentage' is equivalent to what is used in the CRD spreadsheet
+#' PEC calculator
+#'
+#' @param PEC_sw Numeric vector or matrix of surface water concentrations in µg/L for
+#'   which the corresponding sediment concentration is to be estimated
+#' @param percentage The percentage in sediment, used for the percentage method
+#' @param method The method used for the calculation
+#' @param sediment_depth Depth of the sediment layer
+#' @param water_depth Depth of the water body in cm
+#' @param sediment_density The density of the sediment in L/kg (equivalent to
+#'   g/cm3)
+#' @param PEC_sed_units The units of the estimated sediment PEC value
+#' @return The predicted concentration in sediment
+#' @export
+#' @author Johannes Ranke
+#' @examples
+#' PEC_sw_sed(PEC_sw_drift_ini(100, distances = 1), percentage = 50)
+PEC_sw_sed <- function(PEC_sw, percentage = 100, method = "percentage", 
+                       sediment_depth = 5, water_depth = 30,
+                       sediment_density = 1.3,
+                       PEC_sed_units = c("\u00B5g/kg", "mg/kg"))
+{
+  method = match.arg(method)
+  PEC_sed_units = match.arg(PEC_sed_units)
+  if (method == "percentage") {
+    PEC_sed = PEC_sw * (percentage/100) * (water_depth / sediment_depth) * (1 / sediment_density)
+    if (PEC_sed_units == "mg/kg") PEC_sed <- PEC_sed / 1000
+  }
+  return(PEC_sed)
+}
diff --git a/pkg/R/SFO_actual_twa.R b/pkg/R/SFO_actual_twa.R
new file mode 100644
index 0000000..7facb6a
--- /dev/null
+++ b/pkg/R/SFO_actual_twa.R
@@ -0,0 +1,36 @@
+# Copyright (C) 2015  Johannes Ranke
+# Contact: jranke@uni-bremen.de
+# This file is part of the R package pfm
+
+# This program 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/>
+
+#' Actual and maximum moving window time average concentrations for SFO kinetics
+#'
+#' @param DT50 The half-life.
+#' @param times The output times, and window sizes for time weighted average concentrations
+#' @export
+#' @author Johannes Ranke
+#' @source FOCUS (2014) Generic Guidance for Estimating Persistence and Degradation
+#'   Kinetics from Environmental Fate Studies on Pesticides in EU Registratin, Version 1.1, 
+#'   18 December 2014, p. 251
+#' @examples
+#' SFO_actual_twa(10)
+SFO_actual_twa <- function(DT50 = 1000, times = c(0, 1, 2, 4, 7, 14, 21, 28, 42, 50, 100))
+{
+  k = log(2)/DT50
+  result <- data.frame(actual = 1 * exp(-k * times),
+                       twa = (1 - exp(-k * times))/(k * times),
+                       row.names = times)
+  return(result)
+}
diff --git a/pkg/R/SSLRC_mobility_classification.R b/pkg/R/SSLRC_mobility_classification.R
new file mode 100644
index 0000000..deda5cf
--- /dev/null
+++ b/pkg/R/SSLRC_mobility_classification.R
@@ -0,0 +1,42 @@
+# Copyright (C) 2015  Johannes Ranke
+# Contact: jranke@uni-bremen.de
+# This file is part of the R package pfm
+
+# This program 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/>
+
+#' Determine the SSLRC mobility classification for a chemical substance from its Koc
+#'
+#' This implements the method specified in the UK data requirements handbook and was 
+#' checked against the spreadsheet published on the CRC website
+#'
+#' @param Koc The sorption coefficient normalised to organic carbon in L/kg
+#' @return A list containing the classification and the percentage of the
+#'   compound transported per 10 mm drain water
+#' @export
+#' @author Johannes Ranke
+#' @examples
+#' SSLRC_mobility_classification(100)
+SSLRC_mobility_classification <- function(Koc)
+{
+  if (!is.numeric(Koc) | length(Koc) != 1) stop("Please give a single number")
+  result <- list("Non mobile", 0.01)
+  if (Koc < 4000) result <- list("Slightly mobile", 0.02)
+  if (Koc < 1000) result <- list("Slightly mobile", 0.5)
+  if (Koc < 500) result <- list("Moderately mobile", 0.7)
+  if (Koc < 75) result <- list("Mobile", 1.9)
+  if (Koc < 15) result <- list("Very mobile", 1.9)
+  names(result) <- c("Mobility classification", 
+                     "Percentage drained per mm of drain water")
+  return(result)
+}
diff --git a/pkg/R/drift_data_JKI.R b/pkg/R/drift_data_JKI.R
new file mode 100644
index 0000000..44a959b
--- /dev/null
+++ b/pkg/R/drift_data_JKI.R
@@ -0,0 +1,42 @@
+#' Deposition from spray drift expressed as percent of the applied dose as
+#' published by the JKI
+#' 
+#' Deposition from spray drift expressed as percent of the applied dose as
+#' published by the German Julius-Kühn Institute (JKI).
+#' 
+#' The data were extracted from the spreadsheet cited below using the R code
+#' given in the example section. The spreadsheet is not included in the package
+#' as its licence is not clear.
+#' 
+#' 
+#' @name drift_data_JKI
+#' @docType data
+#' @format A list currently containing matrices with spray drift percentage
+#' data for field crops (Ackerbau), and Pome/stone fruit, early and late
+#' (Obstbau früh, spät).
+#' @source JKI (2010) Spreadsheet 'Tabelle der Abdrifteckwerte.xls', retrieved
+#' from
+#' http://www.jki.bund.de/no_cache/de/startseite/institute/anwendungstechnik/abdrift-eckwerte.html
+#' on 2015-06-11
+#' @keywords datasets
+#' @examples
+#' 
+#' \dontrun{
+#'   # This is the code that was used to extract the data
+#'   library(readxl)
+#'   abdrift_path <- "../inst/extdata/Tabelle der Abdrifteckwerte.xls"
+#'   JKI_crops <- c("Ackerbau", "Obstbau früh", "Obstbau spät")
+#'   names(JKI_crops) <- c("Field crops", "Pome/stone fruit, early", "Pome/stone fruit, late")
+#'   drift_data_JKI <- list()
+#' 
+#'   for (n in 1:8) {
+#'     drift_data_raw <- read_excel(abdrift_path, sheet = n + 1, skip = 2)
+#'     drift_data <- as.matrix(drift_data_raw[1:9, 2:4]) 
+#'     dimnames(drift_data) <- list(distance = as.integer(drift_data_raw[1:9, 1]),
+#'                                             crop = JKI_crops)
+#'     drift_data_JKI[[n]] <- drift_data
+#'   }
+#'   save(drift_data_JKI, file = "../data/drift_data_JKI.RData")
+#' }
+#' 
+NULL
diff --git a/pkg/R/pfm_degradation.R b/pkg/R/pfm_degradation.R
new file mode 100644
index 0000000..d1d2f9d
--- /dev/null
+++ b/pkg/R/pfm_degradation.R
@@ -0,0 +1,48 @@
+# Copyright (C) 2015  Johannes Ranke
+# Contact: jranke@uni-bremen.de
+# This file is part of the R package pfm
+
+# This program 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/>
+
+#' Calculate a time course of relative concentrations based on an mkinmod model
+#'
+#' @import mkin
+#' @param model The degradation model to be used. Either a parent only model like
+#'   'SFO' or 'FOMC', or an mkinmod object
+#' @param DT50 The half-life. This is only used when simple exponential decline
+#'   is calculated (SFO model).
+#' @param parms The parameters used for the degradation model
+#' @param years For how many years should the degradation be predicted?
+#' @param step_days What step size in days should the output have?
+#' @param times The output times
+#' @export
+#' @author Johannes Ranke
+#' @examples
+#' pfm_degradation("SFO", DT50 = 10)
+pfm_degradation <- function(model = "SFO", DT50 = 1000, parms = c(k_parent_sink = log(2)/DT50),
+                            years = 1, step_days = 1,
+                            times = seq(0, years * 365, by = step_days))
+{
+  if (model %in% c("SFO", "FOMC", "DFOP", "HS", "IORE")) {
+    model <- mkinmod(parent = list(type = model))
+  }
+  initial_state = c(1, rep(0, length(model$diffs) - 1))
+  names(initial_state) <- names(model$diffs)
+  time_course <- mkinpredict(model, odeparms = parms, 
+                             odeini = initial_state,
+                             outtimes = times,
+                             solution_type = ifelse(length(model$spec) == 1,
+                                                    "analytical", "deSolve"))
+  invisible(time_course)
+}
diff --git a/pkg/data/drift_data_JKI.RData b/pkg/data/drift_data_JKI.RData
new file mode 100644
index 0000000..061ca27
--- /dev/null
+++ b/pkg/data/drift_data_JKI.RData
diff --git a/pkg/man/PEC_sw_drainage_UK_ini.Rd b/pkg/man/PEC_sw_drainage_UK_ini.Rd
new file mode 100644
index 0000000..1b2009d
--- /dev/null
+++ b/pkg/man/PEC_sw_drainage_UK_ini.Rd
@@ -0,0 +1,40 @@
+% Generated by roxygen2 (4.1.0.9001): do not edit by hand
+% Please edit documentation in R/PEC_sw_drainage_UK.R
+\name{PEC_sw_drainage_UK_ini}
+\alias{PEC_sw_drainage_UK_ini}
+\title{Calculate initial predicted environmental concentrations in surface water due to drainage using the UK method}
+\usage{
+PEC_sw_drainage_UK_ini(rate, interception = 0, Koc,
+  latest_application = NULL, soil_DT50 = NULL, model = NULL,
+  model_parms = NULL)
+}
+\arguments{
+\item{rate}{Application rate in g/ha}
+
+\item{interception}{The fraction of the application rate that does not reach the soil}
+
+\item{Koc}{The sorption coefficient normalised to organic carbon in L/kg}
+
+\item{latest_application}{Latest application date, formatted as e.g. "01 July"}
+
+\item{soil_DT50}{Soil degradation half-life, if SFO kinetics are to be used}
+
+\item{model}{The degradation model to be used. Either one of "FOMC", "DFOP",
+"HS", or "IORE", or an mkinmod object}
+
+\item{model_parms}{A named numeric vector containing the model parameters}
+}
+\value{
+The predicted concentration in surface water in µg/L
+}
+\description{
+This implements the method specified in the UK data requirements handbook and was checked against the spreadsheet
+published on the CRC website
+}
+\examples{
+PEC_sw_drainage_UK_ini(150, Koc = 100)
+}
+\author{
+Johannes Ranke
+}
+
diff --git a/pkg/man/PEC_sw_drift.Rd b/pkg/man/PEC_sw_drift.Rd
new file mode 100644
index 0000000..20299a5
--- /dev/null
+++ b/pkg/man/PEC_sw_drift.Rd
@@ -0,0 +1,42 @@
+% Generated by roxygen2 (4.1.0.9001): do not edit by hand
+% Please edit documentation in R/PEC_sw_drift.R
+\name{PEC_sw_drift}
+\alias{PEC_sw_drift}
+\title{Calculate predicted environmental concentrations in surface water due to drift}
+\usage{
+PEC_sw_drift(rate, applications = 1, water_depth = 30, drift_data = "JKI",
+  crop = "Ackerbau", distances = c(1, 5, 10, 20), rate_units = "g/ha",
+  PEC_units = "µg/L")
+}
+\arguments{
+\item{rate}{Application rate in units specified below}
+
+\item{applications}{Number of applications for selection of drift percentile}
+
+\item{water_depth}{Depth of the water body in cm}
+
+\item{drift_data}{Source of drift percentage data}
+
+\item{crop}{Crop name (use German names for JKI data), defaults to "Ackerbau"}
+
+\item{distances}{The distances in m for which to get PEC values}
+
+\item{rate_units}{Defaults to g/ha}
+
+\item{PEC_units}{Requested units for the calculated PEC. Only µg/L currently supported}
+}
+\value{
+The predicted concentration in surface water
+}
+\description{
+This is a basic, vectorised form of a simple calculation of a contaminant
+concentration in surface water based on complete, instantaneous mixing
+with input via spray drift.
+}
+\examples{
+PEC_sw_drift(100)
+}
+\author{
+Johannes Ranke
+}
+
diff --git a/pkg/man/PEC_sw_drift_ini.Rd b/pkg/man/PEC_sw_drift_ini.Rd
new file mode 100644
index 0000000..0bcbf97
--- /dev/null
+++ b/pkg/man/PEC_sw_drift_ini.Rd
@@ -0,0 +1,42 @@
+% Generated by roxygen2 (4.1.0.9001): do not edit by hand
+% Please edit documentation in R/PEC_sw_drift_ini.R
+\name{PEC_sw_drift_ini}
+\alias{PEC_sw_drift_ini}
+\title{Calculate initial predicted environmental concentrations in surface water due to drift}
+\usage{
+PEC_sw_drift_ini(rate, applications = 1, water_depth = 30,
+  drift_data = "JKI", crop = "Ackerbau", distances = c(1, 5, 10, 20),
+  rate_units = "g/ha", PEC_units = "µg/L")
+}
+\arguments{
+\item{rate}{Application rate in units specified below}
+
+\item{applications}{Number of applications for selection of drift percentile}
+
+\item{water_depth}{Depth of the water body in cm}
+
+\item{drift_data}{Source of drift percentage data}
+
+\item{crop}{Crop name (use German names for JKI data), defaults to "Ackerbau"}
+
+\item{distances}{The distances in m for which to get PEC values}
+
+\item{rate_units}{Defaults to g/ha}
+
+\item{PEC_units}{Requested units for the calculated PEC. Only µg/L currently supported}
+}
+\value{
+The predicted concentration in surface water
+}
+\description{
+This is a basic, vectorised form of a simple calculation of a contaminant
+concentration in surface water based on complete, instantaneous mixing
+with input via spray drift.
+}
+\examples{
+PEC_sw_drift_ini(100)
+}
+\author{
+Johannes Ranke
+}
+
diff --git a/pkg/man/PEC_sw_sed.Rd b/pkg/man/PEC_sw_sed.Rd
new file mode 100644
index 0000000..ee496d1
--- /dev/null
+++ b/pkg/man/PEC_sw_sed.Rd
@@ -0,0 +1,42 @@
+% Generated by roxygen2 (4.1.0.9001): do not edit by hand
+% Please edit documentation in R/PEC_sw_sed.R
+\name{PEC_sw_sed}
+\alias{PEC_sw_sed}
+\title{Calculate initial predicted environmental concentrations in sediment from
+surface water concentrations}
+\usage{
+PEC_sw_sed(PEC_sw, percentage = 100, method = "percentage",
+  sediment_depth = 5, water_depth = 30, sediment_density = 1.3,
+  PEC_sed_units = c("µg/kg", "mg/kg"))
+}
+\arguments{
+\item{PEC_sw}{Numeric vector or matrix of surface water concentrations in µg/L for
+which the corresponding sediment concentration is to be estimated}
+
+\item{percentage}{The percentage in sediment, used for the percentage method}
+
+\item{method}{The method used for the calculation}
+
+\item{sediment_depth}{Depth of the sediment layer}
+
+\item{water_depth}{Depth of the water body in cm}
+
+\item{sediment_density}{The density of the sediment in L/kg (equivalent to
+g/cm3)}
+
+\item{PEC_sed_units}{The units of the estimated sediment PEC value}
+}
+\value{
+The predicted concentration in sediment
+}
+\description{
+The method 'percentage' is equivalent to what is used in the CRD spreadsheet
+PEC calculator
+}
+\examples{
+PEC_sw_sed(PEC_sw_drift_ini(100, distances = 1), percentage = 50)
+}
+\author{
+Johannes Ranke
+}
+
diff --git a/pkg/man/SFO_actual_twa.Rd b/pkg/man/SFO_actual_twa.Rd
new file mode 100644
index 0000000..967b60f
--- /dev/null
+++ b/pkg/man/SFO_actual_twa.Rd
@@ -0,0 +1,29 @@
+% Generated by roxygen2 (4.1.0.9001): do not edit by hand
+% Please edit documentation in R/SFO_actual_twa.R
+\name{SFO_actual_twa}
+\alias{SFO_actual_twa}
+\title{Actual and maximum moving window time average concentrations for SFO kinetics}
+\source{
+FOCUS (2014) Generic Guidance for Estimating Persistence and Degradation
+  Kinetics from Environmental Fate Studies on Pesticides in EU Registratin, Version 1.1,
+  18 December 2014, p. 251
+}
+\usage{
+SFO_actual_twa(DT50 = 1000, times = c(0, 1, 2, 4, 7, 14, 21, 28, 42, 50,
+  100))
+}
+\arguments{
+\item{DT50}{The half-life.}
+
+\item{times}{The output times, and window sizes for time weighted average concentrations}
+}
+\description{
+Actual and maximum moving window time average concentrations for SFO kinetics
+}
+\examples{
+SFO_actual_twa(10)
+}
+\author{
+Johannes Ranke
+}
+
diff --git a/pkg/man/SSLRC_mobility_classification.Rd b/pkg/man/SSLRC_mobility_classification.Rd
new file mode 100644
index 0000000..62a345b
--- /dev/null
+++ b/pkg/man/SSLRC_mobility_classification.Rd
@@ -0,0 +1,26 @@
+% Generated by roxygen2 (4.1.0.9001): do not edit by hand
+% Please edit documentation in R/SSLRC_mobility_classification.R
+\name{SSLRC_mobility_classification}
+\alias{SSLRC_mobility_classification}
+\title{Determine the SSLRC mobility classification for a chemical substance from its Koc}
+\usage{
+SSLRC_mobility_classification(Koc)
+}
+\arguments{
+\item{Koc}{The sorption coefficient normalised to organic carbon in L/kg}
+}
+\value{
+A list containing the classification and the percentage of the
+  compound transported per 10 mm drain water
+}
+\description{
+This implements the method specified in the UK data requirements handbook and was
+checked against the spreadsheet published on the CRC website
+}
+\examples{
+SSLRC_mobility_classification(100)
+}
+\author{
+Johannes Ranke
+}
+
diff --git a/pkg/man/drift_data_JKI.Rd b/pkg/man/drift_data_JKI.Rd
new file mode 100644
index 0000000..a2bbb77
--- /dev/null
+++ b/pkg/man/drift_data_JKI.Rd
@@ -0,0 +1,46 @@
+% Generated by roxygen2 (4.1.0.9001): do not edit by hand
+% Please edit documentation in R/drift_data_JKI.R
+\docType{data}
+\name{drift_data_JKI}
+\alias{drift_data_JKI}
+\title{Deposition from spray drift expressed as percent of the applied dose as
+published by the JKI}
+\format{A list currently containing matrices with spray drift percentage
+data for field crops (Ackerbau), and Pome/stone fruit, early and late
+(Obstbau früh, spät).}
+\source{
+JKI (2010) Spreadsheet 'Tabelle der Abdrifteckwerte.xls', retrieved
+from
+http://www.jki.bund.de/no_cache/de/startseite/institute/anwendungstechnik/abdrift-eckwerte.html
+on 2015-06-11
+}
+\description{
+Deposition from spray drift expressed as percent of the applied dose as
+published by the German Julius-Kühn Institute (JKI).
+}
+\details{
+The data were extracted from the spreadsheet cited below using the R code
+given in the example section. The spreadsheet is not included in the package
+as its licence is not clear.
+}
+\examples{
+\dontrun{
+  # This is the code that was used to extract the data
+  library(readxl)
+  abdrift_path <- "../inst/extdata/Tabelle der Abdrifteckwerte.xls"
+  JKI_crops <- c("Ackerbau", "Obstbau früh", "Obstbau spät")
+  names(JKI_crops) <- c("Field crops", "Pome/stone fruit, early", "Pome/stone fruit, late")
+  drift_data_JKI <- list()
+
+  for (n in 1:8) {
+    drift_data_raw <- read_excel(abdrift_path, sheet = n + 1, skip = 2)
+    drift_data <- as.matrix(drift_data_raw[1:9, 2:4])
+    dimnames(drift_data) <- list(distance = as.integer(drift_data_raw[1:9, 1]),
+                                            crop = JKI_crops)
+    drift_data_JKI[[n]] <- drift_data
+  }
+  save(drift_data_JKI, file = "../data/drift_data_JKI.RData")
+}
+}
+\keyword{datasets}
+
diff --git a/pkg/man/pfm_degradation.Rd b/pkg/man/pfm_degradation.Rd
new file mode 100644
index 0000000..b875434
--- /dev/null
+++ b/pkg/man/pfm_degradation.Rd
@@ -0,0 +1,35 @@
+% Generated by roxygen2 (4.1.0.9001): do not edit by hand
+% Please edit documentation in R/pfm_degradation.R
+\name{pfm_degradation}
+\alias{pfm_degradation}
+\title{Calculate a time course of relative concentrations based on an mkinmod model}
+\usage{
+pfm_degradation(model = "SFO", DT50 = 1000, parms = c(k_parent_sink =
+  log(2)/DT50), years = 1, step_days = 1, times = seq(0, years * 365, by =
+  step_days))
+}
+\arguments{
+\item{model}{The degradation model to be used. Either a parent only model like
+'SFO' or 'FOMC', or an mkinmod object}
+
+\item{DT50}{The half-life. This is only used when simple exponential decline
+is calculated (SFO model).}
+
+\item{parms}{The parameters used for the degradation model}
+
+\item{years}{For how many years should the degradation be predicted?}
+
+\item{step_days}{What step size in days should the output have?}
+
+\item{times}{The output times}
+}
+\description{
+Calculate a time course of relative concentrations based on an mkinmod model
+}
+\examples{
+pfm_degradation("SFO", DT50 = 10)
+}
+\author{
+Johannes Ranke
+}
+
diff --git a/pkg/tests/testthat/test_PEC_sed.R b/pkg/tests/testthat/test_PEC_sed.R
new file mode 100644
index 0000000..d83be0f
--- /dev/null
+++ b/pkg/tests/testthat/test_PEC_sed.R
@@ -0,0 +1,9 @@
+context("Simple PEC sediment calculations")
+
+test_that("PEC_sw_sed calculates correctly using the percentage method", {
+  # Application of 100 g/ha, 1 m spray drift distance (2.77% drift input), 50% in sediment,
+  # default assumptions of CRD spreadsheet (5 cm sediment depth, 1.3 kg/L sediment density)
+  # Reference value calculated with CRD spreadsheet
+  PEC_sw_100_1_m <- PEC_sw_drift_ini(100, distances = 1)
+  expect_equivalent(round(PEC_sw_sed(PEC_sw_100_1_m, percentage = 50), 3), 2.131)
+})
diff --git a/pkg/tests/testthat/test_PEC_sw_drift_ini.R b/pkg/tests/testthat/test_PEC_sw_drift_ini.R
new file mode 100644
index 0000000..2480e5c
--- /dev/null
+++ b/pkg/tests/testthat/test_PEC_sw_drift_ini.R
@@ -0,0 +1,15 @@
+library(pfm)
+context("Simple PEC surface water calculations with drift entry")
+
+test_that("PEC_sw_drift gives the same results as the CRD PEC calculator", {
+  # One application of 30 g/ha to field crops calculated with UK PEC calculator published by CRD
+  expect_equal(round(PEC_sw_drift_ini(30), 3), 
+               c('1 m' = 0.277, '5 m' = 0.057, '10 m' = 0.029, '20 m' = 0.015))
+
+  # 7 applications of 30 g/ha to field crops calculated with UK PEC calculator, initial PEC
+  expect_equal(round(PEC_sw_drift_ini(30, 7), 3), 
+               c('1 m' = 0.161, '5 m' = 0.033, '10 m' = 0.017, '20 m' = 0.008))
+
+  # 4 applications of 30 g/ha to late fruit crops calculated with UK PEC calculator published by CRD (uses different drift values from SANCO aquatic guidance)
+  #expect_equal(round(PEC_sw_drift(30, 4, crop = "Obstbau spät", distances = c(3, 20, 50)), 3), c('3 m' = 1.101, '20 m' = 0.080, '50 m' = 0.013))
+})
diff --git a/pkg/tests/testthat/test_SFO_actual_twa.R b/pkg/tests/testthat/test_SFO_actual_twa.R
new file mode 100644
index 0000000..b0a5537
--- /dev/null
+++ b/pkg/tests/testthat/test_SFO_actual_twa.R
@@ -0,0 +1,13 @@
+library(pfm)
+context("Actual and time weighted average concentrations for SFO kinetics")
+
+test_that("SFO_actual_twa calculates correctly", {
+  test_times <- c(0, 1, 7, 21, 42)
+  # This was calculated with the CRD spreadsheet for multiple applications
+  reference <- data.frame(
+    actual = c(10, 9.330, 6.156, 2.333, 0.544),
+    twa = c(NaN, 9.661, 7.923, 5.267, 3.248),
+    row.names = test_times)
+  result <- round(10 * SFO_actual_twa(10, times = test_times), 3)
+  expect_equal(result, reference)
+})
diff --git a/pkg/tests/testthat/test_UK_drainage.R b/pkg/tests/testthat/test_UK_drainage.R
new file mode 100644
index 0000000..3a57db8
--- /dev/null
+++ b/pkg/tests/testthat/test_UK_drainage.R
@@ -0,0 +1,33 @@
+library(pfm)
+context("UK drainage PEC calculations")
+
+test_that("The mobility classification and the drained percentage are correct", {
+  # Expected results are from the CRD drainage calculator, retrieved 2015-06-11
+  
+  expect_equivalent(SSLRC_mobility_classification(1), list("Very mobile", 1.9))
+  expect_equivalent(SSLRC_mobility_classification(15), list("Mobile", 1.9))
+  expect_equivalent(SSLRC_mobility_classification(30), list("Mobile", 1.9))
+  expect_equivalent(SSLRC_mobility_classification(74.9), list("Mobile", 1.9))
+  expect_equivalent(SSLRC_mobility_classification(75), list("Moderately mobile", 0.7))
+  expect_equivalent(SSLRC_mobility_classification(100), list("Moderately mobile", 0.7))
+  expect_equivalent(SSLRC_mobility_classification(800), list("Slightly mobile", 0.5))
+  expect_equivalent(SSLRC_mobility_classification(2000), list("Slightly mobile", 0.02))
+  expect_equivalent(SSLRC_mobility_classification(5000), list("Non mobile", 0.01))
+})
+
+test_that("UK drainflow PECs are correct", {
+  # Expected results are from the CRD drainage calculator, retrieved 2015-06-11, except
+  # for the third example from the data requirements handbook
+
+  # This is the first example calculation from the data requirements handbook, where they give
+  # 8.07 µg/L as the result (obviously a rounding error).
+  expect_equal(round(PEC_sw_drainage_UK_ini(150, interception = 0, Koc = 100), 4), 8.0769)
+
+  # This is the second example calculation from the data requirements handbook
+  expect_equal(round(PEC_sw_drainage_UK_ini(90, interception = 0, Koc = 10), 4), 13.1538)
+
+  # This is the third example calculation from the data requirements handbook, 
+  expect_equal(round(PEC_sw_drainage_UK_ini(60, interception = 0.5, Koc = 550,
+                                            latest_application = "01 July",
+                                            soil_DT50 = 200), 2), 0.84)
+})