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-# Copyright (C) 2016 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/>
-
-twa <- 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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