diff options
Diffstat (limited to 'R')
| -rw-r--r-- | R/PEC_sw_focus.R | 31 | ||||
| -rw-r--r-- | R/PELMO_runs.R | 2 |
2 files changed, 25 insertions, 8 deletions
diff --git a/R/PEC_sw_focus.R b/R/PEC_sw_focus.R index 21ed514..c614593 100644 --- a/R/PEC_sw_focus.R +++ b/R/PEC_sw_focus.R @@ -15,19 +15,24 @@ #' http://esdac.jrc.ec.europa.eu/projects/stepsonetwo #' @note The formulas for input to the waterbody via runoff/drainage of the #' parent and subsequent formation of the metabolite in water is not -#' documented in the model description coming with the calculator -#' @note Step 2 is not implemented +#' documented in the model description coming with the calculator. As one would +#' expecte, this additional input appears to be (as we get the same results) +#' calculated by multiplying the application rate with the molar weight +#' correction and the formation fraction in water/sediment systems. +#' @note Step 2 is not implemented. #' @export -#' @param parent A list containing substance specific parameters +#' @param parent A list containing substance specific parameters, e.g. +#' conveniently generated by \code{\link{chent_focus_sw}}. #' @param rate The application rate in g/ha. Overriden when #' applications are given explicitly #' @param n The number of applications #' @param i The application interval -#' @param met A list containing metabolite specific parameters. If not NULL, +#' @param met A list containing metabolite specific parameters. e.g. +#' conveniently generated by \code{\link{chent_focus_sw}}. If not NULL, #' the PEC is calculated for this compound, not the parent. #' @param f_drift The fraction of the application rate reaching the waterbody #' via drift. If NA, this is derived from the scenario name and the number -#' of applications via the drift data defined by the +#' of applications via the drift data defined by the #' \code{\link{FOCUS_Step_12_scenarios}} #' @param f_rd The fraction of the amount applied reaching the waterbody via #' runoff/drainage. At Step 1, it is assumed to be 10%, be it the @@ -138,8 +143,20 @@ PEC_sw_focus <- function(parent, rate, n = 1, i = NA, PEC[as.character(t_out[-1]), "PECsed"] = PEC_sed_0_part * exp( - k_ws * t_out[-1]) # TWA concentrations - PEC["1", "TWAECsw"] = (PEC_sw_0 + PEC["1", "PECsw"]) / 2 - PEC["1", "TWAECsed"] = (PEC_sed_0 + PEC["1", "PECsed"]) / 2 + PEC_sw_1 = PEC["1", "PECsw"] + PEC_sed_1 = PEC["1", "PECsed"] + TWAEC_sw_1 = (PEC_sw_0 + PEC_sw_1) / 2 + TWAEC_sed_1 = (PEC_sed_0 + PEC_sed_1) / 2 + + TWAEC_after = function(TWAEC_1, PEC_1, t) { + (TWAEC_1 + PEC_1 * (1 - exp(- k_ws * (t - 1))) / k_ws) / t + } + + PEC["1", "TWAECsw"] = TWAEC_sw_1 + PEC["1", "TWAECsed"] = TWAEC_sed_1 + + PEC[as.character(t_out[-1]), "TWAECsw"] = TWAEC_after(TWAEC_sw_1, PEC_sw_1, t_out[-1]) + PEC[as.character(t_out[-1]), "TWAECsed"] = TWAEC_after(TWAEC_sed_1, PEC_sed_1, t_out[-1]) # Check if PEC_sw_max is above water solubility PEC_sw_max = max(PEC[, "PECsw"]) diff --git a/R/PELMO_runs.R b/R/PELMO_runs.R index b152b4d..c0d1266 100644 --- a/R/PELMO_runs.R +++ b/R/PELMO_runs.R @@ -26,7 +26,7 @@ #' @param cores The number of cores to execute PELMO runs in parallel #' @param evaluate Should the results be returned? #' @param overwrite Should existing run directories be overwritten? -#' @references PELMO.installeR \url{https://jranke.github.io/PELMO.installeR} +#' @references PELMO.installeR \url{https://pkgdown.jrwb.de/PELMO.installeR} #' #' Wine \url{https://winehq.org} #' |