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# Copyright (C) 2016,2017 Johannes Ranke
# Contact: jranke@uni-bremen.de
# This file is part of the R package mkin
# mkin 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/>
max_twa_parent <- function(fit, windows) {
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(windows)
names(res) <- windows
return(res)
}
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