#' 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 #' @return A data frame containing the output times and the concentrations #' assuming initial concentrations of 1 for the parent and zero for #' metabolites, if any. #' @export #' @author Johannes Ranke #' @examples #' # Simple example of an SFO decline curve #' sfo_out <- pfm_degradation("SFO", DT50 = 10) #' head(sfo_out) #' #' # Fictive example with a metabolite where we first generate an SFO-SFO model #' sfo_sfo <- mkinmod( #' parent = mkinsub("SFO", to = "metabolite"), #' metabolite = mkinsub("SFO")) #' #' sfo_sfo_out <- pfm_degradation(sfo_sfo, #' parms = c(k_parent = 0.1, f_parent_to_metabolite = 0.5, k_metabolite = 0.02)) #' #' plot( #' sfo_sfo_out[, "time"], #' sfo_sfo_out[, "parent"], type = "l", #' xlab = "Time", ylab = "Relative concentration", #' xlim = c(0, 100)) #' lines( #' sfo_sfo_out[, "time"], #' sfo_sfo_out[, "metabolite"], lty = 2) #' pfm_degradation <- function(model = "SFO", DT50 = 1000, parms = c(k_parent = log(2)/DT50), years = 1, step_days = 1, times = seq(0, years * 365, by = step_days)) { if (!inherits(model, "mkinmod")) { if (model[1] %in% c("SFO", "FOMC", "DFOP", "HS", "IORE")) { model <- mkinmod(parent = list(type = model)) } else { stop("Please specify the model with a suitable name or an mkinmod object") } } 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) }