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-rw-r--r--ChangeLog55
-rw-r--r--DESCRIPTION8
-rw-r--r--NAMESPACE9
-rw-r--r--R/FOCUS_GW_scenarios_2012.R62
-rw-r--r--R/FOCUS_PELMO_data.R90
-rw-r--r--R/PELMO_runs.R297
-rw-r--r--data/FOCUS_GW_scenarios_2012.RDatabin993 -> 0 bytes
-rw-r--r--man/FOCUS_GW_scenarios_2012.Rd9
-rw-r--r--man/FOCUS_PELMO_crop_sze_names.Rd20
-rw-r--r--man/FOCUS_PELMO_crops.Rd21
-rw-r--r--man/FOCUS_PELMO_location_codes.Rd18
-rw-r--r--man/PELMO_path.Rd18
-rw-r--r--man/PELMO_runs.Rd35
-rw-r--r--man/create_run_list.Rd22
-rw-r--r--man/run_PELMO.Rd27
-rw-r--r--tests/testthat/test_PELMO.R104
-rw-r--r--tests/testthat/test_TOXSWA.R (renamed from tests/testthat/test_TOXSWA_cwa.R)0
17 files changed, 789 insertions, 6 deletions
diff --git a/ChangeLog b/ChangeLog
index 0a73e39..762acf3 100644
--- a/ChangeLog
+++ b/ChangeLog
@@ -1,3 +1,58 @@
+commit 8fd050e57b7babfbdb1ccfabb468a0398396d466
+Author: Johannes Ranke <jranke@uni-bremen.de>
+Date: 2017-01-27 07:54:53 +0100
+
+ Include a run with metabolites in PELMO test data
+
+commit b38055278d4a801598ece9d2c93716a9bf67134a
+Author: Johannes Ranke <jranke@uni-bremen.de>
+Date: 2017-01-27 01:00:07 +0100
+
+ Set up FOCUS PELMO runs and run them in parallel
+
+ - This works on Linux using wine
+ - PELMO runs (including pelmo.inp files) are correctly generated
+ - The PLM files for FOCUS Pesticide_D in the test data archive are
+ correctly reproduced
+ - The data files (including FOCUS groundwater scenario data) are now
+ created and documented in R files
+
+commit 40c2f387775a168df1be699813807586cf098648
+Author: Johannes Ranke <jranke@uni-bremen.de>
+Date: 2017-01-26 10:30:32 +0100
+
+ Improved test data with 'irrigation'
+
+commit 228ab628b407af4812a48f20693a9a3a6bba8af4
+Author: Johannes Ranke <jranke@uni-bremen.de>
+Date: 2017-01-25 16:45:24 +0100
+
+ More variable selection of test data
+
+commit bf6634b7d9a5033a217f04060f77e0c7d5b3046a
+Author: Johannes Ranke <jranke@uni-bremen.de>
+Date: 2017-01-25 15:27:05 +0100
+
+ Use tar.bz2 to correctly transfer file names
+
+commit 476d556cb6a490b138e47d487dd732f298aa6c3d
+Author: Johannes Ranke <jranke@uni-bremen.de>
+Date: 2017-01-25 14:29:41 +0100
+
+ Add FOCUS PELMO 5.5.3 output for dummy pesticide D
+
+commit 9f16be247e851c948edb30ac756550d89ba0af52
+Author: Johannes Ranke <jranke@uni-bremen.de>
+Date: 2017-01-19 11:44:22 +0100
+
+ Another correction of the docs
+
+commit 2ab822d51c4c7e29d62076336d7a3f02a46e41a5
+Author: Johannes Ranke <jranke@uni-bremen.de>
+Date: 2017-01-19 11:41:19 +0100
+
+ Corrections in the documentation
+
commit 46883a0c3a3c00127a563a7befa0af440573baaa
Author: Johannes Ranke <jranke@uni-bremen.de>
Date: 2017-01-19 11:22:08 +0100
diff --git a/DESCRIPTION b/DESCRIPTION
index 3c96ed5..81f8df2 100644
--- a/DESCRIPTION
+++ b/DESCRIPTION
@@ -1,8 +1,8 @@
Package: pfm
Type: Package
Title: Utilities for Pesticide Fate Modelling
-Version: 0.4-1
-Date: 2017-01-19
+Version: 0.4-2
+Date: 2017-01-27
Authors@R: person("Johannes Ranke", email = "jranke@uni-bremen.de",
role = c("aut", "cre", "cph"))
Description: Utilities for simple calculations of predicted environmental
@@ -18,7 +18,9 @@ Imports:
Suggests:
testthat,
chents,
- magrittr
+ magrittr,
+ R.utils,
+ PELMO.installeR
License: GPL
LazyLoad: yes
LazyData: yes
diff --git a/NAMESPACE b/NAMESPACE
index 35245d9..c795c89 100644
--- a/NAMESPACE
+++ b/NAMESPACE
@@ -11,11 +11,17 @@ S3method(plot,TOXSWA_cwa)
S3method(plot,one_box)
S3method(print,GUS_result)
S3method(twa,one_box)
+export(FOCUS_GW_scenarios_2012)
+export(FOCUS_PELMO_crop_sze_names)
+export(FOCUS_PELMO_crops)
+export(FOCUS_PELMO_location_codes)
export(GUS)
export(PEC_soil)
export(PEC_sw_drainage_UK)
export(PEC_sw_drift)
export(PEC_sw_sed)
+export(PELMO_path)
+export(PELMO_runs)
export(SFO_actual_twa)
export(SSLRC_mobility_classification)
export(TOXSWA_cwa)
@@ -25,6 +31,7 @@ export(max_twa)
export(one_box)
export(pfm_degradation)
export(read.TOXSWA_cwa)
+export(run_PELMO)
export(sawtooth)
export(soil_DT50)
export(soil_Kfoc)
@@ -36,6 +43,7 @@ import(mkin)
importFrom(R6,R6Class)
importFrom(methods,is)
importFrom(mkin,mkinpredict)
+importFrom(parallel,mclapply)
importFrom(readr,fwf_empty)
importFrom(readr,read_fwf)
importFrom(stats,end)
@@ -45,3 +53,4 @@ importFrom(stats,plot.ts)
importFrom(stats,start)
importFrom(stats,time)
importFrom(stats,ts)
+importFrom(utils,data)
diff --git a/R/FOCUS_GW_scenarios_2012.R b/R/FOCUS_GW_scenarios_2012.R
index 49cf7dd..e26ea50 100644
--- a/R/FOCUS_GW_scenarios_2012.R
+++ b/R/FOCUS_GW_scenarios_2012.R
@@ -1,11 +1,69 @@
#' A very small subset of the FOCUS Groundwater scenario defitions
#'
-#' Currently, only a small subset of the soil definitions are provided.
+#' Currently, only scenario names with acronyms and a small subset of the soil definitions are provided. The
+#' soil definitions are from page 46ff. from FOCUS (2012).
#'
#' @name FOCUS_GW_scenarios_2012
#' @references FOCUS (2012) Generic guidance for Tier 1 FOCUS ground water assessments. Version 2.1.
#' FOrum for the Co-ordination of pesticde fate models and their USe.
#' http://focus.jrc.ec.europa.eu/gw/docs/Generic_guidance_FOCV2_1.pdf
+#' @export
#' @examples
#' FOCUS_GW_scenarios_2012
-NULL
+FOCUS_GW_scenarios_2012 = list()
+
+n_layers = c(7, 6, 6, 5, 5, 6, 4, 6, 6)
+acronyms = c("Cha", "Ham", "Jok", "Kre", "Oke", "Pia", "Por", "Sev", "Thi")
+FOCUS_GW_scenarios_2012$names = c("Ch\u00e2teaudun", "Hamburg", "Jokioinen",
+ "Kremsm\u00fcnster", "Okehampton",
+ "Piacenza", "Porto", "Sevilla", "Thiva")
+
+names(FOCUS_GW_scenarios_2012$names) = acronyms
+FOCUS_GW_scenarios_2012$soils <- data.frame(
+ location= rep(acronyms, times = n_layers),
+ horizon = c("Ap", "B1", "B2", "II C1", "II C1", "II C2", "M",
+ "Ap", "BvI", "BvII", "Bv/Cv", "Cv", "Cv",
+ "Ap", "Bs", "BC1", "BC2", "BC2", "Cg",
+ rep(NA, 5),
+ "A", "Bw1", "BC", "C", "C",
+ "Ap", "Ap", "Bw", "Bw", "2C", "2C",
+ rep(NA, 4),
+ rep(NA, 6),
+ "Ap1", "Ap2", "Bw", "Bw", "Ck1", "Ck1"),
+ number = unlist(sapply(n_layers, function(x) 1:x)),
+ pH_H2O = c(8.0, 8.1, 8.2, 8.5, 8.5, 8.5, 8.3,
+ 6.4, 5.6, 5.6, 5.7, 5.5, 5.5,
+ 6.2, 5.6, 5.4, 5.4, 5.4, 5.3,
+ 7.7, 7.0, 7.1, 7.1, 7.1,
+ 5.8, 6.3, 6.5, 6.6, 6.6,
+ 7, 7, 6.3, 6.3, 6.4, 6.4,
+ 4.9, 4.8, 4.8, 4.8,
+ 7.3, 7.3, 7.8, 8.1, 8.1, 8.2,
+ 7.7, 7.7, 7.8, 7.8, 7.8, 7.8),
+ perc_clay = c(30, 31, 25, 26, 26, 24, 31,
+ 7.2, 6.7, 0.9, 0, 0, 0,
+ 3.6, 1.8, 1.2, 1.7, 1.7, 1.9,
+ 14, 25, 27, 27, 27,
+ 18, 17, 14, 9, 9,
+ 15, 15, 7, 7, 0, 0,
+ 10, 8, 8, 8,
+ 14, 13, 15, 16, 16, 22,
+ 25.3, 25.3, 29.6, 31.9, 32.9, 32.9),
+ perc_oc = c(1.39, 0.93, 0.7, 0.3, 0.3, 0.27, 0.21,
+ 1.5, 1, 0.2, 0, 0, 0,
+ 4.06, 0.84, 0.36, 0.29, 0.29, 0.21,
+ 3.6, 1.0, 0.5, 0.5, 0.5,
+ 2.2, 0.7, 0.4, 0.1, 0.1,
+ 1.26, 1.26, 0.47, 0.47, 0, 0,
+ 1.42, 0.78, 0.78, 0.78,
+ 0.93, 0.93, 0.70, 0.58, 0.58, 0.49,
+ 0.74, 0.74, 0.57, 0.31, 0.18, 0.18),
+ rel_deg = c(1, 0.5, 0.5, 0.3, 0, 0, 0,
+ 1, 0.5, 0.3, 0.3, 0.3, 0,
+ 1, 0.5, 0.3, 0.3, 0, 0,
+ 1, 0.5, 0.5, 0.3, 0,
+ 1, 0.5, 0.3, 0.3, 0,
+ 1, 0.5, 0.5, 0.3, 0.3, 0,
+ 1, 0.5, 0.3, 0,
+ 1, 1, 0.5, 0.3, 0, 0,
+ 1, 0.5, 0.5, 0.3, 0.3, 0))
diff --git a/R/FOCUS_PELMO_data.R b/R/FOCUS_PELMO_data.R
new file mode 100644
index 0000000..28888e7
--- /dev/null
+++ b/R/FOCUS_PELMO_data.R
@@ -0,0 +1,90 @@
+#' FOCUS PELMO crop names
+#'
+#' A named character vector with the crop names used in the PELMO 5.5.3 GUI.
+#' For the names, three letter codes were constructed by generally taking the
+#' first three letters in lower case. Only when there is an expression in
+#' parentheses, the first letter of this expression becomes the first letter
+#' in the three letter code, i.e. 'Peas (animals)' has the code \code{ape}.
+#'
+#' @docType data
+#' @export
+#' @examples
+#' print(FOCUS_PELMO_crops)
+FOCUS_PELMO_crops = c(
+ app = "Apples",
+ gra = "Grass and alfalfa",
+ pot = "Potatoes",
+ sug = "Sugar beets",
+ win = "Winter cereals",
+ fbe = "Beans (field)",
+ vbe = "Beans (vegetables)",
+ bus = "Bushberries",
+ cab = "Cabbage",
+ car = "Carrots",
+ cit = "Citrus",
+ cot = "Cotton",
+ lin = "Linseed",
+ mai = "Maize",
+ soi = "Oil seed rape (summer)",
+ woi = "Oil seed rape (winter)",
+ oni = "Onions",
+ ape = "Peas (animals)",
+ soy = "Soybeans",
+ spr = "Spring cereals",
+ str = "Strawberries",
+ sun = "Sunflower",
+ tob = "Tobacco",
+ tom = "Tomatoes",
+ vin = "Vines")
+
+#' FOCUS PELMO crop acronyms used for naming sceneario files
+#'
+#' A named character vector with the crop acronyms used in FOCUS PELMO 5.5.3
+#' for naming the .sze files located in the FOCUS directory. The crop acronyms
+#' in the file names are sometimes capitalized, sometimes not. The scenario
+#' files used for Beans (field) and Beans (vegetable) are the same.
+#'
+#' @docType data
+#' @export
+#' @examples
+#' print(FOCUS_PELMO_crop_sze_names)
+FOCUS_PELMO_crop_sze_names = c(
+ app = "apples",
+ gra = "grass",
+ pot = "potato",
+ sug = "sbeets",
+ win = "wcerea",
+ fbe = "beans",
+ vbe = "beans", # Same sze as for fbe is used, with 'irrigation' which has no effect on the run
+ bus = "bushb",
+ cab = "cabbag",
+ car = "carrot",
+ cit = "citrus",
+ cot = "cotton",
+ lin = "linse",
+ mai = "maize",
+ soi = "rapesu",
+ woi = "rapewi",
+ oni = "onions",
+ ape = "peas",
+ soy = "soyb",
+ spr = "scerea",
+ str = "strawb",
+ sun = "sunflo",
+ tob = "tobacc",
+ tom = "tomato",
+ vin = "vines")
+
+#' Location codes in FOCUS PELMO
+#'
+#' A named character vector of one letter location codes used in FOCUS PELMO,
+#' indexed by three letter acronyms.
+
+#' @docType data
+#' @export
+#' @examples
+#' print(FOCUS_PELMO_location_codes)
+FOCUS_PELMO_location_codes = c(
+ Cha = "C", Ham = "H", Jok = "J",
+ Kre = "K", Oke = "N", Pia = "P",
+ Por = "O", Sev = "S", Thi = "T")
diff --git a/R/PELMO_runs.R b/R/PELMO_runs.R
new file mode 100644
index 0000000..f599110
--- /dev/null
+++ b/R/PELMO_runs.R
@@ -0,0 +1,297 @@
+#' Set up runs for FOCUS PELMO
+#'
+#' Per default, the runs are also executed with FOCUS PELMO, and the results are processed
+#' and returned.
+#'
+#' @param runs A list of lists. Each inner lists has an element named 'psm'
+#' that holds the psm string, and elements named using three letter crop acronyms,
+#' as used in \code{\link{FOCUS_PELMO_crops}},
+#' that hold character vectors of three letter scenario acronyms
+#' as used in \code{\link{FOCUS_GW_scenarios_2012}}.
+#' @param psm_dir The directory where the psm files are located
+#' @param version The FOCUS PELMO version
+#' @param PELMO_base Where the FOCUS PELMO installation is located
+#' @param execute Should PELMO be executed directly?
+#' @param cores The number of cores to execute PELMO runs in parallel
+#' @param evaluate Should the results be returned?
+#' @param overwrite Should an existing run directories be overwritten
+#' @export
+PELMO_runs <- function(runs, psm_dir = ".", version = "5.5.3", PELMO_base = "auto",
+ execute = TRUE, cores = getOption("mc.cores", 2L),
+ evaluate = TRUE, overwrite = FALSE)
+{
+ if (PELMO_base[1] == "auto") {
+ PELMO_base = file.path(system.file(package = "PELMO.installeR"),
+ paste0("FOCUSPELMO.", gsub("\\.", "", version)))
+ }
+ PELMO_exe = list.files(PELMO_base, "^pelmo.*.exe", full.names = TRUE)
+ if (length(PELMO_exe) == 0) {
+ stop("Could not find PELMO executable. Did you run PELMO.installeR::install_PELMO()?")
+ }
+
+ run_list <- create_run_list(runs, psm_dir = psm_dir, check_psm_files = TRUE)
+
+ setup_run <- function(x) {
+ psm <- x$psm
+ crop <- x$crop
+ scenario <- x$scenario
+
+ location_code <- FOCUS_PELMO_location_codes[scenario]
+
+ run_dir <- file.path(PELMO_base, "FOCUS", PELMO_path(psm, crop, scenario))
+
+ if (dir.exists(run_dir)) {
+ if (overwrite) {
+ unlink(run_dir, recursive = TRUE)
+ } else {
+ stop("Run directory for ", crop, " in ", scenario, "\n", run_dir, "\nalready exists")
+ }
+ }
+
+ # Create the run directory
+ dir.create(run_dir, recursive = TRUE)
+
+ # Copy the psm file
+ psm_file <- file.path(psm_dir, paste0(psm, ".psm"))
+ file.copy(psm_file, run_dir)
+
+ # Copy Haude factors
+ file.copy(file.path(PELMO_base, "FOCUS", "HAUDE.DAT"), file.path(run_dir, "Haude.dat"))
+
+ # Copy scenario file
+ sze_file_upper <- paste0(location_code, "_",
+ toupper(FOCUS_PELMO_crop_sze_names[crop]), ".sze")
+ sze_file_lower <- paste0(location_code, "_",
+ FOCUS_PELMO_crop_sze_names[crop], ".sze")
+ if (file.exists(file.path(PELMO_base, "FOCUS", sze_file_lower))) {
+ sze_file <- sze_file_lower
+ } else {
+ if (file.exists(file.path(PELMO_base, "FOCUS", sze_file_upper))) {
+ sze_file <- sze_file_upper
+ } else {
+ stop("Could not find szenario file for ", crop, " in ", scenario)
+ }
+ }
+ file.copy(file.path(PELMO_base, "FOCUS", sze_file), file.path(run_dir, sze_file_lower))
+
+ # Generate PELMO input file
+ input_file <- file(file.path(run_dir, "pelmo.inp"), encoding = "latin1", open = "w+")
+ on.exit(close(input_file))
+
+ add <- function(x) cat(paste0(x, "\r\n"), file = input_file, append = TRUE)
+
+ # How many years do we calculate (26, 46 or 66)?
+ psm <- readLines(psm_file, encoding = "latin1")
+ number_of_apps_lines <- grep("number of application location", psm)
+ absolute_apps_line <- grep(location_code,
+ psm[number_of_apps_lines])
+ period <- 1 # application every year
+ if (length(absolute_apps_line) == 1) {
+ apps_root <- number_of_apps_lines[absolute_apps_line]
+ } else {
+ apps_root <- number_of_apps_lines[1]
+ }
+
+ number_of_apps <- as.integer(substr(psm[apps_root], 1, 3))
+ last_app_line <- psm[apps_root + number_of_apps]
+ last_app_year <- as.integer(gsub("^.{2,3} .. (..) .*", "\\1",
+ last_app_line))
+ if (last_app_year > 26) period <- 2
+ if (last_app_year > 46) period <- 3
+
+ n_years <- switch(as.character(period),
+ "1" = 26,
+ "2" = 46,
+ "3" = 66)
+
+ # First line with number of climate years
+ add(paste0(formatC(n_years, width = 3, flag = "0"),
+ " 01 01 31 12 Version ", substr(version, 1, 1)))
+
+ # Second line with scenario file (why did we copy it, if this line refers to the FOCUS dir...
+ add(paste0("..\\..\\..\\", sze_file_lower))
+
+ # Third line with psm file
+ add(basename(psm_file))
+
+ # Lines with climate files
+ for (year in 1:n_years) {
+ add(paste0("..\\..\\..\\", location_code, "_", formatC(year, width = 2, flag = "0"), ".cli"))
+ }
+
+ # Output control section
+ add("00000015 00.")
+ add(" PRSN TSER 000.0 1.0 00000001")
+ add(" TETD TSER 000.0 1.0 00000001")
+ add(" INFL TSER 100.0 1.0 00000001")
+ add(" RUNF TSER 000.0 1.0 00000001")
+ add(" THET TSER 000.0 1.0 00000001")
+ add(" THET TSER 030.0 1.0 00000001")
+ add(" TEMP TSER 000.0 1.0 00000001")
+ add(" TEMP TSER 030.0 1.0 00000001")
+ add(" TPAP TSER 000.0 1.0E05 00000001")
+ add(" TDKF TSER 000.0 1.0E05 00000001")
+ add(" TUPF TSER 000.0 1.0E05 00000001")
+ add(" TPST TSER 005.0 1.0E06 00000001")
+ add(" PFLX TSER 100.0 1.0E05 00000001")
+ add(" RFLX TSER 000.0 1.0E05 00000001")
+ add(" LEAC TSER 100.0 1.0E09 00000001")
+
+ # Copy pelmo executable
+ file.copy(PELMO_exe, run_dir)
+
+ # In addition to the files copied by the FOCUS PELMO GUI, we
+ # need the error file in the run directory, as we start
+ # the exe file from this directory
+ file.copy(file.path(PELMO_base, "lf90.eer"), run_dir)
+ }
+
+ lapply(run_list, setup_run)
+
+ if (execute) {
+ run_PELMO(runs, version = version, PELMO_base = PELMO_base)
+ }
+}
+
+#' Run PELMO
+#'
+#' @inheritParams PELMO_runs
+#' @importFrom parallel mclapply
+#' @export
+run_PELMO <- function(runs, version = "5.5.3", PELMO_base = "auto",
+ cores = getOption("mc.cores", 2L))
+{
+
+ if (PELMO_base[1] == "auto") {
+ PELMO_base = file.path(system.file(package = "PELMO.installeR"),
+ paste0("FOCUSPELMO.", gsub("\\.", "", version)))
+ }
+
+ pelmo_exe = list.files(PELMO_base, "^pelmo.*.exe")
+
+ # Create list of runs to traverse using mclapply
+ run_list <- create_run_list(runs, check_psm_files = FALSE)
+
+ # In order to run in parallel, we need to make a directory tree starting
+ # from the base of the PELMO installation, as pelmo401.exe seems to look
+ # for ..\..\..\summary.PLM and does not start if this is in use by another
+ # instance
+ run_exe <- function(x) {
+ psm <- x$psm
+ crop <- x$crop
+ scenario <- x$scenario
+ run_dir <- file.path(PELMO_base, "FOCUS", PELMO_path(psm, crop, scenario))
+ exe_dir <- file.path(PELMO_base, paste(sample(c(0:9, letters, LETTERS),
+ size = 8, replace = TRUE),
+ collapse = ""))
+ dir.create(exe_dir)
+
+ # Fresh PELMO base directory for every run with random name
+ run_dir_exe <- file.path(exe_dir, "FOCUS", PELMO_path(psm, crop, scenario))
+ dir.create(run_dir_exe, recursive = TRUE)
+
+ # Copy the contents of the run directory
+ run_files <- list.files(run_dir, full.names = TRUE)
+ file.copy(run_files, run_dir_exe)
+
+ # Copy FOCUS files
+ location_code <- FOCUS_PELMO_location_codes[x$scenario]
+ location_files <- list.files(file.path(PELMO_base, "FOCUS"), paste0("^", location_code),
+ full.names = TRUE)
+ focus_dir_exe <- file.path(exe_dir, "FOCUS")
+ file.copy(location_files, focus_dir_exe)
+ file.copy(file.path(PELMO_base, "FOCUS", "FOCUSCHECK.DAT"), focus_dir_exe)
+
+ # We need to go the directory to simplify calling pelmo with wine
+ setwd(run_dir_exe)
+ psm_file <- paste0(psm, ".psm")
+ message("Starting ", pelmo_exe, " with ", psm_file)
+ system(paste("wine", pelmo_exe, psm_file), ignore.stdout = TRUE)
+
+ # Copy the results to the original run directory
+ plm_files <- list.files(run_dir_exe, ".plm$", full.names = TRUE)
+ PLM_files <- list.files(run_dir_exe, ".PLM$", full.names = TRUE)
+ file.copy(c(plm_files, PLM_files), run_dir)
+
+ # Clean up
+ unlink(exe_dir, recursive = TRUE)
+ }
+
+ mclapply(run_list, run_exe, mc.cores = cores)
+}
+
+#' Create a path of run directories as the PELMO GUI does
+#'
+#' @export
+#' @importFrom utils data
+#' @param psm The psm identifier
+#' @param crop The PELMO crop acronym
+#' @param scenario The scenario
+PELMO_path <- function(psm, crop, scenario) {
+ if (crop %in% names(FOCUS_PELMO_crops)) {
+ crop <- FOCUS_PELMO_crops[crop]
+ }
+ if (!crop %in% FOCUS_PELMO_crops) stop(crop, " is not in FOCUS_PELMO_crops.")
+ psm_dir <- paste0(psm, ".run")
+ crop_dir <- paste0(gsub(" ", "_-_", crop), ".run")
+
+ # Deal with 'irrigation'. It only affects the naming of the scenario directory,
+ # but it does not appear to affect the PELMO run. This can be seen when
+ # comparing runs set up for Beans (field) and Beans (vegetable) for the Porto
+ # scenario
+ irrigation_string <- ""
+
+ # 'Irrigation' is only possible in the GUI for five scenarios
+ if (scenario %in% c("Cha", "Pia", "Por", "Sev", "Thi")) {
+ crop_acronyms <- names(FOCUS_PELMO_crops)
+ names(crop_acronyms) <- FOCUS_PELMO_crops
+ crop_acronym <- crop_acronyms[[crop]]
+ # Some crops are not 'irrigated' according to the GUI
+ if (crop_acronym %in% c("win", "fbe", "woi", "ape", "spr")) {
+ irrigation_string <- "--_-_no_-_irrigation"
+ } else {
+ irrigation_string <- "--_-_irrigated"
+ }
+ }
+
+ scenario_dir <- paste0(
+ FOCUS_GW_scenarios_2012$names[scenario], "_-_(", FOCUS_PELMO_location_codes[scenario], ")",
+ irrigation_string, ".run")
+
+ return(file.path(psm_dir, crop_dir, scenario_dir))
+}
+
+#' Create a list of runs that we can traverse
+#'
+#' @inheritParams PELMO_runs
+#' @param check_psm_files Should we check if the psm file exists
+create_run_list <- function(runs, psm_dir = ".", check_psm_files = FALSE) {
+ i <- 0
+ run_list <- list()
+ for (run in runs) {
+ psm <- run$psm
+ if (check_psm_files) {
+ psm_file <- file.path(psm_dir, paste0(psm, ".psm"))
+ if (file.access(psm_file) == -1) {
+ stop(psm_file, " is not readable")
+ }
+ }
+ crops <- setdiff(names(run), "psm")
+ for (crop in crops) {
+ crop_acronyms <- names(FOCUS_PELMO_crops)
+ names(crop_acronyms) <- FOCUS_PELMO_crops
+ if (!crop %in% crop_acronyms) {
+ if (crop %in% FOCUS_PELMO_crops) {
+ crop <- crop_acronyms[crop]
+ } else {
+ stop("Invalid crop specification ", crop)
+ }
+ }
+ for (scenario in run[[crop]]) {
+ i <- i + 1
+ run_list[[i]] <- list(psm = psm, crop = crop, scenario = scenario)
+ }
+ }
+ }
+ return(run_list)
+}
diff --git a/data/FOCUS_GW_scenarios_2012.RData b/data/FOCUS_GW_scenarios_2012.RData
deleted file mode 100644
index 4b2622e..0000000
--- a/data/FOCUS_GW_scenarios_2012.RData
+++ /dev/null
Binary files differ
diff --git a/man/FOCUS_GW_scenarios_2012.Rd b/man/FOCUS_GW_scenarios_2012.Rd
index f2417d9..a19bbe5 100644
--- a/man/FOCUS_GW_scenarios_2012.Rd
+++ b/man/FOCUS_GW_scenarios_2012.Rd
@@ -1,10 +1,16 @@
% Generated by roxygen2: do not edit by hand
% Please edit documentation in R/FOCUS_GW_scenarios_2012.R
+\docType{data}
\name{FOCUS_GW_scenarios_2012}
\alias{FOCUS_GW_scenarios_2012}
\title{A very small subset of the FOCUS Groundwater scenario defitions}
+\format{An object of class \code{list} of length 2.}
+\usage{
+FOCUS_GW_scenarios_2012
+}
\description{
-Currently, only a small subset of the soil definitions are provided.
+Currently, only scenario names with acronyms and a small subset of the soil definitions are provided. The
+soil definitions are from page 46ff. from FOCUS (2012).
}
\examples{
FOCUS_GW_scenarios_2012
@@ -14,3 +20,4 @@ FOCUS (2012) Generic guidance for Tier 1 FOCUS ground water assessments. Version
FOrum for the Co-ordination of pesticde fate models and their USe.
http://focus.jrc.ec.europa.eu/gw/docs/Generic_guidance_FOCV2_1.pdf
}
+\keyword{datasets}
diff --git a/man/FOCUS_PELMO_crop_sze_names.Rd b/man/FOCUS_PELMO_crop_sze_names.Rd
new file mode 100644
index 0000000..180c011
--- /dev/null
+++ b/man/FOCUS_PELMO_crop_sze_names.Rd
@@ -0,0 +1,20 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/FOCUS_PELMO_data.R
+\docType{data}
+\name{FOCUS_PELMO_crop_sze_names}
+\alias{FOCUS_PELMO_crop_sze_names}
+\title{FOCUS PELMO crop acronyms used for naming sceneario files}
+\format{An object of class \code{character} of length 25.}
+\usage{
+FOCUS_PELMO_crop_sze_names
+}
+\description{
+A named character vector with the crop acronyms used in FOCUS PELMO 5.5.3
+for naming the .sze files located in the FOCUS directory. The crop acronyms
+in the file names are sometimes capitalized, sometimes not. The scenario
+files used for Beans (field) and Beans (vegetable) are the same.
+}
+\examples{
+print(FOCUS_PELMO_crop_sze_names)
+}
+\keyword{datasets}
diff --git a/man/FOCUS_PELMO_crops.Rd b/man/FOCUS_PELMO_crops.Rd
new file mode 100644
index 0000000..f6a41b4
--- /dev/null
+++ b/man/FOCUS_PELMO_crops.Rd
@@ -0,0 +1,21 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/FOCUS_PELMO_data.R
+\docType{data}
+\name{FOCUS_PELMO_crops}
+\alias{FOCUS_PELMO_crops}
+\title{FOCUS PELMO crop names}
+\format{An object of class \code{character} of length 25.}
+\usage{
+FOCUS_PELMO_crops
+}
+\description{
+A named character vector with the crop names used in the PELMO 5.5.3 GUI.
+For the names, three letter codes were constructed by generally taking the
+first three letters in lower case. Only when there is an expression in
+parentheses, the first letter of this expression becomes the first letter
+in the three letter code, i.e. 'Peas (animals)' has the code \code{ape}.
+}
+\examples{
+print(FOCUS_PELMO_crops)
+}
+\keyword{datasets}
diff --git a/man/FOCUS_PELMO_location_codes.Rd b/man/FOCUS_PELMO_location_codes.Rd
new file mode 100644
index 0000000..961a840
--- /dev/null
+++ b/man/FOCUS_PELMO_location_codes.Rd
@@ -0,0 +1,18 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/FOCUS_PELMO_data.R
+\docType{data}
+\name{FOCUS_PELMO_location_codes}
+\alias{FOCUS_PELMO_location_codes}
+\title{Location codes in FOCUS PELMO}
+\format{An object of class \code{character} of length 9.}
+\usage{
+FOCUS_PELMO_location_codes
+}
+\description{
+A named character vector of one letter location codes used in FOCUS PELMO,
+indexed by three letter acronyms.
+}
+\examples{
+print(FOCUS_PELMO_location_codes)
+}
+\keyword{datasets}
diff --git a/man/PELMO_path.Rd b/man/PELMO_path.Rd
new file mode 100644
index 0000000..e8ca50e
--- /dev/null
+++ b/man/PELMO_path.Rd
@@ -0,0 +1,18 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/PELMO_runs.R
+\name{PELMO_path}
+\alias{PELMO_path}
+\title{Create a path of run directories as the PELMO GUI does}
+\usage{
+PELMO_path(psm, crop, scenario)
+}
+\arguments{
+\item{psm}{The psm identifier}
+
+\item{crop}{The PELMO crop acronym}
+
+\item{scenario}{The scenario}
+}
+\description{
+Create a path of run directories as the PELMO GUI does
+}
diff --git a/man/PELMO_runs.Rd b/man/PELMO_runs.Rd
new file mode 100644
index 0000000..71fe6ef
--- /dev/null
+++ b/man/PELMO_runs.Rd
@@ -0,0 +1,35 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/PELMO_runs.R
+\name{PELMO_runs}
+\alias{PELMO_runs}
+\title{Set up runs for FOCUS PELMO}
+\usage{
+PELMO_runs(runs, psm_dir = ".", version = "5.5.3", PELMO_base = "auto",
+ execute = TRUE, cores = getOption("mc.cores", 2L), evaluate = TRUE,
+ overwrite = FALSE)
+}
+\arguments{
+\item{runs}{A list of lists. Each inner lists has an element named 'psm'
+that holds the psm string, and elements named using three letter crop acronyms,
+as used in \code{\link{FOCUS_PELMO_crops}},
+that hold character vectors of three letter scenario acronyms
+as used in \code{\link{FOCUS_GW_scenarios_2012}}.}
+
+\item{psm_dir}{The directory where the psm files are located}
+
+\item{version}{The FOCUS PELMO version}
+
+\item{PELMO_base}{Where the FOCUS PELMO installation is located}
+
+\item{execute}{Should PELMO be executed directly?}
+
+\item{cores}{The number of cores to execute PELMO runs in parallel}
+
+\item{evaluate}{Should the results be returned?}
+
+\item{overwrite}{Should an existing run directories be overwritten}
+}
+\description{
+Per default, the runs are also executed with FOCUS PELMO, and the results are processed
+and returned.
+}
diff --git a/man/create_run_list.Rd b/man/create_run_list.Rd
new file mode 100644
index 0000000..3151165
--- /dev/null
+++ b/man/create_run_list.Rd
@@ -0,0 +1,22 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/PELMO_runs.R
+\name{create_run_list}
+\alias{create_run_list}
+\title{Create a list of runs that we can traverse}
+\usage{
+create_run_list(runs, psm_dir = ".", check_psm_files = FALSE)
+}
+\arguments{
+\item{runs}{A list of lists. Each inner lists has an element named 'psm'
+that holds the psm string, and elements named using three letter crop acronyms,
+as used in \code{\link{FOCUS_PELMO_crops}},
+that hold character vectors of three letter scenario acronyms
+as used in \code{\link{FOCUS_GW_scenarios_2012}}.}
+
+\item{psm_dir}{The directory where the psm files are located}
+
+\item{check_psm_files}{Should we check if the psm file exists}
+}
+\description{
+Create a list of runs that we can traverse
+}
diff --git a/man/run_PELMO.Rd b/man/run_PELMO.Rd
new file mode 100644
index 0000000..a286c5c
--- /dev/null
+++ b/man/run_PELMO.Rd
@@ -0,0 +1,27 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/PELMO_runs.R
+\name{run_PELMO}
+\alias{run_PELMO}
+\title{Run PELMO}
+\usage{
+run_PELMO(runs, psm_dir = ".", version = "5.5.3", PELMO_base = "auto",
+ cores = getOption("mc.cores", 2L))
+}
+\arguments{
+\item{runs}{A list of lists. Each inner lists has an element named 'psm'
+that holds the psm string, and elements named using three letter crop acronyms,
+as used in \code{\link{FOCUS_PELMO_crops}},
+that hold character vectors of three letter scenario acronyms
+as used in \code{\link{FOCUS_GW_scenarios_2012}}.}
+
+\item{psm_dir}{The directory where the psm files are located}
+
+\item{version}{The FOCUS PELMO version}
+
+\item{PELMO_base}{Where the FOCUS PELMO installation is located}
+
+\item{cores}{The number of cores to execute PELMO runs in parallel}
+}
+\description{
+Run PELMO
+}
diff --git a/tests/testthat/test_PELMO.R b/tests/testthat/test_PELMO.R
new file mode 100644
index 0000000..7b7e2b6
--- /dev/null
+++ b/tests/testthat/test_PELMO.R
@@ -0,0 +1,104 @@
+library(testthat)
+library(pfm)
+context("Create PELMO runs from psm files and execute them")
+PELMO_base <- system.file("FOCUSPELMO.553", package = "PELMO.installeR")
+
+test_archive <- system.file("testdata/FOCUS_PELMO.tar.bz2", package = "pfm")
+test_dir <- tempdir()
+untar(test_archive, exdir = test_dir, compressed = "bzip2")
+
+runs <- list(
+ list(
+ psm = "Pesticide_D",
+ fbe = c("Por"),
+ vbe = c("Por")),
+ list(
+ psm = "Pesticide_D_1_day_pre_em_every_third_year",
+ pot = c("Cha", "Ham")),
+ list(
+ psm = "Pesticide_D_1_May_every_other_year_mets",
+ mai = c("Cha")))
+
+
+test_that("PELMO paths are correctly created", {
+ psm_paths = c(
+ PELMO_path(runs[[1]]$psm, "fbe", "Por"),
+ PELMO_path(runs[[2]]$psm, "pot", "Ham"),
+ PELMO_path(runs[[3]]$psm, "mai", "Cha"))
+
+ # Check for psm files and put them into PELMO_base
+ psm_new_locations <- character(0)
+ for (i in seq_along(psm_paths)) {
+ psm_file <- file.path(test_dir, psm_paths[i], paste0(runs[[i]]$psm, ".psm"))
+ expect_true(file.exists(psm_file))
+ psm_new_location <- file.path(PELMO_base, basename(psm_file))
+ psm_new_locations[i] <- psm_new_location
+ file.copy(psm_file, psm_new_location)
+ }
+})
+
+test_that("PELMO runs are correctly set up", {
+
+ # Prepare runs in analogy to the test archive
+ PELMO_runs(runs, psm_dir = PELMO_base, execute = FALSE, overwrite = TRUE)
+
+ # Check that input files are correctly generated in the right location
+ for (run in runs) {
+ psm <- run$psm
+ # message(psm)
+ crops <- setdiff(names(run), "psm")
+ for (crop in crops) {
+ # message(crop)
+ for (scenario in run[[crop]]) {
+ # message(scenario)
+ pp <- PELMO_path(psm, crop, scenario)
+
+ input_new <- readLines(file.path(PELMO_base, "FOCUS", pp, "pelmo.inp"))
+ input_test <- readLines(file.path(test_dir, pp, "pelmo.inp"))
+
+ # Check if the input files are correctly reproduced
+ expect_identical(input_new, input_test)
+ }
+ }
+ }
+})
+
+test_that("PELMO runs can be run and give the expected result files", {
+ run_PELMO(runs, cores = 5)
+
+ plm_files <- c("CHEM.PLM", "ECHO.PLM",
+ "KONZCHEM.PLM", "KONZC_A1", "KONZC_B1",
+ "PLNTPEST.plm", "PLOT.PLM", "WASSER.PLM")
+
+ # Check that if output is the same as in the test archive
+ for (run in runs) {
+ psm <- run$psm
+ crops <- setdiff(names(run), "psm")
+ for (crop in crops) {
+ # message(crop)
+ for (scenario in run[[crop]]) {
+ # message(scenario)
+ pp <- PELMO_path(psm, crop, scenario)
+
+ for (plm in plm_files) {
+ if (file.exists(file.path(test_dir, pp, plm))) {
+ new <- readLines(file.path(PELMO_base, "FOCUS", pp, plm))
+ test <- readLines(file.path(test_dir, pp, plm))
+
+ # Check if the ouput files are correctly reproduced
+ expect_identical(new, test)
+ }
+ }
+ }
+ }
+ }
+})
+
+test_that("PELMO runs are correctly evaluated", {
+ evaluate_PELMO(runs, psm_dir = PELMO_base)
+
+
+})
+
+# Clean up
+unlink(psm_new_locations)
diff --git a/tests/testthat/test_TOXSWA_cwa.R b/tests/testthat/test_TOXSWA.R
index 7c9a73c..7c9a73c 100644
--- a/tests/testthat/test_TOXSWA_cwa.R
+++ b/tests/testthat/test_TOXSWA.R

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