#' Create a time series of decline data #' #' @param x When numeric, this is the half-life to be used for an exponential #' decline. When a character string specifying a parent decline model is given #' e.g. \code{FOMC}, \code{parms} must contain the corresponding parameters. #' If x is an \code{\link{mkinfit}} object, the decline is calculated from this #' object. #' @param ini The initial amount. If x is an \code{\link{mkinfit}} object, and #' ini is 'model', the fitted initial concentrations are used. Otherwise, ini #' must be numeric. If it has length one, it is used for the parent and #' initial values of metabolites are zero, otherwise, it must give values for #' all observed variables. #' @param t_end End of the time series #' @param res Resolution of the time series #' @param ... Further arguments passed to methods #' @return An object of class \code{one_box}, inheriting from \code{\link{ts}}. #' @importFrom stats filter frequency time ts #' @export #' @examples #' # Only use a half-life #' pred_0 <- one_box(10) #' plot(pred_0) #' #' # Use a fitted mkinfit model #' require(mkin) #' fit <- mkinfit("FOMC", FOCUS_2006_C, quiet = TRUE) #' pred_1 <- one_box(fit) #' plot(pred_1) #' #' # Use a model with more than one observed variable #' m_2 <- mkinmod(parent = mkinsub("SFO", "m1"), m1 = mkinsub("SFO")) #' fit_2 <- mkinfit(m_2, FOCUS_2006_D, quiet = TRUE) #' pred_2 <- one_box(fit_2, ini = "model") #' plot(pred_2) one_box <- function(x, ini, ..., t_end = 100, res = 0.01) { UseMethod("one_box") } #' @rdname one_box #' @export one_box.numeric <- function(x, ini = 1, ..., t_end = 100, res = 0.01) { half_life = x k = log(2)/half_life t_out <- seq(0, t_end, by = res) raw <- matrix(ini * exp( - k * t_out), ncol = 1) dimnames(raw) <- list(NULL, "parent") result <- ts(raw, 0, t_end, frequency = 1/res) class(result) <- c("one_box", "ts") return(result) } #' @rdname one_box #' @param parms A named numeric vector containing the model parameters #' @export one_box.character <- function(x, ini = 1, parms, ..., t_end = 100, res = 0.01) { parent_models_available = c("SFO", "FOMC", "DFOP", "HS", "SFORB", "IORE") if (length(x) == 1 & x %in% parent_models_available) { m <- mkinmod(parent = mkinsub(x)) } else { stop("If you specify the decline model using a character string, ", "x has to be one of\n ", paste(parent_models_available, collapse = ", ")) } if (!setequal(names(parms), m$par)) { stop("Please supply the parameters\n", paste(m$par, collapse = ", ")) } t_out <- seq(0, t_end, by = res) pred <- mkinpredict(m, odeparms = parms, odeini = c(parent = ini), outtimes = t_out, solution_type = "analytical")[, -1, drop = FALSE] result <- ts(pred, 0, t_end, frequency = 1/res) class(result) <- c("one_box", "ts") return(result) } #' @rdname one_box #' @importFrom mkin mkinpredict #' @export one_box.mkinfit <- function(x, ini = "model", ..., t_end = 100, res = 0.01) { fit <- x if (ini[1] == "model") { odeini = x$bparms.state } else { if (!is.numeric(ini[1])) stop ("Argument ini can only be 'model' or numeric") if (length(ini) == 1) odeini <- c(ini[1], rep(0, length(fit$mkinmod$spec) - 1)) else odeini = ini names(odeini) <- names(fit$mkinmod$spec) } t_out = seq(0, t_end, by = res) if (length(fit$mkinmod$spec) == 1) solution_type = "analytical" else solution_type = "deSolve" tmp <- mkinpredict(fit$mkinmod, odeparms = fit$bparms.ode, odeini = odeini, outtimes = t_out, solution_type = solution_type)[, -1, drop = FALSE] result <- ts(tmp, 0, t_end, frequency = 1/res) class(result) <- c("one_box", "ts") return(result) } #' Plot time series of decline data #' #' @param x The object of type \code{\link{one_box}} to be plotted #' @param xlim Limits for the x axis #' @param ylim Limits for the y axis #' @param xlab Label for the x axis #' @param ylab Label for the y axis #' @param max_twa If a numeric value is given, the maximum time weighted #' average concentration(s) is/are shown in the graph. #' @param max_twa_var Variable for which the maximum time weighted average should #' be shown if max_twa is not NULL. #' @param ... Further arguments passed to methods #' @importFrom stats plot.ts #' @seealso \code{\link{sawtooth}} #' @export #' @examples #' dfop_pred <- one_box("DFOP", parms = c(k1 = 0.2, k2 = 0.02, g = 0.7)) #' plot(dfop_pred) #' plot(sawtooth(dfop_pred, 3, 7), max_twa = 21) #' #' # Use a fitted mkinfit model #' m_2 <- mkinmod(parent = mkinsub("SFO", "m1"), m1 = mkinsub("SFO")) #' fit_2 <- mkinfit(m_2, FOCUS_2006_D, quiet = TRUE) #' pred_2 <- one_box(fit_2, ini = 1) #' pred_2_saw <- sawtooth(pred_2, 2, 7) #' plot(pred_2_saw, max_twa = 21, max_twa_var = "m1") plot.one_box <- function(x, xlim = range(time(x)), ylim = c(0, max(x)), xlab = "Time", ylab = "Residue", max_twa = NULL, max_twa_var = dimnames(x)[[2]][1], ...) { obs_vars <- dimnames(x)[[2]] plot.ts(x, plot.type = "single", xlab = xlab, ylab = ylab, lty = 1:length(obs_vars), col = 1:length(obs_vars), las = 1, xlim = xlim, ylim = ylim) if (!is.null(max_twa)) { x_twa <- max_twa(x, window = max_twa) value <- x_twa$max[max_twa_var] rect(x_twa$window_start[max_twa_var], 0, x_twa$window_end[max_twa_var], value, col = "grey") text(x_twa$window_end[max_twa_var], value, paste("Maximum:", signif(value, 3)), pos = 4) # Plot a second time to cover the grey rectangle matlines(time(x), as.matrix(x), lty = 1:length(obs_vars), col = 1:length(obs_vars)) } } #' Create decline time series for multiple applications #' #' If the application pattern is specified in \code{applications}, #' \code{n} and \code{i} are disregarded. #' @param x A \code{\link{one_box}} object #' @param n The number of applications. If \code{applications} is specified, \code{n} is ignored #' @param i The interval between applications. If \code{applications} is specified, \code{i} #' is ignored #' @param applications A data frame holding the application times in the first column and #' the corresponding amounts applied in the second column. #' @export #' @examples #' applications = data.frame(time = seq(0, 14, by = 7), amount = c(1, 2, 3)) #' pred <- one_box(10) #' plot(sawtooth(pred, applications = applications)) #' #' m_2 <- mkinmod(parent = mkinsub("SFO", "m1"), m1 = mkinsub("SFO")) #' fit_2 <- mkinfit(m_2, FOCUS_2006_D, quiet = TRUE) #' pred_2 <- one_box(fit_2, ini = 1) #' pred_2_saw <- sawtooth(pred_2, 2, 7) #' plot(pred_2_saw, max_twa = 21, max_twa_var = "m1") #' #' max_twa(pred_2_saw) sawtooth <- function(x, n = 1, i = 365, applications = data.frame(time = seq(0, (n - 1) * i, length.out = n), amount = 1)) { n_obs = ncol(as.matrix(x)) t_end = max(time(x)) freq = frequency(x) empty <- ts(matrix(0, nrow = t_end * freq, ncol = n_obs), 0, t_end, freq) result <- empty for (i_app in 1:nrow(applications)) { t_app <- applications[i_app, "time"] amount_app <- applications[i_app, "amount"] if (t_app == 0) { result <- result + x * amount_app } else { lag_phase <- as.matrix(empty)[1:(t_app * freq), , drop = FALSE] app_phase <- amount_app * as.matrix(x)[1:((t_end - t_app) * freq + 1), , drop = FALSE] app_ts <- ts(rbind(lag_phase, app_phase), 0, t_end, frequency = freq) result <- result + app_ts } } class(result) = c("one_box", "ts") dimnames(result) <- dimnames(x) return(result) } #' Calculate a time weighted average concentration #' #' The moving average is built only using the values in the past, so #' the earliest possible time for the maximum in the time series returned #' is after one window has passed. #' #' @param x An object of type \code{\link{one_box}} #' @param window The size of the moving window #' @seealso \code{\link{max_twa}} #' @importFrom stats start end #' @export #' @examples #' pred <- sawtooth(one_box(10), #' applications = data.frame(time = c(0, 7), amount = c(1, 1))) #' max_twa(pred) twa <- function(x, window = 21) UseMethod("twa") #' @rdname twa #' @export twa.one_box <- function(x, window = 21) { length_ts <- end(x) - start(x) if (window >= length_ts[1]) { stop("The window must be smaller than the length of the time series") } resolution = 1/frequency(x) n_filter = window/resolution result = filter(x, rep(1/n_filter, n_filter), method = "convolution", sides = 1) class(result) = c("one_box", "ts") dimnames(result) <- dimnames(x) return(result) } #' The maximum time weighted average concentration for a moving window #' #' If you generate your time series using \code{\link{sawtooth}}, #' you need to make sure that the length of the time series allows #' for finding the maximum. It is therefore recommended to check this using #' \code{\link{plot.one_box}} using the window size for the argument #' \code{max_twa}. #' #' The method working directly on fitted \code{\link{mkinfit}} objects uses the #' equations given in the PEC soil section of the FOCUS guidance and is restricted #' SFO, FOMC and DFOP models and to the parent compound #' @references FOCUS (2006) \dQuote{Guidance Document on Estimating Persistence and #' Degradation Kinetics from Environmental Fate Studies on Pesticides in EU #' Registration} Report of the FOCUS Work Group on Degradation Kinetics, #' EC Document Reference Sanco/10058/2005 version 2.0, 434 pp, #' \url{http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics} #' @seealso \code{\link{twa}} #' @inheritParams twa #' @export #' @examples #' pred <- sawtooth(one_box(10), #' applications = data.frame(time = c(0, 7), amount = c(1, 1))) #' max_twa(pred) #' pred_FOMC <- mkinfit("FOMC", FOCUS_2006_C, quiet = TRUE) #' max_twa(pred_FOMC) max_twa <- function(x, window = 21) UseMethod("max_twa") #' @export max_twa.mkinfit <- function(x, window = 21) { fit <- x parms.all <- c(fit$bparms.optim, fit$bparms.fixed) obs_vars <- fit$obs_vars if (length(obs_vars) > 1) { warning("Calculation of maximum time weighted average concentrations is", "currently only implemented for the parent compound using", "analytical solutions") } obs_var <- obs_vars[1] spec = fit$mkinmod$spec type = spec[[1]]$type M0 <- parms.all[paste0(obs_var, "_0")] if (type == "SFO") { k_name <- paste0("k_", obs_var) if (fit$mkinmod$use_of_ff == "min") { k_name <- paste0(k_name, "_sink") } k <- parms.all[k_name] twafunc <- function(t) { M0 * (1 - exp(- k * t)) / (k * t) } } if (type == "FOMC") { alpha <- parms.all["alpha"] beta <- parms.all["beta"] twafunc <- function(t) { M0 * (beta)/(t * (1 - alpha)) * ((t/beta + 1)^(1 - alpha) - 1) } } if (type == "DFOP") { k1 <- parms.all["k1"] k2 <- parms.all["k2"] g <- parms.all["g"] twafunc <- function(t) { M0/t * ((g/k1) * (1 - exp(- k1 * t)) + ((1 - g)/k2) * (1 - exp(- k2 * t))) } } if (type %in% c("HS", "IORE", "SFORB")) { stop("Calculation of maximum time weighted average concentrations is currently ", "not implemented for the ", type, " model.") } res <- twafunc(t = window) names(res) <- window return(res) } #' @export max_twa.one_box <- function(x, window = 21) { freq = frequency(x) twa_ts <- twa(x, window = window) window_end <- apply(twa_ts, 2, which.max) / freq result <- list() result$max <- apply(twa_ts, 2, max, na.rm = TRUE) result$window_start <- window_end - window result$window_end <- window_end return(result) }