diff options
58 files changed, 4938 insertions, 3550 deletions
diff --git a/.travis.yml b/.travis.yml index 282f1302..6c03b451 100644 --- a/.travis.yml +++ b/.travis.yml @@ -11,8 +11,6 @@ addons: cache: packages repos: CRAN: https://cloud.r-project.org -r_github_packages: - - saemixdevelopment/saemixextension@master script: - R CMD build . - R CMD check --no-tests mkin_*.tar.gz diff --git a/DESCRIPTION b/DESCRIPTION index dd57aefa..15871070 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,7 +1,7 @@ Package: mkin Type: Package Title: Kinetic Evaluation of Chemical Degradation Data -Version: 1.0.1 +Version: 1.0.1.9000 Date: 2021-02-06 Authors@R: c( person("Johannes", "Ranke", role = c("aut", "cre", "cph"), @@ -19,9 +19,10 @@ Description: Calculation routines based on the FOCUS Kinetics Report (2006, particular purpose. Depends: R (>= 2.15.1), parallel Imports: stats, graphics, methods, deSolve, R6, inline (>= 0.3.17), numDeriv, - lmtest, pkgbuild, nlme (>= 3.1-151), purrr + lmtest, pkgbuild, nlme (>= 3.1-151), purrr, saemix (>= 3.1.9000) Suggests: knitr, rbenchmark, tikzDevice, testthat, rmarkdown, covr, vdiffr, benchmarkme, tibble, stats4 +Remotes: github::saemixdevelopment/saemixextension License: GPL LazyLoad: yes LazyData: yes @@ -30,11 +30,15 @@ S3method(print,mkinmod) S3method(print,mmkin) S3method(print,nafta) S3method(print,nlme.mmkin) +S3method(print,saem.mmkin) S3method(print,summary.mkinfit) S3method(print,summary.nlme.mmkin) +S3method(print,summary.saem.mmkin) S3method(residuals,mkinfit) +S3method(saem,mmkin) S3method(summary,mkinfit) S3method(summary,nlme.mmkin) +S3method(summary,saem.mmkin) S3method(update,mkinfit) S3method(update,mmkin) S3method(update,nlme.mmkin) @@ -86,6 +90,9 @@ export(parms) export(plot_err) export(plot_res) export(plot_sep) +export(saem) +export(saemix_data) +export(saemix_model) export(sigma_twocomp) export(transform_odeparms) import(deSolve) @@ -126,5 +133,6 @@ importFrom(stats,residuals) importFrom(stats,rnorm) importFrom(stats,shapiro.test) importFrom(stats,update) +importFrom(stats,vcov) importFrom(utils,getFromNamespace) importFrom(utils,write.table) @@ -1,3 +1,13 @@ +# mkin 1.0.1.9000 + +- Switch to a versioning scheme where the fourth version component indicates development versions + +- Reintroduce the interface to the current development version of saemix, in particular: + +- 'saemix_model' and 'saemix_data': Helper functions to set up nonlinear mixed-effects models for mmkin row objects + +- 'saem': generic function to fit saemix models using 'saemix_model' and 'saemix_data', with a generator 'saem.mmkin', summary and plot methods + # mkin 1.0.1 - 'confint.mmkin', 'nlme.mmkin', 'transform_odeparms': Fix example code in dontrun sections that failed with current defaults diff --git a/R/endpoints.R b/R/endpoints.R index b5872e68..f1f47581 100644 --- a/R/endpoints.R +++ b/R/endpoints.R @@ -10,8 +10,8 @@ #' Additional DT50 values are calculated from the FOMC DT90 and k1 and k2 from #' HS and DFOP, as well as from Eigenvalues b1 and b2 of any SFORB models #' -#' @param fit An object of class [mkinfit] or [nlme.mmkin] -#' or another object that has list components +#' @param fit An object of class [mkinfit], [nlme.mmkin] or +#' [saem.mmkin]. Or another object that has list components #' mkinmod containing an [mkinmod] degradation model, and two numeric vectors, #' bparms.optim and bparms.fixed, that contain parameter values #' for that model. @@ -20,8 +20,8 @@ #' and, if applicable, a vector of formation fractions named ff #' and, if the SFORB model was in use, a vector of eigenvalues #' of these SFORB models, equivalent to DFOP rate constants -#' @note The function is used internally by [summary.mkinfit] -#' and [summary.nlme.mmkin] +#' @note The function is used internally by [summary.mkinfit], +#' [summary.nlme.mmkin] and [summary.saem.mmkin]. #' @author Johannes Ranke #' @examples #' diff --git a/R/plot.mixed.mmkin.R b/R/plot.mixed.mmkin.R index 5a0b7412..1674d855 100644 --- a/R/plot.mixed.mmkin.R +++ b/R/plot.mixed.mmkin.R @@ -2,7 +2,7 @@ utils::globalVariables("ds") #' Plot predictions from a fitted nonlinear mixed model obtained via an mmkin row object #' -#' @param x An object of class [mixed.mmkin], [nlme.mmkin] +#' @param x An object of class [mixed.mmkin], [saem.mmkin] or [nlme.mmkin] #' @param i A numeric index to select datasets for which to plot the individual predictions, #' in case plots get too large #' @inheritParams plot.mkinfit @@ -39,6 +39,15 @@ utils::globalVariables("ds") #' f_nlme <- nlme(f, control = list(pnlsMaxIter = 120, tolerance = 1e-3)) #' plot(f_nlme) #' +#' f_saem <- saem(f, transformations = "saemix") +#' plot(f_saem) +#' +#' # We can overlay the two variants if we generate predictions +#' pred_nlme <- mkinpredict(dfop_sfo, +#' f_nlme$bparms.optim[-1], +#' c(parent = f_nlme$bparms.optim[[1]], A1 = 0), +#' seq(0, 180, by = 0.2)) +#' plot(f_saem, pred_over = list(nlme = pred_nlme)) #' } #' @export plot.mixed.mmkin <- function(x, @@ -82,6 +91,18 @@ plot.mixed.mmkin <- function(x, type = ifelse(standardized, "pearson", "response")) } + if (inherits(x, "saem.mmkin")) { + if (x$transformations == "saemix") backtransform = FALSE + degparms_i <- saemix::psi(x$so) + rownames(degparms_i) <- ds_names + degparms_i_names <- setdiff(x$so@results@name.fixed, names(fit_1$errparms)) + colnames(degparms_i) <- degparms_i_names + residual_type = ifelse(standardized, "standardized", "residual") + residuals <- x$data[[residual_type]] + degparms_pop <- x$so@results@fixed.effects + names(degparms_pop) <- degparms_i_names + } + degparms_fixed <- fit_1$fixed$value names(degparms_fixed) <- rownames(fit_1$fixed) degparms_all <- cbind(as.matrix(degparms_i), diff --git a/R/saem.R b/R/saem.R new file mode 100644 index 00000000..fd2a77b4 --- /dev/null +++ b/R/saem.R @@ -0,0 +1,512 @@ +utils::globalVariables(c("predicted", "std")) + +#' Fit nonlinear mixed models with SAEM +#' +#' This function uses [saemix::saemix()] as a backend for fitting nonlinear mixed +#' effects models created from [mmkin] row objects using the Stochastic Approximation +#' Expectation Maximisation algorithm (SAEM). +#' +#' An mmkin row object is essentially a list of mkinfit objects that have been +#' obtained by fitting the same model to a list of datasets using [mkinfit]. +#' +#' Starting values for the fixed effects (population mean parameters, argument +#' psi0 of [saemix::saemixModel()] are the mean values of the parameters found +#' using [mmkin]. +#' +#' @param object An [mmkin] row object containing several fits of the same +#' [mkinmod] model to different datasets +#' @param verbose Should we print information about created objects of +#' type [saemix::SaemixModel] and [saemix::SaemixData]? +#' @param transformations Per default, all parameter transformations are done +#' in mkin. If this argument is set to 'saemix', parameter transformations +#' are done in 'saemix' for the supported cases. Currently this is only +#' supported in cases where the initial concentration of the parent is not fixed, +#' SFO or DFOP is used for the parent and there is either no metabolite or one. +#' @param degparms_start Parameter values given as a named numeric vector will +#' be used to override the starting values obtained from the 'mmkin' object. +#' @param solution_type Possibility to specify the solution type in case the +#' automatic choice is not desired +#' @param quiet Should we suppress the messages saemix prints at the beginning +#' and the end of the optimisation process? +#' @param control Passed to [saemix::saemix] +#' @param \dots Further parameters passed to [saemix::saemixModel]. +#' @return An S3 object of class 'saem.mmkin', containing the fitted +#' [saemix::SaemixObject] as a list component named 'so'. The +#' object also inherits from 'mixed.mmkin'. +#' @seealso [summary.saem.mmkin] [plot.mixed.mmkin] +#' @examples +#' \dontrun{ +#' ds <- lapply(experimental_data_for_UBA_2019[6:10], +#' function(x) subset(x$data[c("name", "time", "value")])) +#' names(ds) <- paste("Dataset", 6:10) +#' f_mmkin_parent_p0_fixed <- mmkin("FOMC", ds, +#' state.ini = c(parent = 100), fixed_initials = "parent", quiet = TRUE) +#' f_saem_p0_fixed <- saem(f_mmkin_parent_p0_fixed) +#' +#' f_mmkin_parent <- mmkin(c("SFO", "FOMC", "DFOP"), ds, quiet = TRUE) +#' f_saem_sfo <- saem(f_mmkin_parent["SFO", ]) +#' f_saem_fomc <- saem(f_mmkin_parent["FOMC", ]) +#' f_saem_dfop <- saem(f_mmkin_parent["DFOP", ]) +#' +#' # The returned saem.mmkin object contains an SaemixObject, therefore we can use +#' # functions from saemix +#' library(saemix) +#' compare.saemix(list(f_saem_sfo$so, f_saem_fomc$so, f_saem_dfop$so)) +#' plot(f_saem_fomc$so, plot.type = "convergence") +#' plot(f_saem_fomc$so, plot.type = "individual.fit") +#' plot(f_saem_fomc$so, plot.type = "npde") +#' plot(f_saem_fomc$so, plot.type = "vpc") +#' +#' f_mmkin_parent_tc <- update(f_mmkin_parent, error_model = "tc") +#' f_saem_fomc_tc <- saem(f_mmkin_parent_tc["FOMC", ]) +#' compare.saemix(list(f_saem_fomc$so, f_saem_fomc_tc$so)) +#' +#' sfo_sfo <- mkinmod(parent = mkinsub("SFO", "A1"), +#' A1 = mkinsub("SFO")) +#' fomc_sfo <- mkinmod(parent = mkinsub("FOMC", "A1"), +#' A1 = mkinsub("SFO")) +#' dfop_sfo <- mkinmod(parent = mkinsub("DFOP", "A1"), +#' A1 = mkinsub("SFO")) +#' # The following fit uses analytical solutions for SFO-SFO and DFOP-SFO, +#' # and compiled ODEs for FOMC that are much slower +#' f_mmkin <- mmkin(list( +#' "SFO-SFO" = sfo_sfo, "FOMC-SFO" = fomc_sfo, "DFOP-SFO" = dfop_sfo), +#' ds, quiet = TRUE) +#' # saem fits of SFO-SFO and DFOP-SFO to these data take about five seconds +#' # each on this system, as we use analytical solutions written for saemix. +#' # When using the analytical solutions written for mkin this took around +#' # four minutes +#' f_saem_sfo_sfo <- saem(f_mmkin["SFO-SFO", ]) +#' f_saem_dfop_sfo <- saem(f_mmkin["DFOP-SFO", ]) +#' # We can use print, plot and summary methods to check the results +#' print(f_saem_dfop_sfo) +#' plot(f_saem_dfop_sfo) +#' summary(f_saem_dfop_sfo, data = TRUE) +#' +#' # The following takes about 6 minutes +#' #f_saem_dfop_sfo_deSolve <- saem(f_mmkin["DFOP-SFO", ], solution_type = "deSolve", +#' # control = list(nbiter.saemix = c(200, 80), nbdisplay = 10)) +#' +#' #saemix::compare.saemix(list( +#' # f_saem_dfop_sfo$so, +#' # f_saem_dfop_sfo_deSolve$so)) +#' +#' # If the model supports it, we can also use eigenvalue based solutions, which +#' # take a similar amount of time +#' #f_saem_sfo_sfo_eigen <- saem(f_mmkin["SFO-SFO", ], solution_type = "eigen", +#' # control = list(nbiter.saemix = c(200, 80), nbdisplay = 10)) +#' } +#' @export +saem <- function(object, ...) UseMethod("saem") + +#' @rdname saem +#' @export +saem.mmkin <- function(object, + transformations = c("mkin", "saemix"), + degparms_start = numeric(), + solution_type = "auto", + control = list(displayProgress = FALSE, print = FALSE, + save = FALSE, save.graphs = FALSE), + verbose = FALSE, quiet = FALSE, ...) +{ + transformations <- match.arg(transformations) + m_saemix <- saemix_model(object, verbose = verbose, + degparms_start = degparms_start, solution_type = solution_type, + transformations = transformations, ...) + d_saemix <- saemix_data(object, verbose = verbose) + + fit_time <- system.time({ + utils::capture.output(f_saemix <- saemix::saemix(m_saemix, d_saemix, control), split = !quiet) + }) + + transparms_optim <- f_saemix@results@fixed.effects + names(transparms_optim) <- f_saemix@results@name.fixed + + if (transformations == "mkin") { + bparms_optim <- backtransform_odeparms(transparms_optim, + object[[1]]$mkinmod, + object[[1]]$transform_rates, + object[[1]]$transform_fractions) + } else { + bparms_optim <- transparms_optim + } + + return_data <- nlme_data(object) + + return_data$predicted <- f_saemix@model@model( + psi = saemix::psi(f_saemix), + id = as.numeric(return_data$ds), + xidep = return_data[c("time", "name")]) + + return_data <- transform(return_data, + residual = predicted - value, + std = sigma_twocomp(predicted, + f_saemix@results@respar[1], f_saemix@results@respar[2])) + return_data <- transform(return_data, + standardized = residual / std) + + result <- list( + mkinmod = object[[1]]$mkinmod, + mmkin = object, + solution_type = object[[1]]$solution_type, + transformations = transformations, + transform_rates = object[[1]]$transform_rates, + transform_fractions = object[[1]]$transform_fractions, + so = f_saemix, + time = fit_time, + mean_dp_start = attr(m_saemix, "mean_dp_start"), + bparms.optim = bparms_optim, + bparms.fixed = object[[1]]$bparms.fixed, + data = return_data, + err_mod = object[[1]]$err_mod, + date.fit = date(), + saemixversion = as.character(utils::packageVersion("saemix")), + mkinversion = as.character(utils::packageVersion("mkin")), + Rversion = paste(R.version$major, R.version$minor, sep=".") + ) + + class(result) <- c("saem.mmkin", "mixed.mmkin") + return(result) +} + +#' @export +#' @rdname saem +#' @param x An saem.mmkin object to print +#' @param digits Number of digits to use for printing +print.saem.mmkin <- function(x, digits = max(3, getOption("digits") - 3), ...) { + cat( "Kinetic nonlinear mixed-effects model fit by SAEM" ) + cat("\nStructural model:\n") + diffs <- x$mmkin[[1]]$mkinmod$diffs + nice_diffs <- gsub("^(d.*) =", "\\1/dt =", diffs) + writeLines(strwrap(nice_diffs, exdent = 11)) + cat("\nData:\n") + cat(nrow(x$data), "observations of", + length(unique(x$data$name)), "variable(s) grouped in", + length(unique(x$data$ds)), "datasets\n") + + cat("\nLikelihood computed by importance sampling\n") + print(data.frame( + AIC = AIC(x$so, type = "is"), + BIC = BIC(x$so, type = "is"), + logLik = logLik(x$so, type = "is"), + row.names = " "), digits = digits) + + cat("\nFitted parameters:\n") + conf.int <- x$so@results@conf.int[c("estimate", "lower", "upper")] + rownames(conf.int) <- x$so@results@conf.int[["name"]] + print(conf.int, digits = digits) + + invisible(x) +} + +#' @rdname saem +#' @return An [saemix::SaemixModel] object. +#' @export +saemix_model <- function(object, solution_type = "auto", transformations = c("mkin", "saemix"), + degparms_start = numeric(), verbose = FALSE, ...) +{ + if (nrow(object) > 1) stop("Only row objects allowed") + + mkin_model <- object[[1]]$mkinmod + + degparms_optim <- mean_degparms(object) + if (transformations == "saemix") { + degparms_optim <- backtransform_odeparms(degparms_optim, + object[[1]]$mkinmod, + object[[1]]$transform_rates, + object[[1]]$transform_fractions) + } + degparms_fixed <- object[[1]]$bparms.fixed + + # Transformations are done in the degradation function + transform.par = rep(0, length(degparms_optim)) + + odeini_optim_parm_names <- grep('_0$', names(degparms_optim), value = TRUE) + odeini_fixed_parm_names <- grep('_0$', names(degparms_fixed), value = TRUE) + + odeparms_fixed_names <- setdiff(names(degparms_fixed), odeini_fixed_parm_names) + odeparms_fixed <- degparms_fixed[odeparms_fixed_names] + + odeini_fixed <- degparms_fixed[odeini_fixed_parm_names] + names(odeini_fixed) <- gsub('_0$', '', odeini_fixed_parm_names) + + model_function <- FALSE + + # Model functions with analytical solutions + # Fixed parameters, use_of_ff = "min" and turning off sinks currently not supported here + # In general, we need to consider exactly how the parameters in mkinfit were specified, + # as the parameters are currently mapped by position in these solutions + sinks <- sapply(mkin_model$spec, function(x) x$sink) + if (length(odeparms_fixed) == 0 & mkin_model$use_of_ff == "max" & all(sinks)) { + # Parent only + if (length(mkin_model$spec) == 1) { + parent_type <- mkin_model$spec[[1]]$type + if (length(odeini_fixed) == 1) { + if (parent_type == "SFO") { + stop("saemix needs at least two parameters to work on.") + } + if (parent_type == "FOMC") { + model_function <- function(psi, id, xidep) { + odeini_fixed / (xidep[, "time"]/exp(psi[id, 2]) + 1)^exp(psi[id, 1]) + } + } + if (parent_type == "DFOP") { + model_function <- function(psi, id, xidep) { + g <- plogis(psi[id, 3]) + t <- xidep[, "time"] + odeini_fixed * (g * exp(- exp(psi[id, 1]) * t) + + (1 - g) * exp(- exp(psi[id, 2]) * t)) + } + } + if (parent_type == "HS") { + model_function <- function(psi, id, xidep) { + tb <- exp(psi[id, 3]) + t <- xidep[, "time"] + k1 = exp(psi[id, 1]) + odeini_fixed * ifelse(t <= tb, + exp(- k1 * t), + exp(- k1 * tb) * exp(- exp(psi[id, 2]) * (t - tb))) + } + } + } else { + if (parent_type == "SFO") { + if (transformations == "mkin") { + model_function <- function(psi, id, xidep) { + psi[id, 1] * exp( - exp(psi[id, 2]) * xidep[, "time"]) + } + } else { + model_function <- function(psi, id, xidep) { + psi[id, 1] * exp( - psi[id, 2] * xidep[, "time"]) + } + transform.par = c(0, 1) + } + } + if (parent_type == "FOMC") { + model_function <- function(psi, id, xidep) { + psi[id, 1] / (xidep[, "time"]/exp(psi[id, 3]) + 1)^exp(psi[id, 2]) + } + } + if (parent_type == "DFOP") { + if (transformations == "mkin") { + model_function <- function(psi, id, xidep) { + g <- plogis(psi[id, 4]) + t <- xidep[, "time"] + psi[id, 1] * (g * exp(- exp(psi[id, 2]) * t) + + (1 - g) * exp(- exp(psi[id, 3]) * t)) + } + } else { + model_function <- function(psi, id, xidep) { + g <- psi[id, 4] + t <- xidep[, "time"] + psi[id, 1] * (g * exp(- psi[id, 2] * t) + + (1 - g) * exp(- psi[id, 3] * t)) + } + transform.par = c(0, 1, 1, 3) + } + } + if (parent_type == "HS") { + model_function <- function(psi, id, xidep) { + tb <- exp(psi[id, 4]) + t <- xidep[, "time"] + k1 = exp(psi[id, 2]) + psi[id, 1] * ifelse(t <= tb, + exp(- k1 * t), + exp(- k1 * tb) * exp(- exp(psi[id, 3]) * (t - tb))) + } + } + } + } + + # Parent with one metabolite + # Parameter names used in the model functions are as in + # https://nbviewer.jupyter.org/urls/jrwb.de/nb/Symbolic%20ODE%20solutions%20for%20mkin.ipynb + types <- unname(sapply(mkin_model$spec, function(x) x$type)) + if (length(mkin_model$spec) == 2 &! "SFORB" %in% types ) { + # Initial value for the metabolite (n20) must be fixed + if (names(odeini_fixed) == names(mkin_model$spec)[2]) { + n20 <- odeini_fixed + parent_name <- names(mkin_model$spec)[1] + if (identical(types, c("SFO", "SFO"))) { + if (transformations == "mkin") { + model_function <- function(psi, id, xidep) { + t <- xidep[, "time"] + n10 <- psi[id, 1] + k1 <- exp(psi[id, 2]) + k2 <- exp(psi[id, 3]) + f12 <- plogis(psi[id, 4]) + ifelse(xidep[, "name"] == parent_name, + n10 * exp(- k1 * t), + (((k2 - k1) * n20 - f12 * k1 * n10) * exp(- k2 * t)) / (k2 - k1) + + (f12 * k1 * n10 * exp(- k1 * t)) / (k2 - k1) + ) + } + } else { + model_function <- function(psi, id, xidep) { + t <- xidep[, "time"] + n10 <- psi[id, 1] + k1 <- psi[id, 2] + k2 <- psi[id, 3] + f12 <- psi[id, 4] + ifelse(xidep[, "name"] == parent_name, + n10 * exp(- k1 * t), + (((k2 - k1) * n20 - f12 * k1 * n10) * exp(- k2 * t)) / (k2 - k1) + + (f12 * k1 * n10 * exp(- k1 * t)) / (k2 - k1) + ) + } + transform.par = c(0, 1, 1, 3) + } + } + if (identical(types, c("DFOP", "SFO"))) { + if (transformations == "mkin") { + model_function <- function(psi, id, xidep) { + t <- xidep[, "time"] + n10 <- psi[id, 1] + k2 <- exp(psi[id, 2]) + f12 <- plogis(psi[id, 3]) + l1 <- exp(psi[id, 4]) + l2 <- exp(psi[id, 5]) + g <- plogis(psi[id, 6]) + ifelse(xidep[, "name"] == parent_name, + n10 * (g * exp(- l1 * t) + (1 - g) * exp(- l2 * t)), + ((f12 * g - f12) * l2 * n10 * exp(- l2 * t)) / (l2 - k2) - + (f12 * g * l1 * n10 * exp(- l1 * t)) / (l1 - k2) + + ((((l1 - k2) * l2 - k2 * l1 + k2^2) * n20 + + ((f12 * l1 + (f12 * g - f12) * k2) * l2 - + f12 * g * k2 * l1) * n10) * exp( - k2 * t)) / + ((l1 - k2) * l2 - k2 * l1 + k2^2) + ) + } + } else { + model_function <- function(psi, id, xidep) { + t <- xidep[, "time"] + n10 <- psi[id, 1] + k2 <- psi[id, 2] + f12 <- psi[id, 3] + l1 <- psi[id, 4] + l2 <- psi[id, 5] + g <- psi[id, 6] + ifelse(xidep[, "name"] == parent_name, + n10 * (g * exp(- l1 * t) + (1 - g) * exp(- l2 * t)), + ((f12 * g - f12) * l2 * n10 * exp(- l2 * t)) / (l2 - k2) - + (f12 * g * l1 * n10 * exp(- l1 * t)) / (l1 - k2) + + ((((l1 - k2) * l2 - k2 * l1 + k2^2) * n20 + + ((f12 * l1 + (f12 * g - f12) * k2) * l2 - + f12 * g * k2 * l1) * n10) * exp( - k2 * t)) / + ((l1 - k2) * l2 - k2 * l1 + k2^2) + ) + } + transform.par = c(0, 1, 3, 1, 1, 3) + } + } + } + } + } + + if (is.function(model_function) & solution_type == "auto") { + solution_type = "analytical saemix" + } else { + + if (solution_type == "auto") + solution_type <- object[[1]]$solution_type + + model_function <- function(psi, id, xidep) { + + uid <- unique(id) + + res_list <- lapply(uid, function(i) { + + transparms_optim <- as.numeric(psi[i, ]) # psi[i, ] is a dataframe when called in saemix.predict + names(transparms_optim) <- names(degparms_optim) + + odeini_optim <- transparms_optim[odeini_optim_parm_names] + names(odeini_optim) <- gsub('_0$', '', odeini_optim_parm_names) + + odeini <- c(odeini_optim, odeini_fixed)[names(mkin_model$diffs)] + + ode_transparms_optim_names <- setdiff(names(transparms_optim), odeini_optim_parm_names) + odeparms_optim <- backtransform_odeparms(transparms_optim[ode_transparms_optim_names], mkin_model, + transform_rates = object[[1]]$transform_rates, + transform_fractions = object[[1]]$transform_fractions) + odeparms <- c(odeparms_optim, odeparms_fixed) + + xidep_i <- subset(xidep, id == i) + + if (solution_type == "analytical") { + out_values <- mkin_model$deg_func(xidep_i, odeini, odeparms) + } else { + + i_time <- xidep_i$time + i_name <- xidep_i$name + + out_wide <- mkinpredict(mkin_model, + odeparms = odeparms, odeini = odeini, + solution_type = solution_type, + outtimes = sort(unique(i_time)), + na_stop = FALSE + ) + + out_index <- cbind(as.character(i_time), as.character(i_name)) + out_values <- out_wide[out_index] + } + return(out_values) + }) + res <- unlist(res_list) + return(res) + } + } + + error.model <- switch(object[[1]]$err_mod, + const = "constant", + tc = "combined", + obs = "constant") + + if (object[[1]]$err_mod == "obs") { + warning("The error model 'obs' (variance by variable) can currently not be transferred to an saemix model") + } + + error.init <- switch(object[[1]]$err_mod, + const = c(a = mean(sapply(object, function(x) x$errparms)), b = 1), + tc = c(a = mean(sapply(object, function(x) x$errparms[1])), + b = mean(sapply(object, function(x) x$errparms[2]))), + obs = c(a = mean(sapply(object, function(x) x$errparms)), b = 1)) + + degparms_psi0 <- degparms_optim + degparms_psi0[names(degparms_start)] <- degparms_start + psi0_matrix <- matrix(degparms_psi0, nrow = 1) + colnames(psi0_matrix) <- names(degparms_psi0) + + res <- saemix::saemixModel(model_function, + psi0 = psi0_matrix, + "Mixed model generated from mmkin object", + transform.par = transform.par, + error.model = error.model, + verbose = verbose + ) + attr(res, "mean_dp_start") <- degparms_optim + return(res) +} + +#' @rdname saem +#' @return An [saemix::SaemixData] object. +#' @export +saemix_data <- function(object, verbose = FALSE, ...) { + if (nrow(object) > 1) stop("Only row objects allowed") + ds_names <- colnames(object) + + ds_list <- lapply(object, function(x) x$data[c("time", "variable", "observed")]) + names(ds_list) <- ds_names + ds_saemix_all <- purrr::map_dfr(ds_list, function(x) x, .id = "ds") + ds_saemix <- data.frame(ds = ds_saemix_all$ds, + name = as.character(ds_saemix_all$variable), + time = ds_saemix_all$time, + value = ds_saemix_all$observed, + stringsAsFactors = FALSE) + + res <- saemix::saemixData(ds_saemix, + name.group = "ds", + name.predictors = c("time", "name"), + name.response = "value", + verbose = verbose, + ...) + return(res) +} diff --git a/R/summary.saem.mmkin.R b/R/summary.saem.mmkin.R new file mode 100644 index 00000000..e92c561c --- /dev/null +++ b/R/summary.saem.mmkin.R @@ -0,0 +1,268 @@ +#' Summary method for class "saem.mmkin" +#' +#' Lists model equations, initial parameter values, optimised parameters +#' for fixed effects (population), random effects (deviations from the +#' population mean) and residual error model, as well as the resulting +#' endpoints such as formation fractions and DT50 values. Optionally +#' (default is FALSE), the data are listed in full. +#' +#' @param object an object of class [saem.mmkin] +#' @param x an object of class [summary.saem.mmkin] +#' @param data logical, indicating whether the full data should be included in +#' the summary. +#' @param verbose Should the summary be verbose? +#' @param distimes logical, indicating whether DT50 and DT90 values should be +#' included. +#' @param digits Number of digits to use for printing +#' @param \dots optional arguments passed to methods like \code{print}. +#' @return The summary function returns a list based on the [saemix::SaemixObject] +#' obtained in the fit, with at least the following additional components +#' \item{saemixversion, mkinversion, Rversion}{The saemix, mkin and R versions used} +#' \item{date.fit, date.summary}{The dates where the fit and the summary were +#' produced} +#' \item{diffs}{The differential equations used in the degradation model} +#' \item{use_of_ff}{Was maximum or minimum use made of formation fractions} +#' \item{data}{The data} +#' \item{confint_trans}{Transformed parameters as used in the optimisation, with confidence intervals} +#' \item{confint_back}{Backtransformed parameters, with confidence intervals if available} +#' \item{confint_errmod}{Error model parameters with confidence intervals} +#' \item{ff}{The estimated formation fractions derived from the fitted +#' model.} +#' \item{distimes}{The DT50 and DT90 values for each observed variable.} +#' \item{SFORB}{If applicable, eigenvalues of SFORB components of the model.} +#' The print method is called for its side effect, i.e. printing the summary. +#' @importFrom stats predict vcov +#' @author Johannes Ranke for the mkin specific parts +#' saemix authors for the parts inherited from saemix. +#' @examples +#' # Generate five datasets following DFOP-SFO kinetics +#' sampling_times = c(0, 1, 3, 7, 14, 28, 60, 90, 120) +#' dfop_sfo <- mkinmod(parent = mkinsub("DFOP", "m1"), +#' m1 = mkinsub("SFO"), quiet = TRUE) +#' set.seed(1234) +#' k1_in <- rlnorm(5, log(0.1), 0.3) +#' k2_in <- rlnorm(5, log(0.02), 0.3) +#' g_in <- plogis(rnorm(5, qlogis(0.5), 0.3)) +#' f_parent_to_m1_in <- plogis(rnorm(5, qlogis(0.3), 0.3)) +#' k_m1_in <- rlnorm(5, log(0.02), 0.3) +#' +#' pred_dfop_sfo <- function(k1, k2, g, f_parent_to_m1, k_m1) { +#' mkinpredict(dfop_sfo, +#' c(k1 = k1, k2 = k2, g = g, f_parent_to_m1 = f_parent_to_m1, k_m1 = k_m1), +#' c(parent = 100, m1 = 0), +#' sampling_times) +#' } +#' +#' ds_mean_dfop_sfo <- lapply(1:5, function(i) { +#' mkinpredict(dfop_sfo, +#' c(k1 = k1_in[i], k2 = k2_in[i], g = g_in[i], +#' f_parent_to_m1 = f_parent_to_m1_in[i], k_m1 = k_m1_in[i]), +#' c(parent = 100, m1 = 0), +#' sampling_times) +#' }) +#' names(ds_mean_dfop_sfo) <- paste("ds", 1:5) +#' +#' ds_syn_dfop_sfo <- lapply(ds_mean_dfop_sfo, function(ds) { +#' add_err(ds, +#' sdfunc = function(value) sqrt(1^2 + value^2 * 0.07^2), +#' n = 1)[[1]] +#' }) +#' +#' \dontrun{ +#' # Evaluate using mmkin and saem +#' f_mmkin_dfop_sfo <- mmkin(list(dfop_sfo), ds_syn_dfop_sfo, +#' quiet = TRUE, error_model = "tc", cores = 5) +#' f_saem_dfop_sfo <- saem(f_mmkin_dfop_sfo) +#' summary(f_saem_dfop_sfo, data = TRUE) +#' } +#' +#' @export +summary.saem.mmkin <- function(object, data = FALSE, verbose = FALSE, distimes = TRUE, ...) { + + mod_vars <- names(object$mkinmod$diffs) + + pnames <- names(object$mean_dp_start) + np <- length(pnames) + + conf.int <- object$so@results@conf.int + rownames(conf.int) <- conf.int$name + confint_trans <- as.matrix(conf.int[pnames, c("estimate", "lower", "upper")]) + colnames(confint_trans)[1] <- "est." + + # In case objects were produced by earlier versions of saem + if (is.null(object$transformations)) object$transformations <- "mkin" + + if (object$transformations == "mkin") { + bp <- backtransform_odeparms(confint_trans[, "est."], object$mkinmod, + object$transform_rates, object$transform_fractions) + bpnames <- names(bp) + + # Transform boundaries of CI for one parameter at a time, + # with the exception of sets of formation fractions (single fractions are OK). + f_names_skip <- character(0) + for (box in mod_vars) { # Figure out sets of fractions to skip + f_names <- grep(paste("^f", box, sep = "_"), pnames, value = TRUE) + n_paths <- length(f_names) + if (n_paths > 1) f_names_skip <- c(f_names_skip, f_names) + } + + confint_back <- matrix(NA, nrow = length(bp), ncol = 3, + dimnames = list(bpnames, colnames(confint_trans))) + confint_back[, "est."] <- bp + + for (pname in pnames) { + if (!pname %in% f_names_skip) { + par.lower <- confint_trans[pname, "lower"] + par.upper <- confint_trans[pname, "upper"] + names(par.lower) <- names(par.upper) <- pname + bpl <- backtransform_odeparms(par.lower, object$mkinmod, + object$transform_rates, + object$transform_fractions) + bpu <- backtransform_odeparms(par.upper, object$mkinmod, + object$transform_rates, + object$transform_fractions) + confint_back[names(bpl), "lower"] <- bpl + confint_back[names(bpu), "upper"] <- bpu + } + } + } else { + confint_back <- confint_trans + } + + # Correlation of fixed effects (inspired by summary.nlme) + varFix <- vcov(object$so)[1:np, 1:np] + stdFix <- sqrt(diag(varFix)) + object$corFixed <- array( + t(varFix/stdFix)/stdFix, + dim(varFix), + list(pnames, pnames)) + + # Random effects + rnames <- paste0("SD.", pnames) + confint_ranef <- as.matrix(conf.int[rnames, c("estimate", "lower", "upper")]) + colnames(confint_ranef)[1] <- "est." + + # Error model + enames <- if (object$err_mod == "const") "a.1" else c("a.1", "b.1") + confint_errmod <- as.matrix(conf.int[enames, c("estimate", "lower", "upper")]) + colnames(confint_errmod)[1] <- "est." + + + object$confint_trans <- confint_trans + object$confint_ranef <- confint_ranef + object$confint_errmod <- confint_errmod + object$confint_back <- confint_back + + object$date.summary = date() + object$use_of_ff = object$mkinmod$use_of_ff + object$error_model_algorithm = object$mmkin_orig[[1]]$error_model_algorithm + err_mod = object$mmkin_orig[[1]]$err_mod + + object$diffs <- object$mkinmod$diffs + object$print_data <- data # boolean: Should we print the data? + so_pred <- object$so@results@predictions + + names(object$data)[4] <- "observed" # rename value to observed + + object$verbose <- verbose + + object$fixed <- object$mmkin_orig[[1]]$fixed + object$AIC = AIC(object$so) + object$BIC = BIC(object$so) + object$logLik = logLik(object$so, method = "is") + + ep <- endpoints(object) + if (length(ep$ff) != 0) + object$ff <- ep$ff + if (distimes) object$distimes <- ep$distimes + if (length(ep$SFORB) != 0) object$SFORB <- ep$SFORB + class(object) <- c("summary.saem.mmkin") + return(object) +} + +#' @rdname summary.saem.mmkin +#' @export +print.summary.saem.mmkin <- function(x, digits = max(3, getOption("digits") - 3), verbose = x$verbose, ...) { + cat("saemix version used for fitting: ", x$saemixversion, "\n") + cat("mkin version used for pre-fitting: ", x$mkinversion, "\n") + cat("R version used for fitting: ", x$Rversion, "\n") + + cat("Date of fit: ", x$date.fit, "\n") + cat("Date of summary:", x$date.summary, "\n") + + cat("\nEquations:\n") + nice_diffs <- gsub("^(d.*) =", "\\1/dt =", x[["diffs"]]) + writeLines(strwrap(nice_diffs, exdent = 11)) + + cat("\nData:\n") + cat(nrow(x$data), "observations of", + length(unique(x$data$name)), "variable(s) grouped in", + length(unique(x$data$ds)), "datasets\n") + + cat("\nModel predictions using solution type", x$solution_type, "\n") + + cat("\nFitted in", x$time[["elapsed"]], "s using", paste(x$so@options$nbiter.saemix, collapse = ", "), "iterations\n") + + cat("\nVariance model: ") + cat(switch(x$err_mod, + const = "Constant variance", + obs = "Variance unique to each observed variable", + tc = "Two-component variance function"), "\n") + + cat("\nMean of starting values for individual parameters:\n") + print(x$mean_dp_start, digits = digits) + + cat("\nFixed degradation parameter values:\n") + if(length(x$fixed$value) == 0) cat("None\n") + else print(x$fixed, digits = digits) + + cat("\nResults:\n\n") + cat("Likelihood computed by importance sampling\n") + print(data.frame(AIC = x$AIC, BIC = x$BIC, logLik = x$logLik, + row.names = " "), digits = digits) + + cat("\nOptimised parameters:\n") + print(x$confint_trans, digits = digits) + + if (nrow(x$confint_trans) > 1) { + corr <- x$corFixed + class(corr) <- "correlation" + print(corr, title = "\nCorrelation:", ...) + } + + cat("\nRandom effects:\n") + print(x$confint_ranef, digits = digits) + + cat("\nVariance model:\n") + print(x$confint_errmod, digits = digits) + + if (x$transformations == "mkin") { + cat("\nBacktransformed parameters:\n") + print(x$confint_back, digits = digits) + } + + printSFORB <- !is.null(x$SFORB) + if(printSFORB){ + cat("\nEstimated Eigenvalues of SFORB model(s):\n") + print(x$SFORB, digits = digits,...) + } + + printff <- !is.null(x$ff) + if(printff){ + cat("\nResulting formation fractions:\n") + print(data.frame(ff = x$ff), digits = digits,...) + } + + printdistimes <- !is.null(x$distimes) + if(printdistimes){ + cat("\nEstimated disappearance times:\n") + print(x$distimes, digits = digits,...) + } + + if (x$print_data){ + cat("\nData:\n") + print(format(x$data, digits = digits, ...), row.names = FALSE) + } + + invisible(x) +} diff --git a/_pkgdown.yml b/_pkgdown.yml index f632ddb0..5cfaeedf 100644 --- a/_pkgdown.yml +++ b/_pkgdown.yml @@ -1,8 +1,8 @@ url: https://pkgdown.jrwb.de/mkin development: - mode: release - version_label: default + mode: devel + version_label: info template: bootswatch: spacelab @@ -39,10 +39,13 @@ reference: desc: Create and work with nonlinear mixed effects models contents: - nlme.mmkin + - saem.mmkin - plot.mixed.mmkin - summary.nlme.mmkin + - summary.saem.mmkin - nlme_function - get_deg_func + - saemix_model - mixed - title: Datasets and known results contents: @@ -6,5 +6,5 @@ * creating vignettes ... OK * checking for LF line-endings in source and make files and shell scripts * checking for empty or unneeded directories -* building ‘mkin_1.0.1.tar.gz’ +* building ‘mkin_1.0.1.9000.tar.gz’ @@ -5,10 +5,15 @@ * using options ‘--no-tests --as-cran’ * checking for file ‘mkin/DESCRIPTION’ ... OK * checking extension type ... Package -* this is package ‘mkin’ version ‘1.0.1’ +* this is package ‘mkin’ version ‘1.0.1.9000’ * package encoding: UTF-8 -* checking CRAN incoming feasibility ... Note_to_CRAN_maintainers +* checking CRAN incoming feasibility ... NOTE Maintainer: ‘Johannes Ranke <jranke@uni-bremen.de>’ + +Version contains large components (1.0.1.9000) + +Unknown, possibly mis-spelled, fields in DESCRIPTION: + ‘Remotes’ * checking package namespace information ... OK * checking package dependencies ... OK * checking if this is a source package ... OK @@ -67,5 +72,9 @@ Maintainer: ‘Johannes Ranke <jranke@uni-bremen.de>’ * checking for detritus in the temp directory ... OK * DONE -Status: OK +Status: 1 NOTE +See + ‘/home/jranke/git/mkin/mkin.Rcheck/00check.log’ +for details. + diff --git a/docs/dev/404.html b/docs/dev/404.html index bea38406..5f29faf2 100644 --- a/docs/dev/404.html +++ b/docs/dev/404.html @@ -71,7 +71,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="https://pkgdown.jrwb.de/mkin/index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> diff --git a/docs/dev/articles/index.html b/docs/dev/articles/index.html index 6daa6960..441d49c0 100644 --- a/docs/dev/articles/index.html +++ b/docs/dev/articles/index.html @@ -71,7 +71,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> diff --git a/docs/dev/authors.html b/docs/dev/authors.html index d592b39f..9641eec0 100644 --- a/docs/dev/authors.html +++ b/docs/dev/authors.html @@ -71,7 +71,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -147,15 +147,15 @@ </li> <li> <p><strong>Katrin Lindenberger</strong>. Contributor. - </p> + <br /><small>contributed to mkinresplot()</small></p> </li> <li> <p><strong>René Lehmann</strong>. Contributor. - </p> + <br /><small>ilr() and invilr()</small></p> </li> <li> <p><strong>Eurofins Regulatory AG</strong>. Copyright holder. - </p> + <br /><small>copyright for some of the contributions of JR 2012-2014</small></p> </li> </ul> diff --git a/docs/dev/index.html b/docs/dev/index.html index a4399963..8888633d 100644 --- a/docs/dev/index.html +++ b/docs/dev/index.html @@ -38,7 +38,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -147,7 +147,7 @@ <li>Three different error models can be selected using the argument <code>error_model</code> to the <a href="https://pkgdown.jrwb.de/mkin/reference/mkinfit.html"><code>mkinfit</code></a> function.</li> <li>The ‘variance by variable’ error model which is often fitted using Iteratively Reweighted Least Squares (IRLS) should now be specified as <code>error_model = "obs"</code>.</li> <li>A two-component error model similar to the one proposed by <a href="https://pkgdown.jrwb.de/mkin/reference/sigma_twocomp.html">Rocke and Lorenzato</a> can be selected using the argument <code>error_model = "tc"</code>.</li> -<li>Nonlinear mixed-effects models can be created from fits of the same degradation model to different datasets for the same compound by using the <a href="https://pkgdown.jrwb.de/mkin/reference/nlme.mmkin.html">nlme.mmkin</a> method.</li> +<li>Nonlinear mixed-effects models can be created from fits of the same degradation model to different datasets for the same compound by using the <a href="https://pkgdown.jrwb.de/mkin/reference/nlme.mmkin.html">nlme.mmkin</a> method. Note that the convergence of the nlme fits depends on the quality of the data. Convergence is better for simple models and data for many groups (e.g. soils).</li> </ul> </div> <div id="gui" class="section level2"> diff --git a/docs/dev/news/index.html b/docs/dev/news/index.html index c3597efe..998917f2 100644 --- a/docs/dev/news/index.html +++ b/docs/dev/news/index.html @@ -71,7 +71,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -141,13 +141,36 @@ <small>Source: <a href='https://github.com/jranke/mkin/blob/master/NEWS.md'><code>NEWS.md</code></a></small> </div> - <div id="mkin-0-9-50-4-unreleased" class="section level1"> -<h1 class="page-header" data-toc-text="0.9.50.4"> -<a href="#mkin-0-9-50-4-unreleased" class="anchor"></a>mkin 0.9.50.4 (unreleased)<small> Unreleased </small> + <div id="mkin-1019000" class="section level1"> +<h1 class="page-header" data-toc-text="1.0.1.9000"> +<a href="#mkin-1019000" class="anchor"></a>mkin 1.0.1.9000<small> Unreleased </small> </h1> -<div id="general-new-features" class="section level2"> +<ul> +<li><p>Switch to a versioning scheme where the fourth version component indicates development versions</p></li> +<li><p>Reintroduce the interface to the current development version of saemix, in particular:</p></li> +<li><p>‘saemix_model’ and ‘saemix_data’: Helper functions to set up nonlinear mixed-effects models for mmkin row objects</p></li> +<li><p>‘saem’: generic function to fit saemix models using ‘saemix_model’ and ‘saemix_data’, with a generator ‘saem.mmkin’, summary and plot methods</p></li> +</ul> +</div> + <div id="mkin-101" class="section level1"> +<h1 class="page-header" data-toc-text="1.0.1"> +<a href="#mkin-101" class="anchor"></a>mkin 1.0.1<small> Unreleased </small> +</h1> +<ul> +<li><p>‘confint.mmkin’, ‘nlme.mmkin’, ‘transform_odeparms’: Fix example code in dontrun sections that failed with current defaults</p></li> +<li><p>‘logLik.mkinfit’: Improve example code to avoid warnings and show convenient syntax</p></li> +<li><p>‘mkinresplot’: Re-add Katrin Lindenberger as coauthor who was accidentally removed long ago</p></li> +<li><p>Remove tests relying on non-convergence of the FOMC fit to the FOCUS A dataset as this is platform dependent (revealed by the new additional tests on CRAN, thanks!)</p></li> +<li><p>Increase test tolerance for some parameter comparisons that also proved to be platform dependent</p></li> +</ul> +</div> + <div id="mkin-100" class="section level1"> +<h1 class="page-header" data-toc-text="1.0.0"> +<a href="#mkin-100" class="anchor"></a>mkin 1.0.0<small> 2021-02-03 </small> +</h1> +<div id="general" class="section level2"> <h2 class="hasAnchor"> -<a href="#general-new-features" class="anchor"></a>General new features</h2> +<a href="#general" class="anchor"></a>General</h2> <ul> <li><p>‘mkinmod’ models gain arguments ‘name’ and ‘dll_dir’ which, in conjunction with a current version of the ‘inline’ package, make it possible to still use the DLL used for fast ODE solutions with ‘deSolve’ after saving and restoring the ‘mkinmod’ object.</p></li> <li><p>‘mkindsg’ R6 class for groups of ‘mkinds’ datasets with metadata</p></li> @@ -156,6 +179,8 @@ <li><p>‘focus_soil_moisture’ FOCUS default soil moisture data</p></li> <li><p>‘update’ method for ‘mmkin’ objects</p></li> <li><p>‘transform_odeparms’, ‘backtransform_odeparms’: Use logit transformation for solitary fractions like the g parameter of the DFOP model, or formation fractions for a pathway to only one target variable</p></li> +<li><p>‘plot.mmkin’: Add a ylab argument, making it possible to customize the y axis label of the panels on the left without affecting the residual plots. Reduce legend size and vertical distance between panels</p></li> +<li><p>‘plot.mkinfit’: Change default ylab from “Observed” to “Residue”. Pass xlab to residual plot if show_residuals is TRUE.</p></li> </ul> </div> <div id="mixed-effects-models" class="section level2"> @@ -163,18 +188,14 @@ <a href="#mixed-effects-models" class="anchor"></a>Mixed-effects models</h2> <ul> <li><p>‘mixed.mmkin’ New container for mmkin objects for plotting with the ‘plot.mixed.mmkin’ method</p></li> -<li><p>‘plot.mixed.mmkin’ method used for ‘nlme.mmkin’ and ‘saem.mmkin’, both inheriting from ‘mixed.mmkin’ (currently virtual)</p></li> +<li><p>‘plot.mixed.mmkin’ method used for ‘nlme.mmkin’ inheriting from ‘mixed.mmkin’ (currently virtual)</p></li> <li><p>‘plot’, ‘summary’ and ‘print’ methods for ‘nlme.mmkin’ objects</p></li> -<li><p>Add the current development version of the saemix package as a second, optional backend for mixed-effects models</p></li> -<li><p>DESCRIPTION: Additional_repositories entry pointing to my drat repository on github for a suitable saemix version</p></li> -<li><p>‘saemix_model’, ‘saemix_data’: Helper functions to fit nonlinear mixed-effects models for mmkin row objects.</p></li> -<li><p>‘saem’ generic function to fit saemix models using ‘saemix_model’ and ‘saemix_data’, with a generator ‘saem.mmkin’, summary and plot methods</p></li> </ul> </div> </div> - <div id="mkin-0-9-50-3-2020-10-08" class="section level1"> + <div id="mkin-09503-2020-10-08" class="section level1"> <h1 class="page-header" data-toc-text="0.9.50.3"> -<a href="#mkin-0-9-50-3-2020-10-08" class="anchor"></a>mkin 0.9.50.3 (2020-10-08)<small> 2020-10-08 </small> +<a href="#mkin-09503-2020-10-08" class="anchor"></a>mkin 0.9.50.3 (2020-10-08)<small> 2020-10-08 </small> </h1> <ul> <li><p>‘parms’: Add a method for mmkin objects</p></li> @@ -188,18 +209,18 @@ <li><p>‘endpoints’: Back-calculate DT50 value from DT90 also for the biphasic models DFOP, HS and SFORB</p></li> </ul> </div> - <div id="mkin-0-9-50-2-2020-05-12" class="section level1"> + <div id="mkin-09502-2020-05-12" class="section level1"> <h1 class="page-header" data-toc-text="0.9.50.2"> -<a href="#mkin-0-9-50-2-2020-05-12" class="anchor"></a>mkin 0.9.50.2 (2020-05-12)<small> 2020-05-12 </small> +<a href="#mkin-09502-2020-05-12" class="anchor"></a>mkin 0.9.50.2 (2020-05-12)<small> 2020-05-12 </small> </h1> <ul> <li><p>Increase tolerance for a platform specific test results on the Solaris test machine on CRAN</p></li> <li><p>Updates and corrections (using the spelling package) to the documentation</p></li> </ul> </div> - <div id="mkin-0-9-50-1-2020-05-11" class="section level1"> + <div id="mkin-09501-2020-05-11" class="section level1"> <h1 class="page-header" data-toc-text="0.9.50.1"> -<a href="#mkin-0-9-50-1-2020-05-11" class="anchor"></a>mkin 0.9.50.1 (2020-05-11)<small> 2020-05-11 </small> +<a href="#mkin-09501-2020-05-11" class="anchor"></a>mkin 0.9.50.1 (2020-05-11)<small> 2020-05-11 </small> </h1> <ul> <li><p>Support SFORB with formation fractions</p></li> @@ -207,17 +228,17 @@ <li><p>Improve performance by a) avoiding expensive calls in the cost function like merge() and data.frame(), and b) by implementing analytical solutions for SFO-SFO and DFOP-SFO</p></li> </ul> </div> - <div id="mkin-0-9-49-11-2020-04-20" class="section level1"> + <div id="mkin-094911-2020-04-20" class="section level1"> <h1 class="page-header" data-toc-text="0.9.49.11"> -<a href="#mkin-0-9-49-11-2020-04-20" class="anchor"></a>mkin 0.9.49.11 (2020-04-20)<small> 2020-04-20 </small> +<a href="#mkin-094911-2020-04-20" class="anchor"></a>mkin 0.9.49.11 (2020-04-20)<small> 2020-04-20 </small> </h1> <ul> <li>Increase a test tolerance to make it pass on all CRAN check machines</li> </ul> </div> - <div id="mkin-0-9-49-10-2020-04-18" class="section level1"> + <div id="mkin-094910-2020-04-18" class="section level1"> <h1 class="page-header" data-toc-text="0.9.49.10"> -<a href="#mkin-0-9-49-10-2020-04-18" class="anchor"></a>mkin 0.9.49.10 (2020-04-18)<small> 2020-04-18 </small> +<a href="#mkin-094910-2020-04-18" class="anchor"></a>mkin 0.9.49.10 (2020-04-18)<small> 2020-04-18 </small> </h1> <ul> <li><p>‘nlme.mmkin’: An nlme method for mmkin row objects and an associated S3 class with print, plot, anova and endpoint methods</p></li> @@ -228,18 +249,18 @@ <li><p>‘summary.mkinfit’: Add AIC, BIC and log likelihood to the summary</p></li> </ul> </div> - <div id="mkin-0-9-49-9-2020-03-31" class="section level1"> + <div id="mkin-09499-2020-03-31" class="section level1"> <h1 class="page-header" data-toc-text="0.9.49.9"> -<a href="#mkin-0-9-49-9-2020-03-31" class="anchor"></a>mkin 0.9.49.9 (2020-03-31)<small> 2020-03-31 </small> +<a href="#mkin-09499-2020-03-31" class="anchor"></a>mkin 0.9.49.9 (2020-03-31)<small> 2020-03-31 </small> </h1> <ul> <li><p>‘mkinmod’: Use pkgbuild::has_compiler instead of Sys.which(‘gcc’), as the latter will often fail even if Rtools are installed</p></li> <li><p>‘mkinds’: Use roxygen for documenting fields and methods of this R6 class</p></li> </ul> </div> - <div id="mkin-0-9-49-8-2020-01-09" class="section level1"> + <div id="mkin-09498-2020-01-09" class="section level1"> <h1 class="page-header" data-toc-text="0.9.49.8"> -<a href="#mkin-0-9-49-8-2020-01-09" class="anchor"></a>mkin 0.9.49.8 (2020-01-09)<small> 2020-01-09 </small> +<a href="#mkin-09498-2020-01-09" class="anchor"></a>mkin 0.9.49.8 (2020-01-09)<small> 2020-01-09 </small> </h1> <ul> <li><p>‘aw’: Generic function for calculating Akaike weights, methods for mkinfit objects and mmkin columns</p></li> @@ -249,18 +270,18 @@ <li><p>‘confint.mkinfit’: Make the quadratic approximation the default, as the likelihood profiling takes a lot of time, especially if the fit has more than three parameters</p></li> </ul> </div> - <div id="mkin-0-9-49-7-2019-11-01" class="section level1"> + <div id="mkin-09497-2019-11-01" class="section level1"> <h1 class="page-header" data-toc-text="0.9.49.7"> -<a href="#mkin-0-9-49-7-2019-11-01" class="anchor"></a>mkin 0.9.49.7 (2019-11-01)<small> 2019-11-02 </small> +<a href="#mkin-09497-2019-11-01" class="anchor"></a>mkin 0.9.49.7 (2019-11-01)<small> 2019-11-02 </small> </h1> <ul> <li><p>Fix a bug introduced in 0.9.49.6 that occurred if the direct optimisation yielded a higher likelihood than the three-step optimisation in the d_3 algorithm, which caused the fitted parameters of the three-step optimisation to be returned instead of the parameters of the direct optimisation</p></li> <li><p>Add a ‘nobs’ method for mkinfit objects, enabling the default ‘BIC’ method from the stats package. Also, add a ‘BIC’ method for mmkin column objects.</p></li> </ul> </div> - <div id="mkin-0-9-49-6-2019-10-31" class="section level1"> + <div id="mkin-09496-2019-10-31" class="section level1"> <h1 class="page-header" data-toc-text="0.9.49.6"> -<a href="#mkin-0-9-49-6-2019-10-31" class="anchor"></a>mkin 0.9.49.6 (2019-10-31)<small> 2019-10-31 </small> +<a href="#mkin-09496-2019-10-31" class="anchor"></a>mkin 0.9.49.6 (2019-10-31)<small> 2019-10-31 </small> </h1> <ul> <li><p>Implement a likelihood ratio test as a method for ‘lrtest’ from the lmtest package</p></li> @@ -278,9 +299,9 @@ <li><p>Support summarizing ‘mkinfit’ objects generated with versions < 0.9.49.5</p></li> </ul> </div> - <div id="mkin-0-9-49-5-2019-07-04" class="section level1"> + <div id="mkin-09495-2019-07-04" class="section level1"> <h1 class="page-header" data-toc-text="0.9.49.5"> -<a href="#mkin-0-9-49-5-2019-07-04" class="anchor"></a>mkin 0.9.49.5 (2019-07-04)<small> 2019-07-04 </small> +<a href="#mkin-09495-2019-07-04" class="anchor"></a>mkin 0.9.49.5 (2019-07-04)<small> 2019-07-04 </small> </h1> <ul> <li><p>Several algorithms for minimization of the negative log-likelihood for non-constant error models (two-component and variance by variable). In the case the error model is constant variance, least squares is used as this is more stable. The default algorithm ‘d_3’ tries direct minimization and a three-step procedure, and returns the model with the highest likelihood.</p></li> @@ -297,9 +318,9 @@ <li><p>Add example datasets obtained from risk assessment reports published by the European Food Safety Agency.</p></li> </ul> </div> - <div id="mkin-0-9-48-1-2019-03-04" class="section level1"> + <div id="mkin-09481-2019-03-04" class="section level1"> <h1 class="page-header" data-toc-text="0.9.48.1"> -<a href="#mkin-0-9-48-1-2019-03-04" class="anchor"></a>mkin 0.9.48.1 (2019-03-04)<small> 2019-03-04 </small> +<a href="#mkin-09481-2019-03-04" class="anchor"></a>mkin 0.9.48.1 (2019-03-04)<small> 2019-03-04 </small> </h1> <ul> <li><p>Add the function ‘logLik.mkinfit’ which makes it possible to calculate an AIC for mkinfit objects</p></li> @@ -314,9 +335,9 @@ <li><p>‘nafta’: Add evaluations according to the NAFTA guidance</p></li> </ul> </div> - <div id="mkin-0-9-47-5-2018-09-14" class="section level1"> + <div id="mkin-09475-2018-09-14" class="section level1"> <h1 class="page-header" data-toc-text="0.9.47.5"> -<a href="#mkin-0-9-47-5-2018-09-14" class="anchor"></a>mkin 0.9.47.5 (2018-09-14)<small> 2018-09-14 </small> +<a href="#mkin-09475-2018-09-14" class="anchor"></a>mkin 0.9.47.5 (2018-09-14)<small> 2018-09-14 </small> </h1> <ul> <li><p>Make the two-component error model stop in cases where it is inadequate to avoid nls crashes on windows</p></li> @@ -324,27 +345,27 @@ <li><p>Exclude more example code from testing on CRAN to avoid NOTES from long execution times</p></li> </ul> </div> - <div id="mkin-0-9-47-3" class="section level1"> + <div id="mkin-09473" class="section level1"> <h1 class="page-header" data-toc-text="0.9.47.3"> -<a href="#mkin-0-9-47-3" class="anchor"></a>mkin 0.9.47.3<small> Unreleased </small> +<a href="#mkin-09473" class="anchor"></a>mkin 0.9.47.3<small> Unreleased </small> </h1> <ul> <li><p>‘mkinfit’: Improve fitting the error model for reweight.method = ‘tc’. Add ‘manual’ to possible arguments for ‘weight’</p></li> <li><p>Test that FOCUS_2006_C can be evaluated with DFOP and reweight.method = ‘tc’</p></li> </ul> </div> - <div id="mkin-0-9-47-2-2018-07-19" class="section level1"> + <div id="mkin-09472-2018-07-19" class="section level1"> <h1 class="page-header" data-toc-text="0.9.47.2"> -<a href="#mkin-0-9-47-2-2018-07-19" class="anchor"></a>mkin 0.9.47.2 (2018-07-19)<small> 2018-07-19 </small> +<a href="#mkin-09472-2018-07-19" class="anchor"></a>mkin 0.9.47.2 (2018-07-19)<small> 2018-07-19 </small> </h1> <ul> <li><p>‘sigma_twocomp’: Rename ‘sigma_rl’ to ‘sigma_twocomp’ as the Rocke and Lorenzato model assumes lognormal distribution for large y. Correct references to the Rocke and Lorenzato model accordingly.</p></li> <li><p>‘mkinfit’: Use 1.1 as starting value for N parameter of IORE models to obtain convergence in more difficult cases. Show parameter names when ‘trace_parms’ is ‘TRUE’.</p></li> </ul> </div> - <div id="mkin-0-9-47-1-2018-02-06" class="section level1"> + <div id="mkin-09471-2018-02-06" class="section level1"> <h1 class="page-header" data-toc-text="0.9.47.1"> -<a href="#mkin-0-9-47-1-2018-02-06" class="anchor"></a>mkin 0.9.47.1 (2018-02-06)<small> 2018-02-06 </small> +<a href="#mkin-09471-2018-02-06" class="anchor"></a>mkin 0.9.47.1 (2018-02-06)<small> 2018-02-06 </small> </h1> <ul> <li><p>Skip some tests on CRAN and winbuilder to avoid timeouts</p></li> @@ -355,27 +376,27 @@ <li><p>‘summary.mkinfit’: Show versions of mkin and R used for fitting (not the ones used for the summary) if the fit was generated with mkin >= 0.9.47.1</p></li> </ul> </div> - <div id="mkin-0-9-46-3-2017-11-16" class="section level1"> + <div id="mkin-09463-2017-11-16" class="section level1"> <h1 class="page-header" data-toc-text="0.9.46.3"> -<a href="#mkin-0-9-46-3-2017-11-16" class="anchor"></a>mkin 0.9.46.3 (2017-11-16)<small> 2017-11-16 </small> +<a href="#mkin-09463-2017-11-16" class="anchor"></a>mkin 0.9.46.3 (2017-11-16)<small> 2017-11-16 </small> </h1> <ul> <li><p><code>README.md</code>, <code>vignettes/mkin.Rmd</code>: URLs were updated</p></li> <li><p><code>synthetic_data_for_UBA</code>: Add the code used to generate the data in the interest of reproducibility</p></li> </ul> </div> - <div id="mkin-0-9-46-2-2017-10-10" class="section level1"> + <div id="mkin-09462-2017-10-10" class="section level1"> <h1 class="page-header" data-toc-text="0.9.46.2"> -<a href="#mkin-0-9-46-2-2017-10-10" class="anchor"></a>mkin 0.9.46.2 (2017-10-10)<small> 2017-10-10 </small> +<a href="#mkin-09462-2017-10-10" class="anchor"></a>mkin 0.9.46.2 (2017-10-10)<small> 2017-10-10 </small> </h1> <ul> <li><p>Converted the vignette FOCUS_Z from tex/pdf to markdown/html</p></li> <li><p><code>DESCRIPTION</code>: Add ORCID</p></li> </ul> </div> - <div id="mkin-0-9-46-1-2017-09-14" class="section level1"> + <div id="mkin-09461-2017-09-14" class="section level1"> <h1 class="page-header" data-toc-text="0.9.46.1"> -<a href="#mkin-0-9-46-1-2017-09-14" class="anchor"></a>mkin 0.9.46.1 (2017-09-14)<small> 2017-09-14 </small> +<a href="#mkin-09461-2017-09-14" class="anchor"></a>mkin 0.9.46.1 (2017-09-14)<small> 2017-09-14 </small> </h1> <ul> <li><p><code>plot.mkinfit</code>: Fix scaling of residual plots for the case of separate plots for each observed variable</p></li> @@ -383,17 +404,17 @@ <li><p>Documentation updates</p></li> </ul> </div> - <div id="mkin-0-9-46-2017-07-24" class="section level1"> + <div id="mkin-0946-2017-07-24" class="section level1"> <h1 class="page-header" data-toc-text="0.9.46"> -<a href="#mkin-0-9-46-2017-07-24" class="anchor"></a>mkin 0.9.46 (2017-07-24)<small> 2017-07-29 </small> +<a href="#mkin-0946-2017-07-24" class="anchor"></a>mkin 0.9.46 (2017-07-24)<small> 2017-07-29 </small> </h1> <ul> <li>Remove <code>test_FOMC_ill-defined.R</code> as it is too platform dependent</li> </ul> </div> - <div id="mkin-0-9-45-2-2017-07-24" class="section level1"> + <div id="mkin-09452-2017-07-24" class="section level1"> <h1 class="page-header" data-toc-text="0.9.45.2"> -<a href="#mkin-0-9-45-2-2017-07-24" class="anchor"></a>mkin 0.9.45.2 (2017-07-24)<small> 2017-07-22 </small> +<a href="#mkin-09452-2017-07-24" class="anchor"></a>mkin 0.9.45.2 (2017-07-24)<small> 2017-07-22 </small> </h1> <ul> <li><p>Rename <code>twa</code> to <code>max_twa_parent</code> to avoid conflict with <code>twa</code> from my <code>pfm</code> package</p></li> @@ -402,9 +423,9 @@ <li><p>Switch from <code>microbenchmark</code> to <code>rbenchmark</code> as the former is not supported on all platforms</p></li> </ul> </div> - <div id="mkin-0-9-45-1-2016-12-20" class="section level1"> + <div id="mkin-09451-2016-12-20" class="section level1"> <h1 class="page-header" data-toc-text="0.9.45.1"> -<a href="#mkin-0-9-45-1-2016-12-20" class="anchor"></a>mkin 0.9.45.1 (2016-12-20)<small> Unreleased </small> +<a href="#mkin-09451-2016-12-20" class="anchor"></a>mkin 0.9.45.1 (2016-12-20)<small> Unreleased </small> </h1> <div id="new-features" class="section level2"> <h2 class="hasAnchor"> @@ -414,9 +435,9 @@ </ul> </div> </div> - <div id="mkin-0-9-45-2016-12-08" class="section level1"> + <div id="mkin-0945-2016-12-08" class="section level1"> <h1 class="page-header" data-toc-text="0.9.45"> -<a href="#mkin-0-9-45-2016-12-08" class="anchor"></a>mkin 0.9.45 (2016-12-08)<small> 2016-12-08 </small> +<a href="#mkin-0945-2016-12-08" class="anchor"></a>mkin 0.9.45 (2016-12-08)<small> 2016-12-08 </small> </h1> <div id="minor-changes" class="section level2"> <h2 class="hasAnchor"> @@ -428,9 +449,9 @@ </ul> </div> </div> - <div id="mkin-0-9-44-2016-06-29" class="section level1"> + <div id="mkin-0944-2016-06-29" class="section level1"> <h1 class="page-header" data-toc-text="0.9.44"> -<a href="#mkin-0-9-44-2016-06-29" class="anchor"></a>mkin 0.9.44 (2016-06-29)<small> 2016-06-29 </small> +<a href="#mkin-0944-2016-06-29" class="anchor"></a>mkin 0.9.44 (2016-06-29)<small> 2016-06-29 </small> </h1> <div id="bug-fixes" class="section level2"> <h2 class="hasAnchor"> @@ -440,9 +461,9 @@ </ul> </div> </div> - <div id="mkin-0-9-43-2016-06-28" class="section level1"> + <div id="mkin-0943-2016-06-28" class="section level1"> <h1 class="page-header" data-toc-text="0.9.43"> -<a href="#mkin-0-9-43-2016-06-28" class="anchor"></a>mkin 0.9.43 (2016-06-28)<small> 2016-06-28 </small> +<a href="#mkin-0943-2016-06-28" class="anchor"></a>mkin 0.9.43 (2016-06-28)<small> 2016-06-28 </small> </h1> <div id="major-changes" class="section level2"> <h2 class="hasAnchor"> @@ -479,9 +500,9 @@ </ul> </div> </div> - <div id="mkin-0-9-42-2016-03-25" class="section level1"> + <div id="mkin-0942-2016-03-25" class="section level1"> <h1 class="page-header" data-toc-text="0.9.42"> -<a href="#mkin-0-9-42-2016-03-25" class="anchor"></a>mkin 0.9.42 (2016-03-25)<small> 2016-03-25 </small> +<a href="#mkin-0942-2016-03-25" class="anchor"></a>mkin 0.9.42 (2016-03-25)<small> 2016-03-25 </small> </h1> <div id="major-changes-1" class="section level2"> <h2 class="hasAnchor"> @@ -500,9 +521,9 @@ </ul> </div> </div> - <div id="mkin-0-9-41-2015-11-09" class="section level1"> + <div id="mkin-09-41-2015-11-09" class="section level1"> <h1 class="page-header" data-toc-text="0.9-41"> -<a href="#mkin-0-9-41-2015-11-09" class="anchor"></a>mkin 0.9-41 (2015-11-09)<small> 2015-11-09 </small> +<a href="#mkin-09-41-2015-11-09" class="anchor"></a>mkin 0.9-41 (2015-11-09)<small> 2015-11-09 </small> </h1> <div id="minor-changes-3" class="section level2"> <h2 class="hasAnchor"> @@ -523,9 +544,9 @@ </ul> </div> </div> - <div id="mkin-0-9-40-2015-07-21" class="section level1"> + <div id="mkin-09-40-2015-07-21" class="section level1"> <h1 class="page-header" data-toc-text="0.9-40"> -<a href="#mkin-0-9-40-2015-07-21" class="anchor"></a>mkin 0.9-40 (2015-07-21)<small> 2015-07-21 </small> +<a href="#mkin-09-40-2015-07-21" class="anchor"></a>mkin 0.9-40 (2015-07-21)<small> 2015-07-21 </small> </h1> <div id="bug-fixes-3" class="section level2"> <h2 class="hasAnchor"> @@ -544,9 +565,9 @@ </ul> </div> </div> - <div id="mkin-0-9-39-2015-06-26" class="section level1"> + <div id="mkin-09-39-2015-06-26" class="section level1"> <h1 class="page-header" data-toc-text="0.9-39"> -<a href="#mkin-0-9-39-2015-06-26" class="anchor"></a>mkin 0.9-39 (2015-06-26)<small> 2015-06-26 </small> +<a href="#mkin-09-39-2015-06-26" class="anchor"></a>mkin 0.9-39 (2015-06-26)<small> 2015-06-26 </small> </h1> <div id="major-changes-2" class="section level2"> <h2 class="hasAnchor"> @@ -565,9 +586,9 @@ </ul> </div> </div> - <div id="mkin-0-9-38-2015-06-24" class="section level1"> + <div id="mkin-09-38-2015-06-24" class="section level1"> <h1 class="page-header" data-toc-text="0.9-38"> -<a href="#mkin-0-9-38-2015-06-24" class="anchor"></a>mkin 0.9-38 (2015-06-24)<small> 2015-06-23 </small> +<a href="#mkin-09-38-2015-06-24" class="anchor"></a>mkin 0.9-38 (2015-06-24)<small> 2015-06-23 </small> </h1> <div id="minor-changes-4" class="section level2"> <h2 class="hasAnchor"> @@ -586,9 +607,9 @@ </ul> </div> </div> - <div id="mkin-0-9-36-2015-06-21" class="section level1"> + <div id="mkin-09-36-2015-06-21" class="section level1"> <h1 class="page-header" data-toc-text="0.9-36"> -<a href="#mkin-0-9-36-2015-06-21" class="anchor"></a>mkin 0.9-36 (2015-06-21)<small> 2015-06-21 </small> +<a href="#mkin-09-36-2015-06-21" class="anchor"></a>mkin 0.9-36 (2015-06-21)<small> 2015-06-21 </small> </h1> <div id="major-changes-3" class="section level2"> <h2 class="hasAnchor"> @@ -608,9 +629,9 @@ </ul> </div> </div> - <div id="mkin-0-9-35-2015-05-15" class="section level1"> + <div id="mkin-09-35-2015-05-15" class="section level1"> <h1 class="page-header" data-toc-text="0.9-35"> -<a href="#mkin-0-9-35-2015-05-15" class="anchor"></a>mkin 0.9-35 (2015-05-15)<small> 2015-05-15 </small> +<a href="#mkin-09-35-2015-05-15" class="anchor"></a>mkin 0.9-35 (2015-05-15)<small> 2015-05-15 </small> </h1> <div id="major-changes-4" class="section level2"> <h2 class="hasAnchor"> @@ -640,9 +661,9 @@ </ul> </div> </div> - <div id="mkin-0-9-34-2014-11-22" class="section level1"> + <div id="mkin-09-34-2014-11-22" class="section level1"> <h1 class="page-header" data-toc-text="0.9-34"> -<a href="#mkin-0-9-34-2014-11-22" class="anchor"></a>mkin 0.9-34 (2014-11-22)<small> 2014-11-22 </small> +<a href="#mkin-09-34-2014-11-22" class="anchor"></a>mkin 0.9-34 (2014-11-22)<small> 2014-11-22 </small> </h1> <div id="new-features-2" class="section level2"> <h2 class="hasAnchor"> @@ -662,9 +683,9 @@ </ul> </div> </div> - <div id="mkin-0-9-33-2014-10-22" class="section level1"> + <div id="mkin-09-33-2014-10-22" class="section level1"> <h1 class="page-header" data-toc-text="0.9-33"> -<a href="#mkin-0-9-33-2014-10-22" class="anchor"></a>mkin 0.9-33 (2014-10-22)<small> 2014-10-12 </small> +<a href="#mkin-09-33-2014-10-22" class="anchor"></a>mkin 0.9-33 (2014-10-22)<small> 2014-10-12 </small> </h1> <div id="new-features-3" class="section level2"> <h2 class="hasAnchor"> @@ -695,9 +716,9 @@ </ul> </div> </div> - <div id="mkin-0-9-32-2014-07-24" class="section level1"> + <div id="mkin-09-32-2014-07-24" class="section level1"> <h1 class="page-header" data-toc-text="0.9-32"> -<a href="#mkin-0-9-32-2014-07-24" class="anchor"></a>mkin 0.9-32 (2014-07-24)<small> 2014-07-24 </small> +<a href="#mkin-09-32-2014-07-24" class="anchor"></a>mkin 0.9-32 (2014-07-24)<small> 2014-07-24 </small> </h1> <div id="new-features-4" class="section level2"> <h2 class="hasAnchor"> @@ -705,7 +726,7 @@ <ul> <li><p>The number of degrees of freedom is difficult to define in the case of ilr transformation of formation fractions. Now for each source compartment the number of ilr parameters (=number of optimised parameters) is divided by the number of pathways to metabolites (=number of affected data series) which leads to fractional degrees of freedom in some cases.</p></li> <li><p>The default for the initial value for the first state value is now taken from the mean of the observations at time zero, if available.</p></li> -<li><p>The kinetic model can alternatively be specified with a shorthand name for parent only degradation models, e.g. <code>SFO</code>, or <code>DFOP</code>.</p></li> +<li><p>The kinetic model can alternatively be specified with a shorthand name for parent only degradation models, e.g. <code>SFO</code>, or <code>DFOP</code>.</p></li> <li><p>Optimisation method, number of model evaluations and time elapsed during optimisation are given in the summary of mkinfit objects.</p></li> <li><p>The maximum number of iterations in the optimisation algorithm can be specified using the argument <code>maxit.modFit</code> to the mkinfit function.</p></li> <li><p>mkinfit gives a warning when the fit does not converge (does not apply to SANN method). This warning is included in the summary.</p></li> @@ -732,9 +753,9 @@ </ul> </div> </div> - <div id="mkin-0-9-31-2014-07-14" class="section level1"> + <div id="mkin-09-31-2014-07-14" class="section level1"> <h1 class="page-header" data-toc-text="0.9-31"> -<a href="#mkin-0-9-31-2014-07-14" class="anchor"></a>mkin 0.9-31 (2014-07-14)<small> 2014-07-14 </small> +<a href="#mkin-09-31-2014-07-14" class="anchor"></a>mkin 0.9-31 (2014-07-14)<small> 2014-07-14 </small> </h1> <div id="bug-fixes-9" class="section level2"> <h2 class="hasAnchor"> @@ -744,9 +765,9 @@ </ul> </div> </div> - <div id="mkin-0-9-30-2014-07-11" class="section level1"> + <div id="mkin-09-30-2014-07-11" class="section level1"> <h1 class="page-header" data-toc-text="0.9-30"> -<a href="#mkin-0-9-30-2014-07-11" class="anchor"></a>mkin 0.9-30 (2014-07-11)<small> 2014-07-11 </small> +<a href="#mkin-09-30-2014-07-11" class="anchor"></a>mkin 0.9-30 (2014-07-11)<small> 2014-07-11 </small> </h1> <div id="new-features-5" class="section level2"> <h2 class="hasAnchor"> @@ -759,7 +780,7 @@ <h2 class="hasAnchor"> <a href="#major-changes-5" class="anchor"></a>Major changes</h2> <ul> -<li><p>The original and the transformed parameters now have different names (e.g. <code>k_parent</code> and <code>log_k_parent</code>. They also differ in how many they are when we have formation fractions but no pathway to sink.</p></li> +<li><p>The original and the transformed parameters now have different names (e.g. <code>k_parent</code> and <code>log_k_parent</code>. They also differ in how many they are when we have formation fractions but no pathway to sink.</p></li> <li><p>The order of some of the information blocks in <code>print.summary.mkinfit.R()</code> has been ordered in a more logical way.</p></li> </ul> </div> @@ -776,9 +797,9 @@ </ul> </div> </div> - <div id="mkin-0-9-29-2014-06-27" class="section level1"> + <div id="mkin-09-29-2014-06-27" class="section level1"> <h1 class="page-header" data-toc-text="0.9-29"> -<a href="#mkin-0-9-29-2014-06-27" class="anchor"></a>mkin 0.9-29 (2014-06-27)<small> 2014-06-27 </small> +<a href="#mkin-09-29-2014-06-27" class="anchor"></a>mkin 0.9-29 (2014-06-27)<small> 2014-06-27 </small> </h1> <ul> <li><p>R/mkinresplot.R: Make it possible to specify <code>xlim</code></p></li> @@ -786,9 +807,9 @@ <li><p>R/endpoints.R, man/endpoints.Rd: Calculate additional (pseudo)-DT50 values for FOMC, DFOP, HS and SFORB. Avoid calculation of formation fractions from rate constants when they are directly fitted</p></li> </ul> </div> - <div id="mkin-0-9-28-2014-05-20" class="section level1"> + <div id="mkin-09-28-2014-05-20" class="section level1"> <h1 class="page-header" data-toc-text="0.9-28"> -<a href="#mkin-0-9-28-2014-05-20" class="anchor"></a>mkin 0.9-28 (2014-05-20)<small> 2014-05-20 </small> +<a href="#mkin-09-28-2014-05-20" class="anchor"></a>mkin 0.9-28 (2014-05-20)<small> 2014-05-20 </small> </h1> <ul> <li><p>Do not backtransform confidence intervals for formation fractions if more than one compound is formed, as such parameters only define the pathways as a set</p></li> @@ -796,9 +817,9 @@ <li><p>Correct ‘isotropic’ into ‘isometric’ for the ilr transformation</p></li> </ul> </div> - <div id="mkin-0-9-27-2014-05-10" class="section level1"> + <div id="mkin-09-27-2014-05-10" class="section level1"> <h1 class="page-header" data-toc-text="0.9-27"> -<a href="#mkin-0-9-27-2014-05-10" class="anchor"></a>mkin 0.9-27 (2014-05-10)<small> 2014-05-10 </small> +<a href="#mkin-09-27-2014-05-10" class="anchor"></a>mkin 0.9-27 (2014-05-10)<small> 2014-05-10 </small> </h1> <ul> <li><p>Fork the GUI into a separate package <a href="https://github.com/jranke/gmkin">gmkin</a></p></li> @@ -820,9 +841,9 @@ <li><p>Add gmkin workspace datasets FOCUS_2006_gmkin and FOCUS_2006_Z_gmkin</p></li> </ul> </div> - <div id="mkin-0-9-24-2013-11-06" class="section level1"> + <div id="mkin-09-24-2013-11-06" class="section level1"> <h1 class="page-header" data-toc-text="0.9-24"> -<a href="#mkin-0-9-24-2013-11-06" class="anchor"></a>mkin 0.9-24 (2013-11-06)<small> 2013-11-06 </small> +<a href="#mkin-09-24-2013-11-06" class="anchor"></a>mkin 0.9-24 (2013-11-06)<small> 2013-11-06 </small> </h1> <ul> <li><p>Bugfix re-enabling the fixing of any combination of initial values for state variables</p></li> @@ -830,9 +851,9 @@ <li><p>Backtransform fixed ODE parameters for the summary</p></li> </ul> </div> - <div id="mkin-0-9-22-2013-10-26" class="section level1"> + <div id="mkin-09-22-2013-10-26" class="section level1"> <h1 class="page-header" data-toc-text="0.9-22"> -<a href="#mkin-0-9-22-2013-10-26" class="anchor"></a>mkin 0.9-22 (2013-10-26)<small> 2013-10-26 </small> +<a href="#mkin-09-22-2013-10-26" class="anchor"></a>mkin 0.9-22 (2013-10-26)<small> 2013-10-26 </small> </h1> <ul> <li><p>Get rid of the optimisation step in <code>mkinerrmin</code> - this was unnecessary. Thanks to KinGUII for the inspiration - actually this is equation 6-2 in FOCUS kinetics p. 91 that I had overlooked originally</p></li> diff --git a/docs/dev/pkgdown.yml b/docs/dev/pkgdown.yml index 2963e810..f9b16e29 100644 --- a/docs/dev/pkgdown.yml +++ b/docs/dev/pkgdown.yml @@ -1,4 +1,4 @@ -pandoc: 2.2.1 +pandoc: 2.9.2.1 pkgdown: 1.6.1 pkgdown_sha: ~ articles: @@ -10,7 +10,7 @@ articles: web_only/NAFTA_examples: NAFTA_examples.html web_only/benchmarks: benchmarks.html web_only/compiled_models: compiled_models.html -last_built: 2021-01-25T13:41Z +last_built: 2021-02-06T17:26Z urls: reference: https://pkgdown.jrwb.de/mkin/reference article: https://pkgdown.jrwb.de/mkin/articles diff --git a/docs/dev/reference/Rplot001.png b/docs/dev/reference/Rplot001.png Binary files differindex bca41e2c..17a35806 100644 --- a/docs/dev/reference/Rplot001.png +++ b/docs/dev/reference/Rplot001.png diff --git a/docs/dev/reference/Rplot003.png b/docs/dev/reference/Rplot003.png Binary files differindex ff6bc722..2b011ec1 100644 --- a/docs/dev/reference/Rplot003.png +++ b/docs/dev/reference/Rplot003.png diff --git a/docs/dev/reference/Rplot005.png b/docs/dev/reference/Rplot005.png Binary files differindex 5e675828..8c91d61e 100644 --- a/docs/dev/reference/Rplot005.png +++ b/docs/dev/reference/Rplot005.png diff --git a/docs/dev/reference/Rplot006.png b/docs/dev/reference/Rplot006.png Binary files differindex da52f580..730a7481 100644 --- a/docs/dev/reference/Rplot006.png +++ b/docs/dev/reference/Rplot006.png diff --git a/docs/dev/reference/confint.mkinfit.html b/docs/dev/reference/confint.mkinfit.html index 515a7c9e..89bb3d89 100644 --- a/docs/dev/reference/confint.mkinfit.html +++ b/docs/dev/reference/confint.mkinfit.html @@ -79,7 +79,7 @@ method of Venzon and Moolgavkar (1988)." /> </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -128,7 +128,7 @@ method of Venzon and Moolgavkar (1988)." /> <ul class="nav navbar-nav navbar-right"> <li> <a href="https://github.com/jranke/mkin/"> - <span class="fab fa fab fa-github fa-lg"></span> + <span class="fab fa-github fa-lg"></span> </a> </li> @@ -273,68 +273,69 @@ Profile-Likelihood Based Confidence Intervals, Applied Statistics, 37, <span class='kw'>if</span> <span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/identical.html'>identical</a></span><span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/Sys.getenv.html'>Sys.getenv</a></span><span class='op'>(</span><span class='st'>"NOT_CRAN"</span><span class='op'>)</span>, <span class='st'>"true"</span><span class='op'>)</span><span class='op'>)</span> <span class='op'>{</span> <span class='va'>n_cores</span> <span class='op'><-</span> <span class='fu'>parallel</span><span class='fu'>::</span><span class='fu'><a href='https://rdrr.io/r/parallel/detectCores.html'>detectCores</a></span><span class='op'>(</span><span class='op'>)</span> <span class='op'>-</span> <span class='fl'>1</span> <span class='op'>}</span> <span class='kw'>else</span> <span class='op'>{</span> - <span class='va'>n_cores</span> <span class='op'><-</span> <span class='fl'>1</span> + <span class='va'>n_cores</span> <span class='op'><-</span> <span class='fl'>1</span> <span class='op'>}</span> <span class='kw'>if</span> <span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/Sys.getenv.html'>Sys.getenv</a></span><span class='op'>(</span><span class='st'>"TRAVIS"</span><span class='op'>)</span> <span class='op'>!=</span> <span class='st'>""</span><span class='op'>)</span> <span class='va'>n_cores</span> <span class='op'>=</span> <span class='fl'>1</span> <span class='kw'>if</span> <span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/Sys.info.html'>Sys.info</a></span><span class='op'>(</span><span class='op'>)</span><span class='op'>[</span><span class='st'>"sysname"</span><span class='op'>]</span> <span class='op'>==</span> <span class='st'>"Windows"</span><span class='op'>)</span> <span class='va'>n_cores</span> <span class='op'>=</span> <span class='fl'>1</span> -<span class='va'>SFO_SFO</span> <span class='op'><-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span>parent <span class='op'>=</span> <span class='fu'><a href='mkinmod.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span>, <span class='st'>"m1"</span><span class='op'>)</span>, m1 <span class='op'>=</span> <span class='fu'><a href='mkinmod.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span><span class='op'>)</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> +<span class='va'>SFO_SFO</span> <span class='op'><-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span>parent <span class='op'>=</span> <span class='fu'><a href='mkinmod.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span>, <span class='st'>"m1"</span><span class='op'>)</span>, m1 <span class='op'>=</span> <span class='fu'><a href='mkinmod.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span><span class='op'>)</span>, + use_of_ff <span class='op'>=</span> <span class='st'>"min"</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> <span class='va'>SFO_SFO.ff</span> <span class='op'><-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span>parent <span class='op'>=</span> <span class='fu'><a href='mkinmod.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span>, <span class='st'>"m1"</span><span class='op'>)</span>, m1 <span class='op'>=</span> <span class='fu'><a href='mkinmod.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span><span class='op'>)</span>, use_of_ff <span class='op'>=</span> <span class='st'>"max"</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> <span class='va'>f_d_1</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='fu'><a href='https://rdrr.io/r/base/subset.html'>subset</a></span><span class='op'>(</span><span class='va'>FOCUS_2006_D</span>, <span class='va'>value</span> <span class='op'>!=</span> <span class='fl'>0</span><span class='op'>)</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> <span class='fu'><a href='https://rdrr.io/r/base/system.time.html'>system.time</a></span><span class='op'>(</span><span class='va'>ci_profile</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_d_1</span>, method <span class='op'>=</span> <span class='st'>"profile"</span>, cores <span class='op'>=</span> <span class='fl'>1</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span><span class='op'>)</span> </div><div class='output co'>#> user system elapsed -#> 3.900 0.929 3.548 </div><div class='input'><span class='co'># Using more cores does not save much time here, as parent_0 takes up most of the time</span> +#> 4.258 0.916 3.889 </div><div class='input'><span class='co'># Using more cores does not save much time here, as parent_0 takes up most of the time</span> <span class='co'># If we additionally exclude parent_0 (the confidence of which is often of</span> -<span class='co'># minor interest), we get a nice performance improvement from about 50</span> -<span class='co'># seconds to about 12 seconds if we use at least four cores</span> +<span class='co'># minor interest), we get a nice performance improvement if we use at least 4 cores</span> <span class='fu'><a href='https://rdrr.io/r/base/system.time.html'>system.time</a></span><span class='op'>(</span><span class='va'>ci_profile_no_parent_0</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_d_1</span>, method <span class='op'>=</span> <span class='st'>"profile"</span>, <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span><span class='st'>"k_parent_sink"</span>, <span class='st'>"k_parent_m1"</span>, <span class='st'>"k_m1_sink"</span>, <span class='st'>"sigma"</span><span class='op'>)</span>, cores <span class='op'>=</span> <span class='va'>n_cores</span><span class='op'>)</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='message'>Profiling the likelihood</span></div><div class='output co'>#> <span class='warning'>Warning: scheduled cores 3, 2, 1 encountered errors in user code, all values of the jobs will be affected</span></div><div class='output co'>#> <span class='error'>Error in dimnames(x) <- dn: length of 'dimnames' [2] not equal to array extent</span></div><div class='output co'>#> <span class='message'>Timing stopped at: 0.009 0.034 0.257</span></div><div class='input'><span class='va'>ci_profile</span> -</div><div class='output co'>#> 2.5% 97.5% -#> parent_0 96.456003640 1.027703e+02 -#> k_parent 0.090911032 1.071578e-01 -#> k_m1 0.003892606 6.702775e-03 -#> f_parent_to_m1 0.471328495 5.611550e-01 -#> sigma 2.535612399 3.985263e+00</div><div class='input'><span class='va'>ci_quadratic_transformed</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_d_1</span>, method <span class='op'>=</span> <span class='st'>"quadratic"</span><span class='op'>)</span> +</div><div class='output co'>#> <span class='message'>Profiling the likelihood</span></div><div class='output co'>#> user system elapsed +#> 1.459 0.088 0.907 </div><div class='input'><span class='va'>ci_profile</span> +</div><div class='output co'>#> 2.5% 97.5% +#> parent_0 96.456003640 1.027703e+02 +#> k_parent_sink 0.040762501 5.549764e-02 +#> k_parent_m1 0.046786482 5.500879e-02 +#> k_m1_sink 0.003892605 6.702778e-03 +#> sigma 2.535612399 3.985263e+00</div><div class='input'><span class='va'>ci_quadratic_transformed</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_d_1</span>, method <span class='op'>=</span> <span class='st'>"quadratic"</span><span class='op'>)</span> <span class='va'>ci_quadratic_transformed</span> -</div><div class='output co'>#> 2.5% 97.5% -#> parent_0 96.403833585 102.79311650 -#> k_parent 0.090823771 0.10725430 -#> k_m1 0.004012219 0.00689755 -#> f_parent_to_m1 0.469118824 0.55959615 -#> sigma 2.396089689 3.85491806</div><div class='input'><span class='va'>ci_quadratic_untransformed</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_d_1</span>, method <span class='op'>=</span> <span class='st'>"quadratic"</span>, transformed <span class='op'>=</span> <span class='cn'>FALSE</span><span class='op'>)</span> +</div><div class='output co'>#> 2.5% 97.5% +#> parent_0 96.403841640 1.027931e+02 +#> k_parent_sink 0.041033378 5.596269e-02 +#> k_parent_m1 0.046777902 5.511931e-02 +#> k_m1_sink 0.004012217 6.897547e-03 +#> sigma 2.396089689 3.854918e+00</div><div class='input'><span class='va'>ci_quadratic_untransformed</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_d_1</span>, method <span class='op'>=</span> <span class='st'>"quadratic"</span>, transformed <span class='op'>=</span> <span class='cn'>FALSE</span><span class='op'>)</span> <span class='va'>ci_quadratic_untransformed</span> -</div><div class='output co'>#> 2.5% 97.5% -#> parent_0 96.403833589 1.027931e+02 -#> k_parent 0.090491913 1.069035e-01 -#> k_m1 0.003835485 6.685823e-03 -#> f_parent_to_m1 0.469113477 5.598387e-01 -#> sigma 2.396089689 3.854918e+00</div><div class='input'><span class='co'># Against the expectation based on Bates and Watts (1988), the confidence</span> +</div><div class='output co'>#> 2.5% 97.5% +#> parent_0 96.403841645 102.79312449 +#> k_parent_sink 0.040485331 0.05535491 +#> k_parent_m1 0.046611582 0.05494364 +#> k_m1_sink 0.003835483 0.00668582 +#> sigma 2.396089689 3.85491806</div><div class='input'><span class='co'># Against the expectation based on Bates and Watts (1988), the confidence</span> <span class='co'># intervals based on the internal parameter transformation are less</span> <span class='co'># congruent with the likelihood based intervals. Note the superiority of the</span> <span class='co'># interval based on the untransformed fit for k_m1_sink</span> <span class='va'>rel_diffs_transformed</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/base/MathFun.html'>abs</a></span><span class='op'>(</span><span class='op'>(</span><span class='va'>ci_quadratic_transformed</span> <span class='op'>-</span> <span class='va'>ci_profile</span><span class='op'>)</span><span class='op'>/</span><span class='va'>ci_profile</span><span class='op'>)</span> <span class='va'>rel_diffs_untransformed</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/base/MathFun.html'>abs</a></span><span class='op'>(</span><span class='op'>(</span><span class='va'>ci_quadratic_untransformed</span> <span class='op'>-</span> <span class='va'>ci_profile</span><span class='op'>)</span><span class='op'>/</span><span class='va'>ci_profile</span><span class='op'>)</span> <span class='va'>rel_diffs_transformed</span> <span class='op'><</span> <span class='va'>rel_diffs_untransformed</span> -</div><div class='output co'>#> 2.5% 97.5% -#> parent_0 FALSE FALSE -#> k_parent TRUE TRUE -#> k_m1 FALSE FALSE -#> f_parent_to_m1 TRUE FALSE -#> sigma TRUE FALSE</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/base/Round.html'>signif</a></span><span class='op'>(</span><span class='va'>rel_diffs_transformed</span>, <span class='fl'>3</span><span class='op'>)</span> -</div><div class='output co'>#> 2.5% 97.5% -#> parent_0 0.000541 0.000222 -#> k_parent 0.000960 0.000900 -#> k_m1 0.030700 0.029100 -#> f_parent_to_m1 0.004690 0.002780 -#> sigma 0.055000 0.032700</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/base/Round.html'>signif</a></span><span class='op'>(</span><span class='va'>rel_diffs_untransformed</span>, <span class='fl'>3</span><span class='op'>)</span> -</div><div class='output co'>#> 2.5% 97.5% -#> parent_0 0.000541 0.000222 -#> k_parent 0.004610 0.002370 -#> k_m1 0.014700 0.002530 -#> f_parent_to_m1 0.004700 0.002350 -#> sigma 0.055000 0.032700</div><div class='input'> +</div><div class='output co'>#> 2.5% 97.5% +#> parent_0 FALSE FALSE +#> k_parent_sink TRUE FALSE +#> k_parent_m1 TRUE FALSE +#> k_m1_sink FALSE FALSE +#> sigma FALSE FALSE</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/base/Round.html'>signif</a></span><span class='op'>(</span><span class='va'>rel_diffs_transformed</span>, <span class='fl'>3</span><span class='op'>)</span> +</div><div class='output co'>#> 2.5% 97.5% +#> parent_0 0.000541 0.000222 +#> k_parent_sink 0.006650 0.008380 +#> k_parent_m1 0.000183 0.002010 +#> k_m1_sink 0.030700 0.029100 +#> sigma 0.055000 0.032700</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/base/Round.html'>signif</a></span><span class='op'>(</span><span class='va'>rel_diffs_untransformed</span>, <span class='fl'>3</span><span class='op'>)</span> +</div><div class='output co'>#> 2.5% 97.5% +#> parent_0 0.000541 0.000222 +#> k_parent_sink 0.006800 0.002570 +#> k_parent_m1 0.003740 0.001180 +#> k_m1_sink 0.014700 0.002530 +#> sigma 0.055000 0.032700</div><div class='input'> <span class='co'># Investigate a case with formation fractions</span> <span class='va'>f_d_2</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO.ff</span>, <span class='fu'><a href='https://rdrr.io/r/base/subset.html'>subset</a></span><span class='op'>(</span><span class='va'>FOCUS_2006_D</span>, <span class='va'>value</span> <span class='op'>!=</span> <span class='fl'>0</span><span class='op'>)</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> @@ -348,14 +349,14 @@ Profile-Likelihood Based Confidence Intervals, Applied Statistics, 37, #> sigma 2.535612399 3.985263e+00</div><div class='input'><span class='va'>ci_quadratic_transformed_ff</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_d_2</span>, method <span class='op'>=</span> <span class='st'>"quadratic"</span><span class='op'>)</span> <span class='va'>ci_quadratic_transformed_ff</span> </div><div class='output co'>#> 2.5% 97.5% -#> parent_0 96.403833585 102.79311650 +#> parent_0 96.403833578 102.79311649 #> k_parent 0.090823771 0.10725430 #> k_m1 0.004012219 0.00689755 #> f_parent_to_m1 0.469118824 0.55959615 #> sigma 2.396089689 3.85491806</div><div class='input'><span class='va'>ci_quadratic_untransformed_ff</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_d_2</span>, method <span class='op'>=</span> <span class='st'>"quadratic"</span>, transformed <span class='op'>=</span> <span class='cn'>FALSE</span><span class='op'>)</span> <span class='va'>ci_quadratic_untransformed_ff</span> </div><div class='output co'>#> 2.5% 97.5% -#> parent_0 96.403833589 1.027931e+02 +#> parent_0 96.403833583 1.027931e+02 #> k_parent 0.090491913 1.069035e-01 #> k_m1 0.003835485 6.685823e-03 #> f_parent_to_m1 0.469113477 5.598387e-01 @@ -373,15 +374,15 @@ Profile-Likelihood Based Confidence Intervals, Applied Statistics, 37, #> f_parent_to_m1 TRUE FALSE #> sigma TRUE FALSE</div><div class='input'><span class='va'>rel_diffs_transformed_ff</span> </div><div class='output co'>#> 2.5% 97.5% -#> parent_0 0.0005408689 0.0002217234 +#> parent_0 0.0005408690 0.0002217233 #> k_parent 0.0009598532 0.0009001864 -#> k_m1 0.0307283044 0.0290588365 -#> f_parent_to_m1 0.0046881768 0.0027780063 +#> k_m1 0.0307283041 0.0290588361 +#> f_parent_to_m1 0.0046881769 0.0027780063 #> sigma 0.0550252516 0.0327066836</div><div class='input'><span class='va'>rel_diffs_untransformed_ff</span> </div><div class='output co'>#> 2.5% 97.5% -#> parent_0 0.0005408689 0.0002217233 -#> k_parent 0.0046102155 0.0023732281 -#> k_m1 0.0146740688 0.0025291817 +#> parent_0 0.0005408689 0.0002217232 +#> k_parent 0.0046102156 0.0023732281 +#> k_m1 0.0146740690 0.0025291820 #> f_parent_to_m1 0.0046995211 0.0023457712 #> sigma 0.0550252516 0.0327066836</div><div class='input'> <span class='co'># The profiling for the following fit does not finish in a reasonable time,</span> @@ -395,18 +396,18 @@ Profile-Likelihood Based Confidence Intervals, Applied Statistics, 37, error_model_algorithm <span class='op'>=</span> <span class='st'>"direct"</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> <span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_tc_2</span>, method <span class='op'>=</span> <span class='st'>"quadratic"</span><span class='op'>)</span> </div><div class='output co'>#> 2.5% 97.5% -#> parent_0 94.596126334 106.19944007 -#> k_M1 0.037605408 0.04490759 -#> k_M2 0.008568739 0.01087675 -#> f_parent_to_M1 0.021463787 0.62023881 -#> f_parent_to_M2 0.015166531 0.37975349 -#> k1 0.273897467 0.33388084 -#> k2 0.018614555 0.02250379 -#> g 0.671943606 0.73583278 -#> sigma_low 0.251283766 0.83992113 -#> rsd_high 0.040411014 0.07662005</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_tc_2</span>, <span class='st'>"parent_0"</span>, method <span class='op'>=</span> <span class='st'>"quadratic"</span><span class='op'>)</span> +#> parent_0 94.596039609 106.19954892 +#> k_M1 0.037605368 0.04490762 +#> k_M2 0.008568731 0.01087676 +#> f_parent_to_M1 0.021462489 0.62023882 +#> f_parent_to_M2 0.015165617 0.37975348 +#> k1 0.273897348 0.33388101 +#> k2 0.018614554 0.02250378 +#> g 0.671943411 0.73583305 +#> sigma_low 0.251283495 0.83992077 +#> rsd_high 0.040411024 0.07662008</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/stats/confint.html'>confint</a></span><span class='op'>(</span><span class='va'>f_tc_2</span>, <span class='st'>"parent_0"</span>, method <span class='op'>=</span> <span class='st'>"quadratic"</span><span class='op'>)</span> </div><div class='output co'>#> 2.5% 97.5% -#> parent_0 94.59613 106.1994</div><div class='input'><span class='co'># }</span> +#> parent_0 94.59604 106.1995</div><div class='input'><span class='co'># }</span> </div></pre> </div> <div class="col-md-3 hidden-xs hidden-sm" id="pkgdown-sidebar"> diff --git a/docs/dev/reference/endpoints.html b/docs/dev/reference/endpoints.html index db702c2e..a13e11a7 100644 --- a/docs/dev/reference/endpoints.html +++ b/docs/dev/reference/endpoints.html @@ -78,7 +78,7 @@ advantage that the SFORB model can also be used for metabolites." /> </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -127,7 +127,7 @@ advantage that the SFORB model can also be used for metabolites." /> <ul class="nav navbar-nav navbar-right"> <li> <a href="https://github.com/jranke/mkin/"> - <span class="fab fa fab fa-github fa-lg"></span> + <span class="fab fa-github fa-lg"></span> </a> </li> diff --git a/docs/dev/reference/index.html b/docs/dev/reference/index.html index e038ef5c..7e98aa50 100644 --- a/docs/dev/reference/index.html +++ b/docs/dev/reference/index.html @@ -71,7 +71,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -175,7 +175,7 @@ </tr><tr> <td> - <p><code><a href="mmkin.html">mmkin()</a></code> </p> + <p><code><a href="mmkin.html">mmkin()</a></code> <code><a href="mmkin.html">print(<i><mmkin></i>)</a></code> </p> </td> <td><p>Fit one or more kinetic models with one or more state variables to one or more datasets</p></td> @@ -297,12 +297,6 @@ of an mmkin object</p></td> <p><code><a href="AIC.mmkin.html">AIC(<i><mmkin></i>)</a></code> <code><a href="AIC.mmkin.html">BIC(<i><mmkin></i>)</a></code> </p> </td> <td><p>Calculate the AIC for a column of an mmkin object</p></td> - </tr><tr> - - <td> - <p><code><a href="print.mmkin.html">print(<i><mmkin></i>)</a></code> </p> - </td> - <td><p>Print method for mmkin objects</p></td> </tr> </tbody><tbody> <tr> diff --git a/docs/dev/reference/logLik.mkinfit.html b/docs/dev/reference/logLik.mkinfit.html index 66539dbd..82c0654f 100644 --- a/docs/dev/reference/logLik.mkinfit.html +++ b/docs/dev/reference/logLik.mkinfit.html @@ -76,7 +76,7 @@ the error model." /> </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -125,7 +125,7 @@ the error model." /> <ul class="nav navbar-nav navbar-right"> <li> <a href="https://github.com/jranke/mkin/"> - <span class="fab fa fab fa-github fa-lg"></span> + <span class="fab fa-github fa-lg"></span> </a> </li> @@ -196,11 +196,11 @@ and the fitted error model parameters.</p> parent <span class='op'>=</span> <span class='fu'><a href='mkinmod.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span>, to <span class='op'>=</span> <span class='st'>"m1"</span><span class='op'>)</span>, m1 <span class='op'>=</span> <span class='fu'><a href='mkinmod.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span><span class='op'>)</span> <span class='op'>)</span> -</div><div class='output co'>#> <span class='message'>Temporary DLL for differentials generated and loaded</span></div><div class='input'> <span class='va'>d_t</span> <span class='op'><-</span> <span class='va'>FOCUS_2006_D</span> +</div><div class='output co'>#> <span class='message'>Temporary DLL for differentials generated and loaded</span></div><div class='input'> <span class='va'>d_t</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/base/subset.html'>subset</a></span><span class='op'>(</span><span class='va'>FOCUS_2006_D</span>, <span class='va'>value</span> <span class='op'>!=</span> <span class='fl'>0</span><span class='op'>)</span> <span class='va'>f_nw</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>sfo_sfo</span>, <span class='va'>d_t</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> <span class='co'># no weighting (weights are unity)</span> -</div><div class='output co'>#> <span class='warning'>Warning: Observations with value of zero were removed from the data</span></div><div class='input'> <span class='va'>f_obs</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>sfo_sfo</span>, <span class='va'>d_t</span>, error_model <span class='op'>=</span> <span class='st'>"obs"</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='warning'>Warning: Observations with value of zero were removed from the data</span></div><div class='input'> <span class='va'>f_tc</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>sfo_sfo</span>, <span class='va'>d_t</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='warning'>Warning: Observations with value of zero were removed from the data</span></div><div class='input'> <span class='fu'><a href='https://rdrr.io/r/stats/AIC.html'>AIC</a></span><span class='op'>(</span><span class='va'>f_nw</span>, <span class='va'>f_obs</span>, <span class='va'>f_tc</span><span class='op'>)</span> + <span class='va'>f_obs</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/update.html'>update</a></span><span class='op'>(</span><span class='va'>f_nw</span>, error_model <span class='op'>=</span> <span class='st'>"obs"</span><span class='op'>)</span> + <span class='va'>f_tc</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/update.html'>update</a></span><span class='op'>(</span><span class='va'>f_nw</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span><span class='op'>)</span> + <span class='fu'><a href='https://rdrr.io/r/stats/AIC.html'>AIC</a></span><span class='op'>(</span><span class='va'>f_nw</span>, <span class='va'>f_obs</span>, <span class='va'>f_tc</span><span class='op'>)</span> </div><div class='output co'>#> df AIC #> f_nw 5 204.4486 #> f_obs 6 205.8727 diff --git a/docs/dev/reference/mkinresplot.html b/docs/dev/reference/mkinresplot.html index 4b2f6bea..2e10d5f6 100644 --- a/docs/dev/reference/mkinresplot.html +++ b/docs/dev/reference/mkinresplot.html @@ -75,7 +75,7 @@ argument show_residuals = TRUE." /> </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -124,7 +124,7 @@ argument show_residuals = TRUE." /> <ul class="nav navbar-nav navbar-right"> <li> <a href="https://github.com/jranke/mkin/"> - <span class="fab fa fab fa-github fa-lg"></span> + <span class="fab fa-github fa-lg"></span> </a> </li> @@ -242,7 +242,7 @@ lines of the mkinfit object, and <code><a href='plot.mkinfit.html'>plot_res</a>< combining the plot of the fit and the residual plot.</p></div> <h2 class="hasAnchor" id="author"><a class="anchor" href="#author"></a>Author</h2> - <p>Johannes Ranke</p> + <p>Johannes Ranke and Katrin Lindenberger</p> <h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2> <pre class="examples"><div class='input'> diff --git a/docs/dev/reference/mmkin-1.png b/docs/dev/reference/mmkin-1.png Binary files differindex 7b7da90a..0db3379f 100644 --- a/docs/dev/reference/mmkin-1.png +++ b/docs/dev/reference/mmkin-1.png diff --git a/docs/dev/reference/mmkin-2.png b/docs/dev/reference/mmkin-2.png Binary files differindex ce2b2af4..024a9892 100644 --- a/docs/dev/reference/mmkin-2.png +++ b/docs/dev/reference/mmkin-2.png diff --git a/docs/dev/reference/mmkin-3.png b/docs/dev/reference/mmkin-3.png Binary files differindex bb96f1b2..a23d7cb9 100644 --- a/docs/dev/reference/mmkin-3.png +++ b/docs/dev/reference/mmkin-3.png diff --git a/docs/dev/reference/mmkin-4.png b/docs/dev/reference/mmkin-4.png Binary files differindex 351b21aa..89975db5 100644 --- a/docs/dev/reference/mmkin-4.png +++ b/docs/dev/reference/mmkin-4.png diff --git a/docs/dev/reference/mmkin-5.png b/docs/dev/reference/mmkin-5.png Binary files differindex c1c05eea..a2f34983 100644 --- a/docs/dev/reference/mmkin-5.png +++ b/docs/dev/reference/mmkin-5.png diff --git a/docs/dev/reference/mmkin.html b/docs/dev/reference/mmkin.html index 651eb9a6..65c91adf 100644 --- a/docs/dev/reference/mmkin.html +++ b/docs/dev/reference/mmkin.html @@ -75,7 +75,7 @@ datasets specified in its first two arguments." /> </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -124,7 +124,7 @@ datasets specified in its first two arguments." /> <ul class="nav navbar-nav navbar-right"> <li> <a href="https://github.com/jranke/mkin/"> - <span class="fab fa fab fa-github fa-lg"></span> + <span class="fab fa-github fa-lg"></span> </a> </li> @@ -158,7 +158,10 @@ datasets specified in its first two arguments.</p> cores <span class='op'>=</span> <span class='fu'>parallel</span><span class='fu'>::</span><span class='fu'><a href='https://rdrr.io/r/parallel/detectCores.html'>detectCores</a></span><span class='op'>(</span><span class='op'>)</span>, cluster <span class='op'>=</span> <span class='cn'>NULL</span>, <span class='va'>...</span> -<span class='op'>)</span></pre> +<span class='op'>)</span> + +<span class='co'># S3 method for mmkin</span> +<span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>x</span>, <span class='va'>...</span><span class='op'>)</span></pre> <h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a>Arguments</h2> <table class="ref-arguments"> @@ -189,7 +192,11 @@ for parallel execution.</p></td> </tr> <tr> <th>...</th> - <td><p>Further arguments that will be passed to <code><a href='mkinfit.html'>mkinfit</a></code>.</p></td> + <td><p>Not used.</p></td> + </tr> + <tr> + <th>x</th> + <td><p>An mmkin object.</p></td> </tr> </table> @@ -227,19 +234,19 @@ plotting.</p></div> <span class='va'>time_default</span> </div><div class='output co'>#> user system elapsed -#> 4.968 0.427 1.342 </div><div class='input'><span class='va'>time_1</span> +#> 4.438 0.334 1.640 </div><div class='input'><span class='va'>time_1</span> </div><div class='output co'>#> user system elapsed -#> 5.365 0.000 5.368 </div><div class='input'> +#> 5.535 0.004 5.539 </div><div class='input'> <span class='fu'><a href='endpoints.html'>endpoints</a></span><span class='op'>(</span><span class='va'>fits.0</span><span class='op'>[[</span><span class='st'>"SFO_lin"</span>, <span class='fl'>2</span><span class='op'>]</span><span class='op'>]</span><span class='op'>)</span> </div><div class='output co'>#> $ff #> parent_M1 parent_sink M1_M2 M1_sink -#> 0.7340478 0.2659522 0.7505687 0.2494313 +#> 0.7340481 0.2659519 0.7505683 0.2494317 #> #> $distimes #> DT50 DT90 #> parent 0.877769 2.915885 -#> M1 2.325746 7.725960 -#> M2 33.720083 112.015691 +#> M1 2.325744 7.725956 +#> M2 33.720100 112.015749 #> </div><div class='input'> <span class='co'># plot.mkinfit handles rows or columns of mmkin result objects</span> <span class='fu'><a href='https://rdrr.io/r/graphics/plot.default.html'>plot</a></span><span class='op'>(</span><span class='va'>fits.0</span><span class='op'>[</span><span class='fl'>1</span>, <span class='op'>]</span><span class='op'>)</span> @@ -266,12 +273,10 @@ plotting.</p></div> #> dataset #> model A B C D #> SFO OK OK OK OK -#> FOMC C OK OK OK +#> FOMC OK OK OK OK #> DFOP OK OK OK OK #> -#> OK: No warnings -#> C: Optimisation did not converge: -#> false convergence (8)</div><div class='input'><span class='co'># We get false convergence for the FOMC fit to FOCUS_2006_A because this</span> +#> OK: No warnings</div><div class='input'><span class='co'># We get false convergence for the FOMC fit to FOCUS_2006_A because this</span> <span class='co'># dataset is really SFO, and the FOMC fit is overparameterised</span> <span class='fu'>stopCluster</span><span class='op'>(</span><span class='va'>cl</span><span class='op'>)</span> <span class='co'># }</span> diff --git a/docs/dev/reference/nlme.mmkin-1.png b/docs/dev/reference/nlme.mmkin-1.png Binary files differindex 25bebeca..9186c135 100644 --- a/docs/dev/reference/nlme.mmkin-1.png +++ b/docs/dev/reference/nlme.mmkin-1.png diff --git a/docs/dev/reference/nlme.mmkin-2.png b/docs/dev/reference/nlme.mmkin-2.png Binary files differindex c314c149..d395fe02 100644 --- a/docs/dev/reference/nlme.mmkin-2.png +++ b/docs/dev/reference/nlme.mmkin-2.png diff --git a/docs/dev/reference/nlme.mmkin-3.png b/docs/dev/reference/nlme.mmkin-3.png Binary files differindex a40b7cad..40518a59 100644 --- a/docs/dev/reference/nlme.mmkin-3.png +++ b/docs/dev/reference/nlme.mmkin-3.png diff --git a/docs/dev/reference/nlme.mmkin.html b/docs/dev/reference/nlme.mmkin.html index a4d7070a..2649c111 100644 --- a/docs/dev/reference/nlme.mmkin.html +++ b/docs/dev/reference/nlme.mmkin.html @@ -74,7 +74,7 @@ have been obtained by fitting the same model to a list of datasets." /> </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -123,7 +123,7 @@ have been obtained by fitting the same model to a list of datasets." /> <ul class="nav navbar-nav navbar-right"> <li> <a href="https://github.com/jranke/mkin/"> - <span class="fab fa fab fa-github fa-lg"></span> + <span class="fab fa-github fa-lg"></span> </a> </li> @@ -262,6 +262,12 @@ parameters taken from the mmkin object are used</p></td> <p>Upon success, a fitted 'nlme.mmkin' object, which is an nlme object with additional elements. It also inherits from 'mixed.mmkin'.</p> + <h2 class="hasAnchor" id="details"><a class="anchor" href="#details"></a>Details</h2> + + <p>Note that the convergence of the nlme algorithms depends on the quality +of the data. In degradation kinetics, we often only have few datasets +(e.g. data for few soils) and complicated degradation models, which may +make it impossible to obtain convergence with nlme.</p> <h2 class="hasAnchor" id="note"><a class="anchor" href="#note"></a>Note</h2> <p>As the object inherits from <a href='https://rdrr.io/pkg/nlme/man/nlme.html'>nlme::nlme</a>, there is a wealth of @@ -284,7 +290,7 @@ methods that will automatically work on 'nlme.mmkin' objects, such as <span class='fu'><a href='https://rdrr.io/r/stats/anova.html'>anova</a></span><span class='op'>(</span><span class='va'>f_nlme_sfo</span>, <span class='va'>f_nlme_dfop</span><span class='op'>)</span> </div><div class='output co'>#> Model df AIC BIC logLik Test L.Ratio p-value #> f_nlme_sfo 1 5 625.0539 637.5529 -307.5269 -#> f_nlme_dfop 2 9 495.1270 517.6253 -238.5635 1 vs 2 137.9268 <.0001</div><div class='input'> <span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>f_nlme_dfop</span><span class='op'>)</span> +#> f_nlme_dfop 2 9 495.1270 517.6253 -238.5635 1 vs 2 137.9269 <.0001</div><div class='input'> <span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>f_nlme_dfop</span><span class='op'>)</span> </div><div class='output co'>#> Kinetic nonlinear mixed-effects model fit by maximum likelihood #> #> Structural model: @@ -312,7 +318,7 @@ methods that will automatically work on 'nlme.mmkin' objects, such as </div><div class='img'><img src='nlme.mmkin-1.png' alt='' width='700' height='433' /></div><div class='input'> <span class='fu'><a href='endpoints.html'>endpoints</a></span><span class='op'>(</span><span class='va'>f_nlme_dfop</span><span class='op'>)</span> </div><div class='output co'>#> $distimes #> DT50 DT90 DT50back DT50_k1 DT50_k2 -#> parent 10.79857 100.7937 30.34192 4.193937 43.85442 +#> parent 10.79857 100.7937 30.34193 4.193938 43.85443 #> </div><div class='input'> <span class='va'>ds_2</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/base/lapply.html'>lapply</a></span><span class='op'>(</span><span class='va'>experimental_data_for_UBA_2019</span><span class='op'>[</span><span class='fl'>6</span><span class='op'>:</span><span class='fl'>10</span><span class='op'>]</span>, <span class='kw'>function</span><span class='op'>(</span><span class='va'>x</span><span class='op'>)</span> <span class='va'>x</span><span class='op'>$</span><span class='va'>data</span><span class='op'>[</span><span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span><span class='st'>"name"</span>, <span class='st'>"time"</span>, <span class='st'>"value"</span><span class='op'>)</span><span class='op'>]</span><span class='op'>)</span> @@ -335,16 +341,17 @@ methods that will automatically work on 'nlme.mmkin' objects, such as <span class='co'># f_nlme_sfo_sfo_ff <- nlme(f_2["SFO-SFO-ff", ])</span> <span class='co'>#plot(f_nlme_sfo_sfo_ff)</span> - <span class='co'># With the log-Cholesky parameterization, this converges in 11</span> - <span class='co'># iterations and around 100 seconds, but without tweaking control</span> - <span class='co'># parameters (with pdDiag, increasing the tolerance and pnlsMaxIter was</span> - <span class='co'># necessary)</span> - <span class='va'>f_nlme_dfop_sfo</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/nlme/man/nlme.html'>nlme</a></span><span class='op'>(</span><span class='va'>f_2</span><span class='op'>[</span><span class='st'>"DFOP-SFO"</span>, <span class='op'>]</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='error'>Error in nlme.formula(model = value ~ (mkin::get_deg_func())(name, time, parent_0, log_k_A1, f_parent_qlogis, log_k1, log_k2, g_qlogis), data = structure(list(ds = structure(c(1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L ), .Label = c("1", "2", "3", "4", "5"), class = c("ordered", "factor")), name = c("parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1"), time = c(0, 0, 3, 3, 6, 6, 10, 10, 20, 20, 34, 34, 55, 55, 90, 90, 112, 112, 132, 132, 3, 3, 6, 6, 10, 10, 20, 20, 34, 34, 55, 55, 90, 90, 112, 112, 132, 132, 0, 0, 3, 3, 7, 7, 14, 14, 30, 30, 60, 60, 90, 90, 120, 120, 180, 180, 3, 3, 7, 7, 14, 14, 30, 30, 60, 60, 90, 90, 120, 120, 180, 180, 0, 0, 1, 1, 3, 3, 8, 8, 14, 14, 27, 27, 48, 48, 70, 70, 1, 1, 3, 3, 8, 8, 14, 14, 27, 27, 48, 48, 70, 70, 0, 0, 1, 1, 3, 3, 8, 8, 14, 14, 27, 27, 48, 48, 70, 70, 91, 91, 120, 120, 1, 1, 3, 3, 8, 8, 14, 14, 27, 27, 48, 48, 70, 70, 91, 91, 120, 120, 0, 0, 8, 8, 14, 14, 21, 21, 41, 41, 63, 63, 91, 91, 120, 120, 8, 8, 14, 14, 21, 21, 41, 41, 63, 63, 91, 91, 120, 120), value = c(97.2, 96.4, 71.1, 69.2, 58.1, 56.6, 44.4, 43.4, 33.3, 29.2, 17.6, 18, 10.5, 9.3, 4.5, 4.7, 3, 3.4, 2.3, 2.7, 4.3, 4.6, 7, 7.2, 8.2, 8, 11, 13.7, 11.5, 12.7, 14.9, 14.5, 12.1, 12.3, 9.9, 10.2, 8.8, 7.8, 93.6, 92.3, 87, 82.2, 74, 73.9, 64.2, 69.5, 54, 54.6, 41.1, 38.4, 32.5, 35.5, 28.1, 29, 26.5, 27.6, 3.9, 3.1, 6.9, 6.6, 10.4, 8.3, 14.4, 13.7, 22.1, 22.3, 27.5, 25.4, 28, 26.6, 25.8, 25.3, 91.9, 90.8, 64.9, 66.2, 43.5, 44.1, 18.3, 18.1, 10.2, 10.8, 4.9, 3.3, 1.6, 1.5, 1.1, 0.9, 9.6, 7.7, 15, 15.1, 21.2, 21.1, 19.7, 18.9, 17.5, 15.9, 9.5, 9.8, 6.2, 6.1, 99.8, 98.3, 77.1, 77.2, 59, 58.1, 27.4, 29.2, 19.1, 29.6, 10.1, 18.2, 4.5, 9.1, 2.3, 2.9, 2, 1.8, 2, 2.2, 4.2, 3.9, 7.4, 7.9, 14.5, 13.7, 14.2, 12.2, 13.7, 13.2, 13.6, 15.4, 10.4, 11.6, 10, 9.5, 9.1, 9, 96.1, 94.3, 73.9, 73.9, 69.4, 73.1, 65.6, 65.3, 55.9, 54.4, 47, 49.3, 44.7, 46.7, 42.1, 41.3, 3.3, 3.4, 3.9, 2.9, 6.4, 7.2, 9.1, 8.5, 11.7, 12, 13.3, 13.2, 14.3, 12.1)), row.names = c(NA, -170L), class = c("nfnGroupedData", "nfGroupedData", "groupedData", "data.frame"), formula = value ~ time | ds, FUN = function (x) max(x, na.rm = TRUE), order.groups = FALSE), start = list( fixed = c(parent_0 = 93.8101519326534, log_k_A1 = -9.76474551635931, f_parent_qlogis = -0.971114801595408, log_k1 = -1.87993711571859, log_k2 = -4.27081421366622, g_qlogis = 0.135644115277507 ), random = list(ds = structure(c(2.56569977430371, -3.49441920289139, -3.32614443321494, 4.35347873814922, -0.0986148763466161, 4.65850590018027, 1.8618544764481, 6.12693257601545, 4.91792724701579, -17.5652201996596, -0.466203822618637, 0.746660653597927, 0.282193987271096, -0.42053488943072, -0.142115928819667, 0.369240076779088, -1.38985563501659, 1.02592753494098, 0.73090914081534, -0.736221117518819, 0.768170629350299, -1.89347658079869, 1.72168783460352, 0.844607177798114, -1.44098906095325, -0.377731855445672, 0.168180098477565, 0.469683412912104, 0.500717664434525, -0.760849320378522), .Dim = 5:6, .Dimnames = list(c("1", "2", "3", "4", "5"), c("parent_0", "log_k_A1", "f_parent_qlogis", "log_k1", "log_k2", "g_qlogis"))))), fixed = list(parent_0 ~ 1, log_k_A1 ~ 1, f_parent_qlogis ~ 1, log_k1 ~ 1, log_k2 ~ 1, g_qlogis ~ 1), random = structure(numeric(0), class = c("pdDiag", "pdMat"), formula = structure(list(parent_0 ~ 1, log_k_A1 ~ 1, f_parent_qlogis ~ 1, log_k1 ~ 1, log_k2 ~ 1, g_qlogis ~ 1), class = "listForm"), Dimnames = list(NULL, NULL))): maximum number of iterations (maxIter = 50) reached without convergence</span></div><div class='output co'>#> <span class='message'>Timing stopped at: 49.95 16.5 44.08</span></div><div class='input'> + <span class='co'># For the following, we need to increase pnlsMaxIter and the tolerance</span> + <span class='co'># to get convergence</span> + <span class='va'>f_nlme_dfop_sfo</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/nlme/man/nlme.html'>nlme</a></span><span class='op'>(</span><span class='va'>f_2</span><span class='op'>[</span><span class='st'>"DFOP-SFO"</span>, <span class='op'>]</span>, + control <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>pnlsMaxIter <span class='op'>=</span> <span class='fl'>120</span>, tolerance <span class='op'>=</span> <span class='fl'>5e-4</span><span class='op'>)</span><span class='op'>)</span> + <span class='fu'><a href='https://rdrr.io/r/graphics/plot.default.html'>plot</a></span><span class='op'>(</span><span class='va'>f_nlme_dfop_sfo</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='error'>Error in plot(f_nlme_dfop_sfo): object 'f_nlme_dfop_sfo' not found</span></div><div class='input'> +</div><div class='img'><img src='nlme.mmkin-3.png' alt='' width='700' height='433' /></div><div class='input'> <span class='fu'><a href='https://rdrr.io/r/stats/anova.html'>anova</a></span><span class='op'>(</span><span class='va'>f_nlme_dfop_sfo</span>, <span class='va'>f_nlme_sfo_sfo</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='error'>Error in anova(f_nlme_dfop_sfo, f_nlme_sfo_sfo): object 'f_nlme_dfop_sfo' not found</span></div><div class='input'> +</div><div class='output co'>#> Model df AIC BIC logLik Test L.Ratio p-value +#> f_nlme_dfop_sfo 1 13 843.8548 884.6201 -408.9274 +#> f_nlme_sfo_sfo 2 9 1085.1821 1113.4043 -533.5910 1 vs 2 249.3273 <.0001</div><div class='input'> <span class='fu'><a href='endpoints.html'>endpoints</a></span><span class='op'>(</span><span class='va'>f_nlme_sfo_sfo</span><span class='op'>)</span> </div><div class='output co'>#> $ff #> parent_sink parent_A1 A1_sink @@ -355,7 +362,15 @@ methods that will automatically work on 'nlme.mmkin' objects, such as #> parent 19.13518 63.5657 #> A1 66.02155 219.3189 #> </div><div class='input'> <span class='fu'><a href='endpoints.html'>endpoints</a></span><span class='op'>(</span><span class='va'>f_nlme_dfop_sfo</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='error'>Error in endpoints(f_nlme_dfop_sfo): object 'f_nlme_dfop_sfo' not found</span></div><div class='input'> +</div><div class='output co'>#> $ff +#> parent_A1 parent_sink +#> 0.2768575 0.7231425 +#> +#> $distimes +#> DT50 DT90 DT50back DT50_k1 DT50_k2 +#> parent 11.07091 104.6320 31.49737 4.462384 46.20825 +#> A1 162.30492 539.1653 NA NA NA +#> </div><div class='input'> <span class='kw'>if</span> <span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/length.html'>length</a></span><span class='op'>(</span><span class='fu'>findFunction</span><span class='op'>(</span><span class='st'>"varConstProp"</span><span class='op'>)</span><span class='op'>)</span> <span class='op'>></span> <span class='fl'>0</span><span class='op'>)</span> <span class='op'>{</span> <span class='co'># tc error model for nlme available</span> <span class='co'># Attempts to fit metabolite kinetics with the tc error model are possible,</span> <span class='co'># but need tweeking of control values and sometimes do not converge</span> @@ -381,7 +396,7 @@ methods that will automatically work on 'nlme.mmkin' objects, such as #> Fixed effects: #> list(parent_0 ~ 1, log_k1 ~ 1, log_k2 ~ 1, g_qlogis ~ 1) #> parent_0 log_k1 log_k2 g_qlogis -#> 94.04775 -1.82340 -4.16715 0.05685 +#> 94.04774 -1.82340 -4.16716 0.05686 #> #> Random effects: #> Formula: list(parent_0 ~ 1, log_k1 ~ 1, log_k2 ~ 1, g_qlogis ~ 1) @@ -395,10 +410,8 @@ methods that will automatically work on 'nlme.mmkin' objects, such as #> Formula: ~fitted(.) #> Parameter estimates: #> const prop -#> 2.23224114 0.01262341 </div><div class='input'> - <span class='va'>f_2_obs</span> <span class='op'><-</span> <span class='fu'><a href='mmkin.html'>mmkin</a></span><span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span><span class='st'>"SFO-SFO"</span> <span class='op'>=</span> <span class='va'>m_sfo_sfo</span>, - <span class='st'>"DFOP-SFO"</span> <span class='op'>=</span> <span class='va'>m_dfop_sfo</span><span class='op'>)</span>, - <span class='va'>ds_2</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, error_model <span class='op'>=</span> <span class='st'>"obs"</span><span class='op'>)</span> +#> 2.23223147 0.01262395 </div><div class='input'> + <span class='va'>f_2_obs</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/update.html'>update</a></span><span class='op'>(</span><span class='va'>f_2</span>, error_model <span class='op'>=</span> <span class='st'>"obs"</span><span class='op'>)</span> <span class='va'>f_nlme_sfo_sfo_obs</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/nlme/man/nlme.html'>nlme</a></span><span class='op'>(</span><span class='va'>f_2_obs</span><span class='op'>[</span><span class='st'>"SFO-SFO"</span>, <span class='op'>]</span><span class='op'>)</span> <span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>f_nlme_sfo_sfo_obs</span><span class='op'>)</span> </div><div class='output co'>#> Kinetic nonlinear mixed-effects model fit by maximum likelihood @@ -429,18 +442,21 @@ methods that will automatically work on 'nlme.mmkin' objects, such as #> Formula: ~1 | name #> Parameter estimates: #> parent A1 -#> 1.0000000 0.2050003 </div><div class='input'> <span class='va'>f_nlme_dfop_sfo_obs</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/nlme/man/nlme.html'>nlme</a></span><span class='op'>(</span><span class='va'>f_2_obs</span><span class='op'>[</span><span class='st'>"DFOP-SFO"</span>, <span class='op'>]</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='error'>Error in nlme.formula(model = value ~ (mkin::get_deg_func())(name, time, parent_0, log_k_A1, f_parent_qlogis, log_k1, log_k2, g_qlogis), data = structure(list(ds = structure(c(1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 1L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 2L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 3L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 4L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L, 5L ), .Label = c("1", "2", "3", "4", "5"), class = c("ordered", "factor")), name = c("parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "parent", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1", "A1"), time = c(0, 0, 3, 3, 6, 6, 10, 10, 20, 20, 34, 34, 55, 55, 90, 90, 112, 112, 132, 132, 3, 3, 6, 6, 10, 10, 20, 20, 34, 34, 55, 55, 90, 90, 112, 112, 132, 132, 0, 0, 3, 3, 7, 7, 14, 14, 30, 30, 60, 60, 90, 90, 120, 120, 180, 180, 3, 3, 7, 7, 14, 14, 30, 30, 60, 60, 90, 90, 120, 120, 180, 180, 0, 0, 1, 1, 3, 3, 8, 8, 14, 14, 27, 27, 48, 48, 70, 70, 1, 1, 3, 3, 8, 8, 14, 14, 27, 27, 48, 48, 70, 70, 0, 0, 1, 1, 3, 3, 8, 8, 14, 14, 27, 27, 48, 48, 70, 70, 91, 91, 120, 120, 1, 1, 3, 3, 8, 8, 14, 14, 27, 27, 48, 48, 70, 70, 91, 91, 120, 120, 0, 0, 8, 8, 14, 14, 21, 21, 41, 41, 63, 63, 91, 91, 120, 120, 8, 8, 14, 14, 21, 21, 41, 41, 63, 63, 91, 91, 120, 120), value = c(97.2, 96.4, 71.1, 69.2, 58.1, 56.6, 44.4, 43.4, 33.3, 29.2, 17.6, 18, 10.5, 9.3, 4.5, 4.7, 3, 3.4, 2.3, 2.7, 4.3, 4.6, 7, 7.2, 8.2, 8, 11, 13.7, 11.5, 12.7, 14.9, 14.5, 12.1, 12.3, 9.9, 10.2, 8.8, 7.8, 93.6, 92.3, 87, 82.2, 74, 73.9, 64.2, 69.5, 54, 54.6, 41.1, 38.4, 32.5, 35.5, 28.1, 29, 26.5, 27.6, 3.9, 3.1, 6.9, 6.6, 10.4, 8.3, 14.4, 13.7, 22.1, 22.3, 27.5, 25.4, 28, 26.6, 25.8, 25.3, 91.9, 90.8, 64.9, 66.2, 43.5, 44.1, 18.3, 18.1, 10.2, 10.8, 4.9, 3.3, 1.6, 1.5, 1.1, 0.9, 9.6, 7.7, 15, 15.1, 21.2, 21.1, 19.7, 18.9, 17.5, 15.9, 9.5, 9.8, 6.2, 6.1, 99.8, 98.3, 77.1, 77.2, 59, 58.1, 27.4, 29.2, 19.1, 29.6, 10.1, 18.2, 4.5, 9.1, 2.3, 2.9, 2, 1.8, 2, 2.2, 4.2, 3.9, 7.4, 7.9, 14.5, 13.7, 14.2, 12.2, 13.7, 13.2, 13.6, 15.4, 10.4, 11.6, 10, 9.5, 9.1, 9, 96.1, 94.3, 73.9, 73.9, 69.4, 73.1, 65.6, 65.3, 55.9, 54.4, 47, 49.3, 44.7, 46.7, 42.1, 41.3, 3.3, 3.4, 3.9, 2.9, 6.4, 7.2, 9.1, 8.5, 11.7, 12, 13.3, 13.2, 14.3, 12.1)), row.names = c(NA, -170L), class = c("nfnGroupedData", "nfGroupedData", "groupedData", "data.frame"), formula = value ~ time | ds, FUN = function (x) max(x, na.rm = TRUE), order.groups = FALSE), start = list( fixed = c(parent_0 = 93.4272167134207, log_k_A1 = -9.71590717106959, f_parent_qlogis = -0.953712099744438, log_k1 = -1.95256957646888, log_k2 = -4.42919226610318, g_qlogis = 0.193023137298073 ), random = list(ds = structure(c(2.85557330683041, -3.87630303729395, -2.78062140212751, 4.82042042600536, -1.01906929341432, 4.613992019697, 2.05871276943309, 6.0766404049189, 4.86471337131288, -17.6140585653619, -0.480721175257541, 0.773079218835614, 0.260464433006093, -0.440615012802434, -0.112207463781733, 0.445812953745225, -1.49588630006094, 1.13602040717272, 0.801850880762046, -0.887797941619048, 0.936480292463262, -2.43093808171905, 1.91256225793793, 0.984827519864443, -1.40293198854659, -0.455176326336681, 0.376355651864385, 0.343919720700401, 0.46329187713133, -0.728390923359434 ), .Dim = 5:6, .Dimnames = list(c("1", "2", "3", "4", "5"), c("parent_0", "log_k_A1", "f_parent_qlogis", "log_k1", "log_k2", "g_qlogis"))))), fixed = list(parent_0 ~ 1, log_k_A1 ~ 1, f_parent_qlogis ~ 1, log_k1 ~ 1, log_k2 ~ 1, g_qlogis ~ 1), random = structure(numeric(0), class = c("pdDiag", "pdMat"), formula = structure(list(parent_0 ~ 1, log_k_A1 ~ 1, f_parent_qlogis ~ 1, log_k1 ~ 1, log_k2 ~ 1, g_qlogis ~ 1), class = "listForm"), Dimnames = list(NULL, NULL)), weights = structure(numeric(0), formula = ~1 | name, class = c("varIdent", "varFunc"))): maximum number of iterations (maxIter = 50) reached without convergence</span></div><div class='output co'>#> <span class='message'>Timing stopped at: 59.38 16.5 53.5</span></div><div class='input'> - <span class='va'>f_2_tc</span> <span class='op'><-</span> <span class='fu'><a href='mmkin.html'>mmkin</a></span><span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span><span class='st'>"SFO-SFO"</span> <span class='op'>=</span> <span class='va'>m_sfo_sfo</span>, - <span class='st'>"DFOP-SFO"</span> <span class='op'>=</span> <span class='va'>m_dfop_sfo</span><span class='op'>)</span>, - <span class='va'>ds_2</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span><span class='op'>)</span> - <span class='co'># f_nlme_sfo_sfo_tc <- nlme(f_2_tc["SFO-SFO", ]) # stops with error message</span> - <span class='va'>f_nlme_dfop_sfo_tc</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/nlme/man/nlme.html'>nlme</a></span><span class='op'>(</span><span class='va'>f_2_tc</span><span class='op'>[</span><span class='st'>"DFOP-SFO"</span>, <span class='op'>]</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='warning'>Warning: longer object length is not a multiple of shorter object length</span></div><div class='output co'>#> <span class='error'>Error in X[, fmap[[nm]]] <- gradnm: number of items to replace is not a multiple of replacement length</span></div><div class='output co'>#> <span class='message'>Timing stopped at: 6.363 2.688 5.469</span></div><div class='input'> <span class='co'># We get warnings about false convergence in the LME step in several iterations</span> - <span class='co'># but as the last such warning occurs in iteration 25 and we have 28 iterations</span> - <span class='co'># we can ignore these</span> - <span class='fu'><a href='https://rdrr.io/r/stats/anova.html'>anova</a></span><span class='op'>(</span><span class='va'>f_nlme_dfop_sfo</span>, <span class='va'>f_nlme_dfop_sfo_obs</span>, <span class='va'>f_nlme_dfop_sfo_tc</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='error'>Error in anova(f_nlme_dfop_sfo, f_nlme_dfop_sfo_obs, f_nlme_dfop_sfo_tc): object 'f_nlme_dfop_sfo' not found</span></div><div class='input'> +#> 1.0000000 0.2049995 </div><div class='input'> <span class='va'>f_nlme_dfop_sfo_obs</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/nlme/man/nlme.html'>nlme</a></span><span class='op'>(</span><span class='va'>f_2_obs</span><span class='op'>[</span><span class='st'>"DFOP-SFO"</span>, <span class='op'>]</span>, + control <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>pnlsMaxIter <span class='op'>=</span> <span class='fl'>120</span>, tolerance <span class='op'>=</span> <span class='fl'>5e-4</span><span class='op'>)</span><span class='op'>)</span> + + <span class='va'>f_2_tc</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/update.html'>update</a></span><span class='op'>(</span><span class='va'>f_2</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span><span class='op'>)</span> + <span class='co'># f_nlme_sfo_sfo_tc <- nlme(f_2_tc["SFO-SFO", ]) # No convergence with 50 iterations</span> + <span class='co'># f_nlme_dfop_sfo_tc <- nlme(f_2_tc["DFOP-SFO", ],</span> + <span class='co'># control = list(pnlsMaxIter = 120, tolerance = 5e-4)) # Error in X[, fmap[[nm]]] <- gradnm</span> + + <span class='fu'><a href='https://rdrr.io/r/stats/anova.html'>anova</a></span><span class='op'>(</span><span class='va'>f_nlme_dfop_sfo</span>, <span class='va'>f_nlme_dfop_sfo_obs</span><span class='op'>)</span> +</div><div class='output co'>#> Model df AIC BIC logLik Test L.Ratio +#> f_nlme_dfop_sfo 1 13 843.8548 884.6201 -408.9274 +#> f_nlme_dfop_sfo_obs 2 14 817.5338 861.4350 -394.7669 1 vs 2 28.32093 +#> p-value +#> f_nlme_dfop_sfo +#> f_nlme_dfop_sfo_obs <.0001</div><div class='input'> <span class='co'># }</span> </div></pre> </div> diff --git a/docs/dev/reference/plot.mixed.mmkin-1.png b/docs/dev/reference/plot.mixed.mmkin-1.png Binary files differindex 5cb33214..9c9a2211 100644 --- a/docs/dev/reference/plot.mixed.mmkin-1.png +++ b/docs/dev/reference/plot.mixed.mmkin-1.png diff --git a/docs/dev/reference/plot.mixed.mmkin-2.png b/docs/dev/reference/plot.mixed.mmkin-2.png Binary files differindex c0d67204..0f66ff0f 100644 --- a/docs/dev/reference/plot.mixed.mmkin-2.png +++ b/docs/dev/reference/plot.mixed.mmkin-2.png diff --git a/docs/dev/reference/plot.mixed.mmkin-3.png b/docs/dev/reference/plot.mixed.mmkin-3.png Binary files differindex 5e00afe6..34212f1c 100644 --- a/docs/dev/reference/plot.mixed.mmkin-3.png +++ b/docs/dev/reference/plot.mixed.mmkin-3.png diff --git a/docs/dev/reference/plot.mixed.mmkin-4.png b/docs/dev/reference/plot.mixed.mmkin-4.png Binary files differindex 6a5f3b9c..c1450d24 100644 --- a/docs/dev/reference/plot.mixed.mmkin-4.png +++ b/docs/dev/reference/plot.mixed.mmkin-4.png diff --git a/docs/dev/reference/plot.mixed.mmkin.html b/docs/dev/reference/plot.mixed.mmkin.html index 55c411e7..601e1554 100644 --- a/docs/dev/reference/plot.mixed.mmkin.html +++ b/docs/dev/reference/plot.mixed.mmkin.html @@ -72,7 +72,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -161,7 +161,7 @@ maxabs <span class='op'>=</span> <span class='st'>"auto"</span>, ncol.legend <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/ifelse.html'>ifelse</a></span><span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/length.html'>length</a></span><span class='op'>(</span><span class='va'>i</span><span class='op'>)</span> <span class='op'><=</span> <span class='fl'>3</span>, <span class='fu'><a href='https://rdrr.io/r/base/length.html'>length</a></span><span class='op'>(</span><span class='va'>i</span><span class='op'>)</span> <span class='op'>+</span> <span class='fl'>1</span>, <span class='fu'><a href='https://rdrr.io/r/base/ifelse.html'>ifelse</a></span><span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/length.html'>length</a></span><span class='op'>(</span><span class='va'>i</span><span class='op'>)</span> <span class='op'><=</span> <span class='fl'>8</span>, <span class='fl'>3</span>, <span class='fl'>4</span><span class='op'>)</span><span class='op'>)</span>, nrow.legend <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/Round.html'>ceiling</a></span><span class='op'>(</span><span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/length.html'>length</a></span><span class='op'>(</span><span class='va'>i</span><span class='op'>)</span> <span class='op'>+</span> <span class='fl'>1</span><span class='op'>)</span><span class='op'>/</span><span class='va'>ncol.legend</span><span class='op'>)</span>, - rel.height.legend <span class='op'>=</span> <span class='fl'>0.03</span> <span class='op'>+</span> <span class='fl'>0.08</span> <span class='op'>*</span> <span class='va'>nrow.legend</span>, + rel.height.legend <span class='op'>=</span> <span class='fl'>0.02</span> <span class='op'>+</span> <span class='fl'>0.07</span> <span class='op'>*</span> <span class='va'>nrow.legend</span>, rel.height.bottom <span class='op'>=</span> <span class='fl'>1.1</span>, pch_ds <span class='op'>=</span> <span class='fl'>1</span><span class='op'>:</span><span class='fu'><a href='https://rdrr.io/r/base/length.html'>length</a></span><span class='op'>(</span><span class='va'>i</span><span class='op'>)</span>, col_ds <span class='op'>=</span> <span class='va'>pch_ds</span> <span class='op'>+</span> <span class='fl'>1</span>, @@ -283,10 +283,10 @@ corresponding model prediction lines for the different datasets.</p></td> </div><div class='img'><img src='plot.mixed.mmkin-2.png' alt='' width='700' height='433' /></div><div class='input'> <span class='va'>f_saem</span> <span class='op'><-</span> <span class='fu'><a href='saem.html'>saem</a></span><span class='op'>(</span><span class='va'>f</span>, transformations <span class='op'>=</span> <span class='st'>"saemix"</span><span class='op'>)</span> </div><div class='output co'>#> Running main SAEM algorithm -#> [1] "Mon Dec 21 05:58:23 2020" +#> [1] "Sat Feb 6 18:29:17 2021" #> .... #> Minimisation finished -#> [1] "Mon Dec 21 05:58:30 2020"</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/graphics/plot.default.html'>plot</a></span><span class='op'>(</span><span class='va'>f_saem</span><span class='op'>)</span> +#> [1] "Sat Feb 6 18:29:23 2021"</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/graphics/plot.default.html'>plot</a></span><span class='op'>(</span><span class='va'>f_saem</span><span class='op'>)</span> </div><div class='img'><img src='plot.mixed.mmkin-3.png' alt='' width='700' height='433' /></div><div class='input'> <span class='co'># We can overlay the two variants if we generate predictions</span> <span class='va'>pred_nlme</span> <span class='op'><-</span> <span class='fu'><a href='mkinpredict.html'>mkinpredict</a></span><span class='op'>(</span><span class='va'>dfop_sfo</span>, diff --git a/docs/dev/reference/saem-3.png b/docs/dev/reference/saem-3.png Binary files differindex 6a32cda1..4474b1f1 100644 --- a/docs/dev/reference/saem-3.png +++ b/docs/dev/reference/saem-3.png diff --git a/docs/dev/reference/saem-5.png b/docs/dev/reference/saem-5.png Binary files differindex 6e6e0f91..27ed3f8f 100644 --- a/docs/dev/reference/saem-5.png +++ b/docs/dev/reference/saem-5.png diff --git a/docs/dev/reference/saem.html b/docs/dev/reference/saem.html index 59589378..4578db2a 100644 --- a/docs/dev/reference/saem.html +++ b/docs/dev/reference/saem.html @@ -74,7 +74,7 @@ Expectation Maximisation algorithm (SAEM)." /> </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -261,27 +261,27 @@ using <a href='mmkin.html'>mmkin</a>.</p> state.ini <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span>parent <span class='op'>=</span> <span class='fl'>100</span><span class='op'>)</span>, fixed_initials <span class='op'>=</span> <span class='st'>"parent"</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> <span class='va'>f_saem_p0_fixed</span> <span class='op'><-</span> <span class='fu'>saem</span><span class='op'>(</span><span class='va'>f_mmkin_parent_p0_fixed</span><span class='op'>)</span> </div><div class='output co'>#> Running main SAEM algorithm -#> [1] "Mon Jan 25 14:41:42 2021" +#> [1] "Sat Feb 6 18:29:26 2021" #> .... #> Minimisation finished -#> [1] "Mon Jan 25 14:41:43 2021"</div><div class='input'> +#> [1] "Sat Feb 6 18:29:27 2021"</div><div class='input'> <span class='va'>f_mmkin_parent</span> <span class='op'><-</span> <span class='fu'><a href='mmkin.html'>mmkin</a></span><span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span><span class='st'>"SFO"</span>, <span class='st'>"FOMC"</span>, <span class='st'>"DFOP"</span><span class='op'>)</span>, <span class='va'>ds</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> <span class='va'>f_saem_sfo</span> <span class='op'><-</span> <span class='fu'>saem</span><span class='op'>(</span><span class='va'>f_mmkin_parent</span><span class='op'>[</span><span class='st'>"SFO"</span>, <span class='op'>]</span><span class='op'>)</span> </div><div class='output co'>#> Running main SAEM algorithm -#> [1] "Mon Jan 25 14:41:45 2021" +#> [1] "Sat Feb 6 18:29:28 2021" #> .... #> Minimisation finished -#> [1] "Mon Jan 25 14:41:46 2021"</div><div class='input'><span class='va'>f_saem_fomc</span> <span class='op'><-</span> <span class='fu'>saem</span><span class='op'>(</span><span class='va'>f_mmkin_parent</span><span class='op'>[</span><span class='st'>"FOMC"</span>, <span class='op'>]</span><span class='op'>)</span> +#> [1] "Sat Feb 6 18:29:30 2021"</div><div class='input'><span class='va'>f_saem_fomc</span> <span class='op'><-</span> <span class='fu'>saem</span><span class='op'>(</span><span class='va'>f_mmkin_parent</span><span class='op'>[</span><span class='st'>"FOMC"</span>, <span class='op'>]</span><span class='op'>)</span> </div><div class='output co'>#> Running main SAEM algorithm -#> [1] "Mon Jan 25 14:41:47 2021" +#> [1] "Sat Feb 6 18:29:30 2021" #> .... #> Minimisation finished -#> [1] "Mon Jan 25 14:41:49 2021"</div><div class='input'><span class='va'>f_saem_dfop</span> <span class='op'><-</span> <span class='fu'>saem</span><span class='op'>(</span><span class='va'>f_mmkin_parent</span><span class='op'>[</span><span class='st'>"DFOP"</span>, <span class='op'>]</span><span class='op'>)</span> +#> [1] "Sat Feb 6 18:29:32 2021"</div><div class='input'><span class='va'>f_saem_dfop</span> <span class='op'><-</span> <span class='fu'>saem</span><span class='op'>(</span><span class='va'>f_mmkin_parent</span><span class='op'>[</span><span class='st'>"DFOP"</span>, <span class='op'>]</span><span class='op'>)</span> </div><div class='output co'>#> Running main SAEM algorithm -#> [1] "Mon Jan 25 14:41:49 2021" +#> [1] "Sat Feb 6 18:29:32 2021" #> .... #> Minimisation finished -#> [1] "Mon Jan 25 14:41:52 2021"</div><div class='input'> +#> [1] "Sat Feb 6 18:29:35 2021"</div><div class='input'> <span class='co'># The returned saem.mmkin object contains an SaemixObject, therefore we can use</span> <span class='co'># functions from saemix</span> <span class='kw'><a href='https://rdrr.io/r/base/library.html'>library</a></span><span class='op'>(</span><span class='va'>saemix</span><span class='op'>)</span> @@ -324,10 +324,10 @@ using <a href='mmkin.html'>mmkin</a>.</p> <span class='va'>f_mmkin_parent_tc</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/update.html'>update</a></span><span class='op'>(</span><span class='va'>f_mmkin_parent</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span><span class='op'>)</span> <span class='va'>f_saem_fomc_tc</span> <span class='op'><-</span> <span class='fu'>saem</span><span class='op'>(</span><span class='va'>f_mmkin_parent_tc</span><span class='op'>[</span><span class='st'>"FOMC"</span>, <span class='op'>]</span><span class='op'>)</span> </div><div class='output co'>#> Running main SAEM algorithm -#> [1] "Mon Jan 25 14:41:55 2021" +#> [1] "Sat Feb 6 18:29:37 2021" #> .... #> Minimisation finished -#> [1] "Mon Jan 25 14:42:00 2021"</div><div class='input'><span class='fu'><a href='https://rdrr.io/pkg/saemix/man/compare.saemix.html'>compare.saemix</a></span><span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span><span class='va'>f_saem_fomc</span><span class='op'>$</span><span class='va'>so</span>, <span class='va'>f_saem_fomc_tc</span><span class='op'>$</span><span class='va'>so</span><span class='op'>)</span><span class='op'>)</span> +#> [1] "Sat Feb 6 18:29:42 2021"</div><div class='input'><span class='fu'><a href='https://rdrr.io/pkg/saemix/man/compare.saemix.html'>compare.saemix</a></span><span class='op'>(</span><span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span><span class='va'>f_saem_fomc</span><span class='op'>$</span><span class='va'>so</span>, <span class='va'>f_saem_fomc_tc</span><span class='op'>$</span><span class='va'>so</span><span class='op'>)</span><span class='op'>)</span> </div><div class='output co'>#> <span class='error'>Error in compare.saemix(list(f_saem_fomc$so, f_saem_fomc_tc$so)): 'compare.saemix' requires at least two models.</span></div><div class='input'> <span class='va'>sfo_sfo</span> <span class='op'><-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span>parent <span class='op'>=</span> <span class='fu'><a href='mkinmod.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span>, <span class='st'>"A1"</span><span class='op'>)</span>, A1 <span class='op'>=</span> <span class='fu'><a href='mkinmod.html'>mkinsub</a></span><span class='op'>(</span><span class='st'>"SFO"</span><span class='op'>)</span><span class='op'>)</span> @@ -346,15 +346,15 @@ using <a href='mmkin.html'>mmkin</a>.</p> <span class='co'># four minutes</span> <span class='va'>f_saem_sfo_sfo</span> <span class='op'><-</span> <span class='fu'>saem</span><span class='op'>(</span><span class='va'>f_mmkin</span><span class='op'>[</span><span class='st'>"SFO-SFO"</span>, <span class='op'>]</span><span class='op'>)</span> </div><div class='output co'>#> Running main SAEM algorithm -#> [1] "Mon Jan 25 14:42:02 2021" +#> [1] "Sat Feb 6 18:29:44 2021" #> .... #> Minimisation finished -#> [1] "Mon Jan 25 14:42:07 2021"</div><div class='input'><span class='va'>f_saem_dfop_sfo</span> <span class='op'><-</span> <span class='fu'>saem</span><span class='op'>(</span><span class='va'>f_mmkin</span><span class='op'>[</span><span class='st'>"DFOP-SFO"</span>, <span class='op'>]</span><span class='op'>)</span> +#> [1] "Sat Feb 6 18:29:48 2021"</div><div class='input'><span class='va'>f_saem_dfop_sfo</span> <span class='op'><-</span> <span class='fu'>saem</span><span class='op'>(</span><span class='va'>f_mmkin</span><span class='op'>[</span><span class='st'>"DFOP-SFO"</span>, <span class='op'>]</span><span class='op'>)</span> </div><div class='output co'>#> Running main SAEM algorithm -#> [1] "Mon Jan 25 14:42:08 2021" +#> [1] "Sat Feb 6 18:29:49 2021" #> .... #> Minimisation finished -#> [1] "Mon Jan 25 14:42:17 2021"</div><div class='input'><span class='co'># We can use print, plot and summary methods to check the results</span> +#> [1] "Sat Feb 6 18:29:57 2021"</div><div class='input'><span class='co'># We can use print, plot and summary methods to check the results</span> <span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>f_saem_dfop_sfo</span><span class='op'>)</span> </div><div class='output co'>#> Kinetic nonlinear mixed-effects model fit by SAEM #> Structural model: @@ -395,10 +395,10 @@ using <a href='mmkin.html'>mmkin</a>.</p> #> SD.g_qlogis 0.44771 -0.86417 1.7596</div><div class='input'><span class='fu'><a href='https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html'>plot</a></span><span class='op'>(</span><span class='va'>f_saem_dfop_sfo</span><span class='op'>)</span> </div><div class='img'><img src='saem-5.png' alt='' width='700' height='433' /></div><div class='input'><span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>f_saem_dfop_sfo</span>, data <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> </div><div class='output co'>#> saemix version used for fitting: 3.1.9000 -#> mkin version used for pre-fitting: 0.9.50.4 +#> mkin version used for pre-fitting: 1.0.1.9000 #> R version used for fitting: 4.0.3 -#> Date of fit: Mon Jan 25 14:42:18 2021 -#> Date of summary: Mon Jan 25 14:42:18 2021 +#> Date of fit: Sat Feb 6 18:29:57 2021 +#> Date of summary: Sat Feb 6 18:29:58 2021 #> #> Equations: #> d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -413,7 +413,7 @@ using <a href='mmkin.html'>mmkin</a>.</p> #> #> Model predictions using solution type analytical #> -#> Fitted in 9.954 s using 300, 100 iterations +#> Fitted in 8.539 s using 300, 100 iterations #> #> Variance model: Constant variance #> @@ -489,12 +489,12 @@ using <a href='mmkin.html'>mmkin</a>.</p> #> Dataset 6 parent 3 69.2 71.32042 2.12042 1.883 1.125873 #> Dataset 6 parent 6 58.1 56.45256 -1.64744 1.883 -0.874739 #> Dataset 6 parent 6 56.6 56.45256 -0.14744 1.883 -0.078288 -#> Dataset 6 parent 10 44.4 44.48523 0.08523 1.883 0.045256 +#> Dataset 6 parent 10 44.4 44.48523 0.08523 1.883 0.045257 #> Dataset 6 parent 10 43.4 44.48523 1.08523 1.883 0.576224 #> Dataset 6 parent 20 33.3 29.75774 -3.54226 1.883 -1.880826 #> Dataset 6 parent 20 29.2 29.75774 0.55774 1.883 0.296141 #> Dataset 6 parent 34 17.6 19.35710 1.75710 1.883 0.932966 -#> Dataset 6 parent 34 18.0 19.35710 1.35710 1.883 0.720578 +#> Dataset 6 parent 34 18.0 19.35710 1.35710 1.883 0.720579 #> Dataset 6 parent 55 10.5 10.48443 -0.01557 1.883 -0.008266 #> Dataset 6 parent 55 9.3 10.48443 1.18443 1.883 0.628895 #> Dataset 6 parent 90 4.5 3.78622 -0.71378 1.883 -0.378995 @@ -560,9 +560,9 @@ using <a href='mmkin.html'>mmkin</a>.</p> #> Dataset 8 parent 1 64.9 67.73197 2.83197 1.883 1.503686 #> Dataset 8 parent 1 66.2 67.73197 1.53197 1.883 0.813428 #> Dataset 8 parent 3 43.5 41.58448 -1.91552 1.883 -1.017081 -#> Dataset 8 parent 3 44.1 41.58448 -2.51552 1.883 -1.335661 +#> Dataset 8 parent 3 44.1 41.58448 -2.51552 1.883 -1.335662 #> Dataset 8 parent 8 18.3 19.62286 1.32286 1.883 0.702395 -#> Dataset 8 parent 8 18.1 19.62286 1.52286 1.883 0.808589 +#> Dataset 8 parent 8 18.1 19.62286 1.52286 1.883 0.808588 #> Dataset 8 parent 14 10.2 10.77819 0.57819 1.883 0.306999 #> Dataset 8 parent 14 10.8 10.77819 -0.02181 1.883 -0.011582 #> Dataset 8 parent 27 4.9 3.26977 -1.63023 1.883 -0.865599 @@ -575,13 +575,13 @@ using <a href='mmkin.html'>mmkin</a>.</p> #> Dataset 8 A1 1 7.7 7.61539 -0.08461 1.883 -0.044923 #> Dataset 8 A1 3 15.0 15.47954 0.47954 1.883 0.254622 #> Dataset 8 A1 3 15.1 15.47954 0.37954 1.883 0.201525 -#> Dataset 8 A1 8 21.2 20.22616 -0.97384 1.883 -0.517076 +#> Dataset 8 A1 8 21.2 20.22616 -0.97384 1.883 -0.517075 #> Dataset 8 A1 8 21.1 20.22616 -0.87384 1.883 -0.463979 #> Dataset 8 A1 14 19.7 20.00067 0.30067 1.883 0.159645 #> Dataset 8 A1 14 18.9 20.00067 1.10067 1.883 0.584419 -#> Dataset 8 A1 27 17.5 16.38142 -1.11858 1.883 -0.593929 -#> Dataset 8 A1 27 15.9 16.38142 0.48142 1.883 0.255619 -#> Dataset 8 A1 48 9.5 10.25357 0.75357 1.883 0.400123 +#> Dataset 8 A1 27 17.5 16.38142 -1.11858 1.883 -0.593928 +#> Dataset 8 A1 27 15.9 16.38142 0.48142 1.883 0.255620 +#> Dataset 8 A1 48 9.5 10.25357 0.75357 1.883 0.400124 #> Dataset 8 A1 48 9.8 10.25357 0.45357 1.883 0.240833 #> Dataset 8 A1 70 6.2 5.95728 -0.24272 1.883 -0.128878 #> Dataset 8 A1 70 6.1 5.95728 -0.14272 1.883 -0.075781 @@ -622,7 +622,7 @@ using <a href='mmkin.html'>mmkin</a>.</p> #> Dataset 9 A1 91 10.0 10.09177 0.09177 1.883 0.048727 #> Dataset 9 A1 91 9.5 10.09177 0.59177 1.883 0.314211 #> Dataset 9 A1 120 9.1 7.91379 -1.18621 1.883 -0.629841 -#> Dataset 9 A1 120 9.0 7.91379 -1.08621 1.883 -0.576745 +#> Dataset 9 A1 120 9.0 7.91379 -1.08621 1.883 -0.576744 #> Dataset 10 parent 0 96.1 93.65257 -2.44743 1.883 -1.299505 #> Dataset 10 parent 0 94.3 93.65257 -0.64743 1.883 -0.343763 #> Dataset 10 parent 8 73.9 77.85906 3.95906 1.883 2.102132 diff --git a/docs/dev/reference/summary.saem.mmkin.html b/docs/dev/reference/summary.saem.mmkin.html index 722415fb..93e1365d 100644 --- a/docs/dev/reference/summary.saem.mmkin.html +++ b/docs/dev/reference/summary.saem.mmkin.html @@ -76,7 +76,7 @@ endpoints such as formation fractions and DT50 values. Optionally </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -260,15 +260,15 @@ saemix authors for the parts inherited from saemix.</p> quiet <span class='op'>=</span> <span class='cn'>TRUE</span>, error_model <span class='op'>=</span> <span class='st'>"tc"</span>, cores <span class='op'>=</span> <span class='fl'>5</span><span class='op'>)</span> <span class='va'>f_saem_dfop_sfo</span> <span class='op'><-</span> <span class='fu'><a href='saem.html'>saem</a></span><span class='op'>(</span><span class='va'>f_mmkin_dfop_sfo</span><span class='op'>)</span> </div><div class='output co'>#> Running main SAEM algorithm -#> [1] "Mon Jan 11 12:42:40 2021" +#> [1] "Sat Feb 6 18:30:00 2021" #> .... #> Minimisation finished -#> [1] "Mon Jan 11 12:42:53 2021"</div><div class='input'><span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>f_saem_dfop_sfo</span>, data <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> +#> [1] "Sat Feb 6 18:30:11 2021"</div><div class='input'><span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>f_saem_dfop_sfo</span>, data <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> </div><div class='output co'>#> saemix version used for fitting: 3.1.9000 -#> mkin version used for pre-fitting: 0.9.50.4 +#> mkin version used for pre-fitting: 1.0.1.9000 #> R version used for fitting: 4.0.3 -#> Date of fit: Mon Jan 11 12:42:54 2021 -#> Date of summary: Mon Jan 11 12:42:54 2021 +#> Date of fit: Sat Feb 6 18:30:12 2021 +#> Date of summary: Sat Feb 6 18:30:12 2021 #> #> Equations: #> d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -283,7 +283,7 @@ saemix authors for the parts inherited from saemix.</p> #> #> Model predictions using solution type analytical #> -#> Fitted in 13.298 s using 300, 100 iterations +#> Fitted in 11.769 s using 300, 100 iterations #> #> Variance model: Two-component variance function #> @@ -291,7 +291,7 @@ saemix authors for the parts inherited from saemix.</p> #> parent_0 log_k_m1 f_parent_qlogis log_k1 log_k2 #> 101.65645 -4.05368 -0.94311 -2.35943 -4.07006 #> g_qlogis -#> -0.01133 +#> -0.01132 #> #> Fixed degradation parameter values: #> None @@ -299,232 +299,232 @@ saemix authors for the parts inherited from saemix.</p> #> Results: #> #> Likelihood computed by importance sampling -#> AIC BIC logLik -#> 830 824.5 -401 +#> AIC BIC logLik +#> 829.3 823.9 -400.7 #> #> Optimised parameters: -#> est. lower upper -#> parent_0 101.4423 97.862 105.0224 -#> log_k_m1 -4.0703 -4.191 -3.9495 -#> f_parent_qlogis -0.9539 -1.313 -0.5949 -#> log_k1 -2.9724 -3.811 -2.1342 -#> log_k2 -3.4977 -4.206 -2.7895 -#> g_qlogis -0.0449 -1.116 1.0262 +#> est. lower upper +#> parent_0 101.29457 97.855 104.7344 +#> log_k_m1 -4.06337 -4.182 -3.9445 +#> f_parent_qlogis -0.94546 -1.307 -0.5841 +#> log_k1 -2.98794 -3.844 -2.1321 +#> log_k2 -3.47891 -4.253 -2.7050 +#> g_qlogis -0.03211 -1.157 1.0931 #> #> Correlation: #> prnt_0 lg_k_1 f_prn_ log_k1 log_k2 -#> log_k_m1 -0.207 -#> f_parent_qlogis -0.148 0.202 -#> log_k1 0.040 -0.038 -0.022 -#> log_k2 0.022 -0.015 -0.009 0.001 -#> g_qlogis -0.012 0.005 0.011 -0.173 -0.130 +#> log_k_m1 -0.202 +#> f_parent_qlogis -0.145 0.195 +#> log_k1 0.094 -0.099 -0.049 +#> log_k2 -0.042 0.056 0.024 -0.097 +#> g_qlogis -0.005 0.000 0.007 -0.160 -0.113 #> #> Random effects: -#> est. lower upper -#> SD.parent_0 2.88564 -0.5163 6.2876 -#> SD.log_k_m1 0.08502 -0.0427 0.2127 -#> SD.f_parent_qlogis 0.38857 0.1350 0.6421 -#> SD.log_k1 0.92338 0.3296 1.5172 -#> SD.log_k2 0.78644 0.2817 1.2912 -#> SD.g_qlogis 0.34614 -0.8727 1.5650 +#> est. lower upper +#> SD.parent_0 2.70085 -0.64980 6.0515 +#> SD.log_k_m1 0.08408 -0.04023 0.2084 +#> SD.f_parent_qlogis 0.39215 0.13695 0.6473 +#> SD.log_k1 0.89280 0.27466 1.5109 +#> SD.log_k2 0.82387 0.26388 1.3838 +#> SD.g_qlogis 0.36468 -0.86978 1.5991 #> #> Variance model: #> est. lower upper -#> a.1 0.65859 0.49250 0.82469 -#> b.1 0.06411 0.05006 0.07817 +#> a.1 0.65724 0.49361 0.82086 +#> b.1 0.06434 0.05034 0.07835 #> #> Backtransformed parameters: #> est. lower upper -#> parent_0 101.44231 97.86220 105.02241 -#> k_m1 0.01707 0.01513 0.01926 -#> f_parent_to_m1 0.27811 0.21201 0.35551 -#> k1 0.05118 0.02213 0.11834 -#> k2 0.03027 0.01491 0.06145 -#> g 0.48878 0.24675 0.73618 +#> parent_0 101.29457 97.85477 104.73437 +#> k_m1 0.01719 0.01526 0.01936 +#> f_parent_to_m1 0.27980 0.21302 0.35798 +#> k1 0.05039 0.02141 0.11859 +#> k2 0.03084 0.01422 0.06687 +#> g 0.49197 0.23916 0.74896 #> #> Resulting formation fractions: #> ff -#> parent_m1 0.2781 -#> parent_sink 0.7219 +#> parent_m1 0.2798 +#> parent_sink 0.7202 #> #> Estimated disappearance times: #> DT50 DT90 DT50back DT50_k1 DT50_k2 -#> parent 17.53 61.64 18.55 13.54 22.9 -#> m1 40.60 134.88 NA NA NA +#> parent 17.49 61.05 18.38 13.76 22.47 +#> m1 40.32 133.94 NA NA NA #> #> Data: -#> ds name time observed predicted residual std standardized -#> ds 1 parent 0 89.8 9.869e+01 8.894553 6.3618 1.398124 -#> ds 1 parent 0 104.1 9.869e+01 -5.405447 6.3618 -0.849676 -#> ds 1 parent 1 88.7 9.413e+01 5.426448 6.0706 0.893897 -#> ds 1 parent 1 95.5 9.413e+01 -1.373552 6.0706 -0.226265 -#> ds 1 parent 3 81.8 8.576e+01 3.961821 5.5377 0.715422 -#> ds 1 parent 3 94.5 8.576e+01 -8.738179 5.5377 -1.577932 -#> ds 1 parent 7 71.5 7.168e+01 0.184828 4.6429 0.039809 -#> ds 1 parent 7 70.3 7.168e+01 1.384828 4.6429 0.298270 -#> ds 1 parent 14 54.2 5.351e+01 -0.688235 3.4934 -0.197008 -#> ds 1 parent 14 49.6 5.351e+01 3.911765 3.4934 1.119747 -#> ds 1 parent 28 31.5 3.209e+01 0.590445 2.1603 0.273322 -#> ds 1 parent 28 28.8 3.209e+01 3.290445 2.1603 1.523177 -#> ds 1 parent 60 12.1 1.272e+01 0.618158 1.0481 0.589761 -#> ds 1 parent 60 13.6 1.272e+01 -0.881842 1.0481 -0.841332 -#> ds 1 parent 90 6.2 6.085e+00 -0.115212 0.7655 -0.150512 -#> ds 1 parent 90 8.3 6.085e+00 -2.215212 0.7655 -2.893953 -#> ds 1 parent 120 2.2 3.009e+00 0.809439 0.6863 1.179470 -#> ds 1 parent 120 2.4 3.009e+00 0.609439 0.6863 0.888041 -#> ds 1 m1 1 0.3 1.129e+00 0.828817 0.6626 1.250938 -#> ds 1 m1 1 0.2 1.129e+00 0.928817 0.6626 1.401869 -#> ds 1 m1 3 2.2 3.141e+00 0.940880 0.6887 1.366187 -#> ds 1 m1 3 3.0 3.141e+00 0.140880 0.6887 0.204562 -#> ds 1 m1 7 6.5 6.326e+00 -0.174162 0.7735 -0.225175 -#> ds 1 m1 7 5.0 6.326e+00 1.325838 0.7735 1.714181 -#> ds 1 m1 14 10.2 9.883e+00 -0.317417 0.9139 -0.347326 -#> ds 1 m1 14 9.5 9.883e+00 0.382583 0.9139 0.418631 -#> ds 1 m1 28 12.2 1.251e+01 0.309856 1.0378 0.298572 -#> ds 1 m1 28 13.4 1.251e+01 -0.890144 1.0378 -0.857726 -#> ds 1 m1 60 11.8 1.086e+01 -0.940009 0.9584 -0.980812 -#> ds 1 m1 60 13.2 1.086e+01 -2.340009 0.9584 -2.441581 -#> ds 1 m1 90 6.6 7.823e+00 1.222977 0.8278 1.477332 -#> ds 1 m1 90 9.3 7.823e+00 -1.477023 0.8278 -1.784214 -#> ds 1 m1 120 3.5 5.315e+00 1.815201 0.7415 2.447906 -#> ds 1 m1 120 5.4 5.315e+00 -0.084799 0.7415 -0.114356 -#> ds 2 parent 0 118.0 1.031e+02 -14.876736 6.6443 -2.239038 -#> ds 2 parent 0 99.8 1.031e+02 3.323264 6.6443 0.500171 -#> ds 2 parent 1 90.2 9.757e+01 7.371379 6.2902 1.171891 -#> ds 2 parent 1 94.6 9.757e+01 2.971379 6.2902 0.472386 -#> ds 2 parent 3 96.1 8.788e+01 -8.222746 5.6724 -1.449599 -#> ds 2 parent 3 78.4 8.788e+01 9.477254 5.6724 1.670758 -#> ds 2 parent 7 77.9 7.293e+01 -4.972272 4.7218 -1.053054 -#> ds 2 parent 7 77.7 7.293e+01 -4.772272 4.7218 -1.010697 -#> ds 2 parent 14 56.0 5.602e+01 0.016773 3.6513 0.004594 -#> ds 2 parent 14 54.7 5.602e+01 1.316773 3.6513 0.360633 -#> ds 2 parent 28 36.6 3.855e+01 1.945779 2.5575 0.760803 -#> ds 2 parent 28 36.8 3.855e+01 1.745779 2.5575 0.682603 -#> ds 2 parent 60 22.1 2.101e+01 -1.086693 1.4996 -0.724663 -#> ds 2 parent 60 24.7 2.101e+01 -3.686693 1.4996 -2.458475 -#> ds 2 parent 90 12.4 1.246e+01 0.058759 1.0353 0.056757 -#> ds 2 parent 90 10.8 1.246e+01 1.658759 1.0353 1.602256 -#> ds 2 parent 120 6.8 7.406e+00 0.606226 0.8119 0.746659 -#> ds 2 parent 120 7.9 7.406e+00 -0.493774 0.8119 -0.608157 -#> ds 2 m1 1 1.3 1.438e+00 0.138236 0.6650 0.207869 -#> ds 2 m1 3 3.7 3.879e+00 0.178617 0.7040 0.253726 -#> ds 2 m1 3 4.7 3.879e+00 -0.821383 0.7040 -1.166780 -#> ds 2 m1 7 8.1 7.389e+00 -0.710951 0.8113 -0.876337 -#> ds 2 m1 7 7.9 7.389e+00 -0.510951 0.8113 -0.629812 -#> ds 2 m1 14 10.1 1.069e+01 0.593533 0.9507 0.624328 -#> ds 2 m1 14 10.3 1.069e+01 0.393533 0.9507 0.413951 -#> ds 2 m1 28 10.7 1.240e+01 1.703647 1.0325 1.649956 -#> ds 2 m1 28 12.2 1.240e+01 0.203647 1.0325 0.197229 -#> ds 2 m1 60 10.7 1.055e+01 -0.147672 0.9442 -0.156405 -#> ds 2 m1 60 12.5 1.055e+01 -1.947672 0.9442 -2.062848 -#> ds 2 m1 90 9.1 8.010e+00 -1.090041 0.8351 -1.305210 -#> ds 2 m1 90 7.4 8.010e+00 0.609959 0.8351 0.730362 -#> ds 2 m1 120 6.1 5.793e+00 -0.306797 0.7561 -0.405759 -#> ds 2 m1 120 4.5 5.793e+00 1.293203 0.7561 1.710347 -#> ds 3 parent 0 106.2 1.035e+02 -2.712344 6.6675 -0.406801 -#> ds 3 parent 0 106.9 1.035e+02 -3.412344 6.6675 -0.511788 -#> ds 3 parent 1 107.4 9.548e+01 -11.924044 6.1566 -1.936801 -#> ds 3 parent 1 96.1 9.548e+01 -0.624044 6.1566 -0.101362 -#> ds 3 parent 3 79.4 8.246e+01 3.056105 5.3274 0.573662 -#> ds 3 parent 3 82.6 8.246e+01 -0.143895 5.3274 -0.027010 -#> ds 3 parent 7 63.9 6.489e+01 0.991141 4.2122 0.235304 -#> ds 3 parent 7 62.4 6.489e+01 2.491141 4.2122 0.591416 -#> ds 3 parent 14 51.0 4.869e+01 -2.306824 3.1906 -0.723013 -#> ds 3 parent 14 47.1 4.869e+01 1.593176 3.1906 0.499338 -#> ds 3 parent 28 36.1 3.480e+01 -1.304261 2.3260 -0.560722 -#> ds 3 parent 28 36.6 3.480e+01 -1.804261 2.3260 -0.775679 -#> ds 3 parent 60 20.1 1.988e+01 -0.221952 1.4346 -0.154719 -#> ds 3 parent 60 19.8 1.988e+01 0.078048 1.4346 0.054406 -#> ds 3 parent 90 11.3 1.194e+01 0.642458 1.0099 0.636132 -#> ds 3 parent 90 10.7 1.194e+01 1.242458 1.0099 1.230224 -#> ds 3 parent 120 8.2 7.176e+00 -1.023847 0.8034 -1.274423 -#> ds 3 parent 120 7.3 7.176e+00 -0.123847 0.8034 -0.154158 -#> ds 3 m1 0 0.8 8.527e-13 -0.800000 0.6586 -1.214712 -#> ds 3 m1 1 1.8 1.856e+00 0.055925 0.6693 0.083562 -#> ds 3 m1 1 2.3 1.856e+00 -0.444075 0.6693 -0.663537 -#> ds 3 m1 3 4.2 4.780e+00 0.580164 0.7264 0.798676 -#> ds 3 m1 3 4.1 4.780e+00 0.680164 0.7264 0.936340 -#> ds 3 m1 7 6.8 8.410e+00 1.609920 0.8512 1.891455 -#> ds 3 m1 7 10.1 8.410e+00 -1.690080 0.8512 -1.985633 -#> ds 3 m1 14 11.4 1.098e+01 -0.424444 0.9638 -0.440389 -#> ds 3 m1 14 12.8 1.098e+01 -1.824444 0.9638 -1.892979 -#> ds 3 m1 28 11.5 1.142e+01 -0.079336 0.9848 -0.080558 -#> ds 3 m1 28 10.6 1.142e+01 0.820664 0.9848 0.833311 -#> ds 3 m1 60 7.5 9.110e+00 1.610231 0.8803 1.829222 -#> ds 3 m1 60 8.6 9.110e+00 0.510231 0.8803 0.579622 -#> ds 3 m1 90 7.3 6.799e+00 -0.501085 0.7898 -0.634463 -#> ds 3 m1 90 8.1 6.799e+00 -1.301085 0.7898 -1.647404 -#> ds 3 m1 120 5.3 4.868e+00 -0.431505 0.7288 -0.592064 -#> ds 3 m1 120 3.8 4.868e+00 1.068495 0.7288 1.466073 -#> ds 4 parent 0 104.7 9.926e+01 -5.444622 6.3975 -0.851049 -#> ds 4 parent 0 88.3 9.926e+01 10.955378 6.3975 1.712436 -#> ds 4 parent 1 94.2 9.618e+01 1.978413 6.2013 0.319030 -#> ds 4 parent 1 94.6 9.618e+01 1.578413 6.2013 0.254527 -#> ds 4 parent 3 78.1 9.037e+01 12.268550 5.8311 2.103985 -#> ds 4 parent 3 96.5 9.037e+01 -6.131450 5.8311 -1.051508 -#> ds 4 parent 7 76.2 7.999e+01 3.794958 5.1708 0.733918 -#> ds 4 parent 7 77.8 7.999e+01 2.194958 5.1708 0.424489 -#> ds 4 parent 14 70.8 6.518e+01 -5.624996 4.2301 -1.329742 -#> ds 4 parent 14 67.3 6.518e+01 -2.124996 4.2301 -0.502346 -#> ds 4 parent 28 43.1 4.462e+01 1.517860 2.9354 0.517085 -#> ds 4 parent 28 45.1 4.462e+01 -0.482140 2.9354 -0.164249 -#> ds 4 parent 60 21.3 2.130e+01 -0.003305 1.5159 -0.002180 -#> ds 4 parent 60 23.5 2.130e+01 -2.203305 1.5159 -1.453435 -#> ds 4 parent 90 11.8 1.180e+01 0.002834 1.0032 0.002825 -#> ds 4 parent 90 12.1 1.180e+01 -0.297166 1.0032 -0.296226 -#> ds 4 parent 120 7.0 6.868e+00 -0.132251 0.7922 -0.166937 -#> ds 4 parent 120 6.2 6.868e+00 0.667749 0.7922 0.842879 -#> ds 4 m1 0 1.6 0.000e+00 -1.600000 0.6586 -2.429424 -#> ds 4 m1 1 0.9 6.826e-01 -0.217363 0.6600 -0.329315 -#> ds 4 m1 3 3.7 1.935e+00 -1.765082 0.6702 -2.633768 -#> ds 4 m1 3 2.0 1.935e+00 -0.065082 0.6702 -0.097112 -#> ds 4 m1 7 3.6 4.035e+00 0.434805 0.7076 0.614501 -#> ds 4 m1 7 3.8 4.035e+00 0.234805 0.7076 0.331845 -#> ds 4 m1 14 7.1 6.652e+00 -0.448187 0.7846 -0.571220 -#> ds 4 m1 14 6.6 6.652e+00 0.051813 0.7846 0.066036 -#> ds 4 m1 28 9.5 9.156e+00 -0.343805 0.8822 -0.389696 -#> ds 4 m1 28 9.3 9.156e+00 -0.143805 0.8822 -0.163000 -#> ds 4 m1 60 8.3 8.848e+00 0.547762 0.8692 0.630185 -#> ds 4 m1 60 9.0 8.848e+00 -0.152238 0.8692 -0.175146 -#> ds 4 m1 90 6.6 6.674e+00 0.073979 0.7854 0.094194 -#> ds 4 m1 90 7.7 6.674e+00 -1.026021 0.7854 -1.306390 -#> ds 4 m1 120 3.7 4.668e+00 0.967537 0.7234 1.337503 -#> ds 4 m1 120 3.5 4.668e+00 1.167537 0.7234 1.613979 -#> ds 5 parent 0 110.4 1.022e+02 -8.170986 6.5872 -1.240433 -#> ds 5 parent 0 112.1 1.022e+02 -9.870986 6.5872 -1.498509 -#> ds 5 parent 1 93.5 9.513e+01 1.630764 6.1346 0.265832 -#> ds 5 parent 1 91.0 9.513e+01 4.130764 6.1346 0.673359 -#> ds 5 parent 3 71.0 8.296e+01 11.964279 5.3597 2.232268 -#> ds 5 parent 3 89.7 8.296e+01 -6.735721 5.3597 -1.256735 -#> ds 5 parent 7 60.4 6.495e+01 4.547441 4.2157 1.078684 -#> ds 5 parent 7 59.1 6.495e+01 5.847441 4.2157 1.387053 -#> ds 5 parent 14 56.5 4.626e+01 -10.241319 3.0380 -3.371047 -#> ds 5 parent 14 47.0 4.626e+01 -0.741319 3.0380 -0.244014 -#> ds 5 parent 28 30.2 3.026e+01 0.058478 2.0487 0.028544 -#> ds 5 parent 28 23.9 3.026e+01 6.358478 2.0487 3.103661 -#> ds 5 parent 60 17.0 1.792e+01 0.919046 1.3242 0.694024 -#> ds 5 parent 60 18.7 1.792e+01 -0.780954 1.3242 -0.589742 -#> ds 5 parent 90 11.3 1.187e+01 0.573917 1.0066 0.570144 -#> ds 5 parent 90 11.9 1.187e+01 -0.026083 1.0066 -0.025912 -#> ds 5 parent 120 9.0 7.898e+00 -1.102089 0.8307 -1.326622 -#> ds 5 parent 120 8.1 7.898e+00 -0.202089 0.8307 -0.243261 -#> ds 5 m1 0 0.7 -1.421e-14 -0.700000 0.6586 -1.062873 -#> ds 5 m1 1 3.0 3.144e+00 0.143526 0.6887 0.208390 -#> ds 5 m1 1 2.6 3.144e+00 0.543526 0.6887 0.789161 -#> ds 5 m1 3 5.1 8.390e+00 3.290265 0.8504 3.869277 -#> ds 5 m1 3 7.5 8.390e+00 0.890265 0.8504 1.046932 -#> ds 5 m1 7 16.5 1.566e+01 -0.841368 1.2007 -0.700751 -#> ds 5 m1 7 19.0 1.566e+01 -3.341368 1.2007 -2.782928 -#> ds 5 m1 14 22.9 2.188e+01 -1.017753 1.5498 -0.656687 -#> ds 5 m1 14 23.2 2.188e+01 -1.317753 1.5498 -0.850257 -#> ds 5 m1 28 22.2 2.386e+01 1.655914 1.6652 0.994399 -#> ds 5 m1 28 24.4 2.386e+01 -0.544086 1.6652 -0.326731 -#> ds 5 m1 60 15.5 1.859e+01 3.091124 1.3618 2.269915 -#> ds 5 m1 60 19.8 1.859e+01 -1.208876 1.3618 -0.887718 -#> ds 5 m1 90 14.9 1.372e+01 -1.176815 1.0990 -1.070784 -#> ds 5 m1 90 14.2 1.372e+01 -0.476815 1.0990 -0.433854 -#> ds 5 m1 120 10.9 9.961e+00 -0.938796 0.9174 -1.023332 -#> ds 5 m1 120 10.4 9.961e+00 -0.438796 0.9174 -0.478308</div><div class='input'><span class='co'># }</span> +#> ds name time observed predicted residual std standardized +#> ds 1 parent 0 89.8 9.878e+01 8.98039 6.3899 1.40541 +#> ds 1 parent 0 104.1 9.878e+01 -5.31961 6.3899 -0.83251 +#> ds 1 parent 1 88.7 9.422e+01 5.52084 6.0981 0.90533 +#> ds 1 parent 1 95.5 9.422e+01 -1.27916 6.0981 -0.20976 +#> ds 1 parent 3 81.8 8.587e+01 4.06752 5.5641 0.73103 +#> ds 1 parent 3 94.5 8.587e+01 -8.63248 5.5641 -1.55147 +#> ds 1 parent 7 71.5 7.180e+01 0.29615 4.6662 0.06347 +#> ds 1 parent 7 70.3 7.180e+01 1.49615 4.6662 0.32063 +#> ds 1 parent 14 54.2 5.360e+01 -0.59602 3.5112 -0.16975 +#> ds 1 parent 14 49.6 5.360e+01 4.00398 3.5112 1.14035 +#> ds 1 parent 28 31.5 3.213e+01 0.62529 2.1691 0.28828 +#> ds 1 parent 28 28.8 3.213e+01 3.32529 2.1691 1.53306 +#> ds 1 parent 60 12.1 1.271e+01 0.60718 1.0490 0.57879 +#> ds 1 parent 60 13.6 1.271e+01 -0.89282 1.0490 -0.85108 +#> ds 1 parent 90 6.2 6.080e+00 -0.12020 0.7649 -0.15716 +#> ds 1 parent 90 8.3 6.080e+00 -2.22020 0.7649 -2.90279 +#> ds 1 parent 120 2.2 3.011e+00 0.81059 0.6852 1.18302 +#> ds 1 parent 120 2.4 3.011e+00 0.61059 0.6852 0.89113 +#> ds 1 m1 1 0.3 1.131e+00 0.83071 0.6613 1.25628 +#> ds 1 m1 1 0.2 1.131e+00 0.93071 0.6613 1.40750 +#> ds 1 m1 3 2.2 3.147e+00 0.94691 0.6877 1.37688 +#> ds 1 m1 3 3.0 3.147e+00 0.14691 0.6877 0.21361 +#> ds 1 m1 7 6.5 6.341e+00 -0.15949 0.7736 -0.20618 +#> ds 1 m1 7 5.0 6.341e+00 1.34051 0.7736 1.73290 +#> ds 1 m1 14 10.2 9.910e+00 -0.28991 0.9157 -0.31659 +#> ds 1 m1 14 9.5 9.910e+00 0.41009 0.9157 0.44783 +#> ds 1 m1 28 12.2 1.255e+01 0.34690 1.0410 0.33323 +#> ds 1 m1 28 13.4 1.255e+01 -0.85310 1.0410 -0.81949 +#> ds 1 m1 60 11.8 1.087e+01 -0.92713 0.9599 -0.96586 +#> ds 1 m1 60 13.2 1.087e+01 -2.32713 0.9599 -2.42434 +#> ds 1 m1 90 6.6 7.813e+00 1.21254 0.8274 1.46541 +#> ds 1 m1 90 9.3 7.813e+00 -1.48746 0.8274 -1.79766 +#> ds 1 m1 120 3.5 5.295e+00 1.79489 0.7403 2.42457 +#> ds 1 m1 120 5.4 5.295e+00 -0.10511 0.7403 -0.14198 +#> ds 2 parent 0 118.0 1.074e+02 -10.63436 6.9396 -1.53242 +#> ds 2 parent 0 99.8 1.074e+02 7.56564 6.9396 1.09021 +#> ds 2 parent 1 90.2 1.012e+02 10.96486 6.5425 1.67594 +#> ds 2 parent 1 94.6 1.012e+02 6.56486 6.5425 1.00342 +#> ds 2 parent 3 96.1 9.054e+01 -5.56014 5.8627 -0.94839 +#> ds 2 parent 3 78.4 9.054e+01 12.13986 5.8627 2.07069 +#> ds 2 parent 7 77.9 7.468e+01 -3.21805 4.8501 -0.66350 +#> ds 2 parent 7 77.7 7.468e+01 -3.01805 4.8501 -0.62226 +#> ds 2 parent 14 56.0 5.748e+01 1.47774 3.7563 0.39340 +#> ds 2 parent 14 54.7 5.748e+01 2.77774 3.7563 0.73948 +#> ds 2 parent 28 36.6 3.996e+01 3.36317 2.6541 1.26717 +#> ds 2 parent 28 36.8 3.996e+01 3.16317 2.6541 1.19182 +#> ds 2 parent 60 22.1 2.132e+01 -0.78225 1.5210 -0.51430 +#> ds 2 parent 60 24.7 2.132e+01 -3.38225 1.5210 -2.22369 +#> ds 2 parent 90 12.4 1.215e+01 -0.25010 1.0213 -0.24487 +#> ds 2 parent 90 10.8 1.215e+01 1.34990 1.0213 1.32169 +#> ds 2 parent 120 6.8 6.931e+00 0.13105 0.7943 0.16500 +#> ds 2 parent 120 7.9 6.931e+00 -0.96895 0.7943 -1.21994 +#> ds 2 m1 1 1.3 1.519e+00 0.21924 0.6645 0.32995 +#> ds 2 m1 3 3.7 4.049e+00 0.34891 0.7070 0.49351 +#> ds 2 m1 3 4.7 4.049e+00 -0.65109 0.7070 -0.92094 +#> ds 2 m1 7 8.1 7.565e+00 -0.53526 0.8179 -0.65448 +#> ds 2 m1 7 7.9 7.565e+00 -0.33526 0.8179 -0.40993 +#> ds 2 m1 14 10.1 1.071e+01 0.60614 0.9521 0.63663 +#> ds 2 m1 14 10.3 1.071e+01 0.40614 0.9521 0.42657 +#> ds 2 m1 28 10.7 1.224e+01 1.54440 1.0260 1.50526 +#> ds 2 m1 28 12.2 1.224e+01 0.04440 1.0260 0.04327 +#> ds 2 m1 60 10.7 1.056e+01 -0.14005 0.9453 -0.14815 +#> ds 2 m1 60 12.5 1.056e+01 -1.94005 0.9453 -2.05226 +#> ds 2 m1 90 9.1 8.089e+00 -1.01088 0.8384 -1.20577 +#> ds 2 m1 90 7.4 8.089e+00 0.68912 0.8384 0.82197 +#> ds 2 m1 120 6.1 5.855e+00 -0.24463 0.7576 -0.32292 +#> ds 2 m1 120 4.5 5.855e+00 1.35537 0.7576 1.78911 +#> ds 3 parent 0 106.2 1.095e+02 3.30335 7.0765 0.46680 +#> ds 3 parent 0 106.9 1.095e+02 2.60335 7.0765 0.36788 +#> ds 3 parent 1 107.4 9.939e+01 -8.01282 6.4287 -1.24641 +#> ds 3 parent 1 96.1 9.939e+01 3.28718 6.4287 0.51133 +#> ds 3 parent 3 79.4 8.365e+01 4.24698 5.4222 0.78326 +#> ds 3 parent 3 82.6 8.365e+01 1.04698 5.4222 0.19309 +#> ds 3 parent 7 63.9 6.405e+01 0.14704 4.1732 0.03523 +#> ds 3 parent 7 62.4 6.405e+01 1.64704 4.1732 0.39467 +#> ds 3 parent 14 51.0 4.795e+01 -3.04985 3.1546 -0.96681 +#> ds 3 parent 14 47.1 4.795e+01 0.85015 3.1546 0.26950 +#> ds 3 parent 28 36.1 3.501e+01 -1.09227 2.3465 -0.46549 +#> ds 3 parent 28 36.6 3.501e+01 -1.59227 2.3465 -0.67858 +#> ds 3 parent 60 20.1 2.012e+01 0.02116 1.4520 0.01457 +#> ds 3 parent 60 19.8 2.012e+01 0.32116 1.4520 0.22119 +#> ds 3 parent 90 11.3 1.206e+01 0.76096 1.0170 0.74826 +#> ds 3 parent 90 10.7 1.206e+01 1.36096 1.0170 1.33825 +#> ds 3 parent 120 8.2 7.230e+00 -0.97022 0.8052 -1.20493 +#> ds 3 parent 120 7.3 7.230e+00 -0.07022 0.8052 -0.08721 +#> ds 3 m1 0 0.8 -5.684e-13 -0.80000 0.6572 -1.21722 +#> ds 3 m1 1 1.8 2.045e+00 0.24538 0.6703 0.36608 +#> ds 3 m1 1 2.3 2.045e+00 -0.25462 0.6703 -0.37987 +#> ds 3 m1 3 4.2 5.136e+00 0.93594 0.7356 1.27228 +#> ds 3 m1 3 4.1 5.136e+00 1.03594 0.7356 1.40822 +#> ds 3 m1 7 6.8 8.674e+00 1.87438 0.8623 2.17381 +#> ds 3 m1 7 10.1 8.674e+00 -1.42562 0.8623 -1.65335 +#> ds 3 m1 14 11.4 1.083e+01 -0.56746 0.9580 -0.59233 +#> ds 3 m1 14 12.8 1.083e+01 -1.96746 0.9580 -2.05369 +#> ds 3 m1 28 11.5 1.098e+01 -0.51762 0.9651 -0.53637 +#> ds 3 m1 28 10.6 1.098e+01 0.38238 0.9651 0.39623 +#> ds 3 m1 60 7.5 8.889e+00 1.38911 0.8713 1.59436 +#> ds 3 m1 60 8.6 8.889e+00 0.28911 0.8713 0.33183 +#> ds 3 m1 90 7.3 6.774e+00 -0.52608 0.7886 -0.66708 +#> ds 3 m1 90 8.1 6.774e+00 -1.32608 0.7886 -1.68150 +#> ds 3 m1 120 5.3 4.954e+00 -0.34584 0.7305 -0.47345 +#> ds 3 m1 120 3.8 4.954e+00 1.15416 0.7305 1.58004 +#> ds 4 parent 0 104.7 9.957e+01 -5.13169 6.4403 -0.79681 +#> ds 4 parent 0 88.3 9.957e+01 11.26831 6.4403 1.74966 +#> ds 4 parent 1 94.2 9.644e+01 2.23888 6.2400 0.35879 +#> ds 4 parent 1 94.6 9.644e+01 1.83888 6.2400 0.29469 +#> ds 4 parent 3 78.1 9.054e+01 12.43946 5.8627 2.12180 +#> ds 4 parent 3 96.5 9.054e+01 -5.96054 5.8627 -1.01669 +#> ds 4 parent 7 76.2 8.004e+01 3.83771 5.1918 0.73919 +#> ds 4 parent 7 77.8 8.004e+01 2.23771 5.1918 0.43101 +#> ds 4 parent 14 70.8 6.511e+01 -5.69246 4.2406 -1.34238 +#> ds 4 parent 14 67.3 6.511e+01 -2.19246 4.2406 -0.51702 +#> ds 4 parent 28 43.1 4.454e+01 1.43744 2.9401 0.48890 +#> ds 4 parent 28 45.1 4.454e+01 -0.56256 2.9401 -0.19134 +#> ds 4 parent 60 21.3 2.132e+01 0.02005 1.5211 0.01318 +#> ds 4 parent 60 23.5 2.132e+01 -2.17995 1.5211 -1.43310 +#> ds 4 parent 90 11.8 1.182e+01 0.02167 1.0053 0.02156 +#> ds 4 parent 90 12.1 1.182e+01 -0.27833 1.0053 -0.27687 +#> ds 4 parent 120 7.0 6.852e+00 -0.14780 0.7914 -0.18675 +#> ds 4 parent 120 6.2 6.852e+00 0.65220 0.7914 0.82408 +#> ds 4 m1 0 1.6 -5.684e-14 -1.60000 0.6572 -2.43444 +#> ds 4 m1 1 0.9 6.918e-01 -0.20821 0.6587 -0.31607 +#> ds 4 m1 3 3.7 1.959e+00 -1.74131 0.6692 -2.60204 +#> ds 4 m1 3 2.0 1.959e+00 -0.04131 0.6692 -0.06173 +#> ds 4 m1 7 3.6 4.076e+00 0.47590 0.7076 0.67252 +#> ds 4 m1 7 3.8 4.076e+00 0.27590 0.7076 0.38989 +#> ds 4 m1 14 7.1 6.698e+00 -0.40189 0.7859 -0.51135 +#> ds 4 m1 14 6.6 6.698e+00 0.09811 0.7859 0.12483 +#> ds 4 m1 28 9.5 9.175e+00 -0.32492 0.8835 -0.36779 +#> ds 4 m1 28 9.3 9.175e+00 -0.12492 0.8835 -0.14141 +#> ds 4 m1 60 8.3 8.818e+00 0.51810 0.8683 0.59671 +#> ds 4 m1 60 9.0 8.818e+00 -0.18190 0.8683 -0.20949 +#> ds 4 m1 90 6.6 6.645e+00 0.04480 0.7841 0.05713 +#> ds 4 m1 90 7.7 6.645e+00 -1.05520 0.7841 -1.34581 +#> ds 4 m1 120 3.7 4.648e+00 0.94805 0.7221 1.31293 +#> ds 4 m1 120 3.5 4.648e+00 1.14805 0.7221 1.58991 +#> ds 5 parent 0 110.4 1.026e+02 -7.81752 6.6333 -1.17853 +#> ds 5 parent 0 112.1 1.026e+02 -9.51752 6.6333 -1.43482 +#> ds 5 parent 1 93.5 9.560e+01 2.10274 6.1865 0.33989 +#> ds 5 parent 1 91.0 9.560e+01 4.60274 6.1865 0.74399 +#> ds 5 parent 3 71.0 8.356e+01 12.55799 5.4165 2.31846 +#> ds 5 parent 3 89.7 8.356e+01 -6.14201 5.4165 -1.13394 +#> ds 5 parent 7 60.4 6.550e+01 5.09732 4.2653 1.19506 +#> ds 5 parent 7 59.1 6.550e+01 6.39732 4.2653 1.49984 +#> ds 5 parent 14 56.5 4.641e+01 -10.09145 3.0576 -3.30044 +#> ds 5 parent 14 47.0 4.641e+01 -0.59145 3.0576 -0.19344 +#> ds 5 parent 28 30.2 2.982e+01 -0.37647 2.0284 -0.18560 +#> ds 5 parent 28 23.9 2.982e+01 5.92353 2.0284 2.92028 +#> ds 5 parent 60 17.0 1.754e+01 0.53981 1.3060 0.41332 +#> ds 5 parent 60 18.7 1.754e+01 -1.16019 1.3060 -0.88834 +#> ds 5 parent 90 11.3 1.175e+01 0.45050 1.0018 0.44969 +#> ds 5 parent 90 11.9 1.175e+01 -0.14950 1.0018 -0.14923 +#> ds 5 parent 120 9.0 7.915e+00 -1.08476 0.8315 -1.30462 +#> ds 5 parent 120 8.1 7.915e+00 -0.18476 0.8315 -0.22220 +#> ds 5 m1 0 0.7 0.000e+00 -0.70000 0.6572 -1.06507 +#> ds 5 m1 1 3.0 3.062e+00 0.06170 0.6861 0.08992 +#> ds 5 m1 1 2.6 3.062e+00 0.46170 0.6861 0.67290 +#> ds 5 m1 3 5.1 8.209e+00 3.10938 0.8432 3.68760 +#> ds 5 m1 3 7.5 8.209e+00 0.70938 0.8432 0.84130 +#> ds 5 m1 7 16.5 1.544e+01 -1.05567 1.1914 -0.88605 +#> ds 5 m1 7 19.0 1.544e+01 -3.55567 1.1914 -2.98436 +#> ds 5 m1 14 22.9 2.181e+01 -1.08765 1.5498 -0.70181 +#> ds 5 m1 14 23.2 2.181e+01 -1.38765 1.5498 -0.89539 +#> ds 5 m1 28 22.2 2.404e+01 1.83624 1.6805 1.09270 +#> ds 5 m1 28 24.4 2.404e+01 -0.36376 1.6805 -0.21647 +#> ds 5 m1 60 15.5 1.875e+01 3.25390 1.3741 2.36805 +#> ds 5 m1 60 19.8 1.875e+01 -1.04610 1.3741 -0.76131 +#> ds 5 m1 90 14.9 1.380e+01 -1.09507 1.1050 -0.99102 +#> ds 5 m1 90 14.2 1.380e+01 -0.39507 1.1050 -0.35753 +#> ds 5 m1 120 10.9 1.002e+01 -0.88429 0.9205 -0.96069 +#> ds 5 m1 120 10.4 1.002e+01 -0.38429 0.9205 -0.41749</div><div class='input'><span class='co'># }</span> </div></pre> </div> diff --git a/docs/dev/reference/transform_odeparms.html b/docs/dev/reference/transform_odeparms.html index 46b66073..6e19505f 100644 --- a/docs/dev/reference/transform_odeparms.html +++ b/docs/dev/reference/transform_odeparms.html @@ -77,7 +77,7 @@ the ilr transformation is used." /> </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">0.9.50.4</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.1.9000</span> </span> </div> @@ -126,7 +126,7 @@ the ilr transformation is used." /> <ul class="nav navbar-nav navbar-right"> <li> <a href="https://github.com/jranke/mkin/"> - <span class="fab fa fab fa-github fa-lg"></span> + <span class="fab fa-github fa-lg"></span> </a> </li> @@ -231,50 +231,64 @@ This is no problem for the internal use in <a href='mkinfit.html'>mkinfit</a>.</ <pre class="examples"><div class='input'> <span class='va'>SFO_SFO</span> <span class='op'><-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span> parent <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span>, to <span class='op'>=</span> <span class='st'>"m1"</span>, sink <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span>, - m1 <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span><span class='op'>)</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='message'>Temporary DLL for differentials generated and loaded</span></div><div class='input'><span class='co'># Fit the model to the FOCUS example dataset D using defaults</span> -<span class='va'>fit</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='va'>FOCUS_2006_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='warning'>Warning: Observations with value of zero were removed from the data</span></div><div class='input'><span class='va'>fit.s</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>fit</span><span class='op'>)</span> + m1 <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span><span class='op'>)</span>, use_of_ff <span class='op'>=</span> <span class='st'>"min"</span><span class='op'>)</span> +</div><div class='output co'>#> <span class='message'>Temporary DLL for differentials generated and loaded</span></div><div class='input'> +<span class='co'># Fit the model to the FOCUS example dataset D using defaults</span> +<span class='va'>FOCUS_D</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/subset.html'>subset</a></span><span class='op'>(</span><span class='va'>FOCUS_2006_D</span>, <span class='va'>value</span> <span class='op'>!=</span> <span class='fl'>0</span><span class='op'>)</span> <span class='co'># remove zero values to avoid warning</span> +<span class='va'>fit</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> +<span class='va'>fit.s</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>fit</span><span class='op'>)</span> <span class='co'># Transformed and backtransformed parameters</span> <span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>fit.s</span><span class='op'>$</span><span class='va'>par</span>, <span class='fl'>3</span><span class='op'>)</span> -</div><div class='output co'>#> Estimate Std. Error Lower Upper -#> parent_0 99.5985 1.5702 96.404 102.79 -#> log_k_parent -2.3157 0.0409 -2.399 -2.23 -#> log_k_m1 -5.2475 0.1332 -5.518 -4.98 -#> f_parent_qlogis 0.0579 0.0893 -0.124 0.24 -#> sigma 3.1255 0.3585 2.396 3.85</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>fit.s</span><span class='op'>$</span><span class='va'>bpar</span>, <span class='fl'>3</span><span class='op'>)</span> -</div><div class='output co'>#> Estimate se_notrans t value Pr(>t) Lower Upper -#> parent_0 99.59848 1.57022 63.43 2.30e-36 96.40383 102.7931 -#> k_parent 0.09870 0.00403 24.47 4.96e-23 0.09082 0.1073 -#> k_m1 0.00526 0.00070 7.51 6.16e-09 0.00401 0.0069 -#> f_parent_to_m1 0.51448 0.02230 23.07 3.10e-22 0.46912 0.5596 -#> sigma 3.12550 0.35852 8.72 2.24e-10 2.39609 3.8549</div><div class='input'> +</div><div class='output co'>#> Estimate Std. Error Lower Upper +#> parent_0 99.60 1.5702 96.40 102.79 +#> log_k_parent_sink -3.04 0.0763 -3.19 -2.88 +#> log_k_parent_m1 -2.98 0.0403 -3.06 -2.90 +#> log_k_m1_sink -5.25 0.1332 -5.52 -4.98 +#> sigma 3.13 0.3585 2.40 3.85</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>fit.s</span><span class='op'>$</span><span class='va'>bpar</span>, <span class='fl'>3</span><span class='op'>)</span> +</div><div class='output co'>#> Estimate se_notrans t value Pr(>t) Lower Upper +#> parent_0 99.59848 1.57022 63.43 2.30e-36 96.40384 102.7931 +#> k_parent_sink 0.04792 0.00365 13.11 6.13e-15 0.04103 0.0560 +#> k_parent_m1 0.05078 0.00205 24.80 3.27e-23 0.04678 0.0551 +#> k_m1_sink 0.00526 0.00070 7.51 6.16e-09 0.00401 0.0069 +#> sigma 3.12550 0.35852 8.72 2.24e-10 2.39609 3.8549</div><div class='input'> <span class='co'># \dontrun{</span> -<span class='co'># Compare to the version without transforming rate parameters</span> -<span class='va'>fit.2</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='va'>FOCUS_2006_D</span>, transform_rates <span class='op'>=</span> <span class='cn'>FALSE</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='warning'>Warning: Observations with value of zero were removed from the data</span></div><div class='output co'>#> <span class='error'>Error in if (cost < cost.current) { assign("cost.current", cost, inherits = TRUE) if (!quiet) cat(ifelse(OLS, "Sum of squared residuals", "Negative log-likelihood"), " at call ", calls, ": ", signif(cost.current, 6), "\n", sep = "")}: missing value where TRUE/FALSE needed</span></div><div class='output co'>#> <span class='message'>Timing stopped at: 0.006 0 0.005</span></div><div class='input'><span class='va'>fit.2.s</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>fit.2</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='error'>Error in h(simpleError(msg, call)): error in evaluating the argument 'object' in selecting a method for function 'summary': object 'fit.2' not found</span></div><div class='input'><span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>fit.2.s</span><span class='op'>$</span><span class='va'>par</span>, <span class='fl'>3</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='error'>Error in h(simpleError(msg, call)): error in evaluating the argument 'x' in selecting a method for function 'print': object 'fit.2.s' not found</span></div><div class='input'><span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>fit.2.s</span><span class='op'>$</span><span class='va'>bpar</span>, <span class='fl'>3</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='error'>Error in h(simpleError(msg, call)): error in evaluating the argument 'x' in selecting a method for function 'print': object 'fit.2.s' not found</span></div><div class='input'><span class='co'># }</span> +<span class='co'># Compare to the version without transforming rate parameters (does not work</span> +<span class='co'># with analytical solution, we get NA values for m1 in predictions)</span> +<span class='va'>fit.2</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO</span>, <span class='va'>FOCUS_D</span>, transform_rates <span class='op'>=</span> <span class='cn'>FALSE</span>, + solution_type <span class='op'>=</span> <span class='st'>"deSolve"</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> +<span class='va'>fit.2.s</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>fit.2</span><span class='op'>)</span> +<span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>fit.2.s</span><span class='op'>$</span><span class='va'>par</span>, <span class='fl'>3</span><span class='op'>)</span> +</div><div class='output co'>#> Estimate Std. Error Lower Upper +#> parent_0 99.59848 1.57022 96.40384 1.03e+02 +#> k_parent_sink 0.04792 0.00365 0.04049 5.54e-02 +#> k_parent_m1 0.05078 0.00205 0.04661 5.49e-02 +#> k_m1_sink 0.00526 0.00070 0.00384 6.69e-03 +#> sigma 3.12550 0.35852 2.39609 3.85e+00</div><div class='input'><span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>fit.2.s</span><span class='op'>$</span><span class='va'>bpar</span>, <span class='fl'>3</span><span class='op'>)</span> +</div><div class='output co'>#> Estimate se_notrans t value Pr(>t) Lower Upper +#> parent_0 99.59848 1.57022 63.43 2.30e-36 96.40384 1.03e+02 +#> k_parent_sink 0.04792 0.00365 13.11 6.13e-15 0.04049 5.54e-02 +#> k_parent_m1 0.05078 0.00205 24.80 3.27e-23 0.04661 5.49e-02 +#> k_m1_sink 0.00526 0.00070 7.51 6.16e-09 0.00384 6.69e-03 +#> sigma 3.12550 0.35852 8.72 2.24e-10 2.39609 3.85e+00</div><div class='input'><span class='co'># }</span> <span class='va'>initials</span> <span class='op'><-</span> <span class='va'>fit</span><span class='op'>$</span><span class='va'>start</span><span class='op'>$</span><span class='va'>value</span> <span class='fu'><a href='https://rdrr.io/r/base/names.html'>names</a></span><span class='op'>(</span><span class='va'>initials</span><span class='op'>)</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/base/colnames.html'>rownames</a></span><span class='op'>(</span><span class='va'>fit</span><span class='op'>$</span><span class='va'>start</span><span class='op'>)</span> <span class='va'>transformed</span> <span class='op'><-</span> <span class='va'>fit</span><span class='op'>$</span><span class='va'>start_transformed</span><span class='op'>$</span><span class='va'>value</span> <span class='fu'><a href='https://rdrr.io/r/base/names.html'>names</a></span><span class='op'>(</span><span class='va'>transformed</span><span class='op'>)</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/base/colnames.html'>rownames</a></span><span class='op'>(</span><span class='va'>fit</span><span class='op'>$</span><span class='va'>start_transformed</span><span class='op'>)</span> <span class='fu'>transform_odeparms</span><span class='op'>(</span><span class='va'>initials</span>, <span class='va'>SFO_SFO</span><span class='op'>)</span> -</div><div class='output co'>#> parent_0 log_k_parent log_k_m1 f_parent_qlogis -#> 100.750000 -2.302585 -2.301586 0.000000 </div><div class='input'><span class='fu'>backtransform_odeparms</span><span class='op'>(</span><span class='va'>transformed</span>, <span class='va'>SFO_SFO</span><span class='op'>)</span> -</div><div class='output co'>#> parent_0 k_parent k_m1 f_parent_to_m1 -#> 100.7500 0.1000 0.1001 0.5000 </div><div class='input'> +</div><div class='output co'>#> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink +#> 100.750000 -2.302585 -2.301586 -2.300587 </div><div class='input'><span class='fu'>backtransform_odeparms</span><span class='op'>(</span><span class='va'>transformed</span>, <span class='va'>SFO_SFO</span><span class='op'>)</span> +</div><div class='output co'>#> parent_0 k_parent_sink k_parent_m1 k_m1_sink +#> 100.7500 0.1000 0.1001 0.1002 </div><div class='input'> <span class='co'># \dontrun{</span> -<span class='co'># The case of formation fractions</span> +<span class='co'># The case of formation fractions (this is now the default)</span> <span class='va'>SFO_SFO.ff</span> <span class='op'><-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span> parent <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span>, to <span class='op'>=</span> <span class='st'>"m1"</span>, sink <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span>, m1 <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span><span class='op'>)</span>, use_of_ff <span class='op'>=</span> <span class='st'>"max"</span><span class='op'>)</span> </div><div class='output co'>#> <span class='message'>Temporary DLL for differentials generated and loaded</span></div><div class='input'> -<span class='va'>fit.ff</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO.ff</span>, <span class='va'>FOCUS_2006_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='warning'>Warning: Observations with value of zero were removed from the data</span></div><div class='input'><span class='va'>fit.ff.s</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>fit.ff</span><span class='op'>)</span> +<span class='va'>fit.ff</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO.ff</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> +<span class='va'>fit.ff.s</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>fit.ff</span><span class='op'>)</span> <span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>fit.ff.s</span><span class='op'>$</span><span class='va'>par</span>, <span class='fl'>3</span><span class='op'>)</span> </div><div class='output co'>#> Estimate Std. Error Lower Upper #> parent_0 99.5985 1.5702 96.404 102.79 @@ -299,8 +313,8 @@ This is no problem for the internal use in <a href='mkinfit.html'>mkinfit</a>.</ use_of_ff <span class='op'>=</span> <span class='st'>"max"</span><span class='op'>)</span> </div><div class='output co'>#> <span class='message'>Temporary DLL for differentials generated and loaded</span></div><div class='input'> -<span class='va'>fit.ff.2</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO.ff.2</span>, <span class='va'>FOCUS_2006_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> -</div><div class='output co'>#> <span class='warning'>Warning: Observations with value of zero were removed from the data</span></div><div class='input'><span class='va'>fit.ff.2.s</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>fit.ff.2</span><span class='op'>)</span> +<span class='va'>fit.ff.2</span> <span class='op'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO.ff.2</span>, <span class='va'>FOCUS_D</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span> +<span class='va'>fit.ff.2.s</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/pkg/saemix/man/summary-methods.html'>summary</a></span><span class='op'>(</span><span class='va'>fit.ff.2</span><span class='op'>)</span> <span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>fit.ff.2.s</span><span class='op'>$</span><span class='va'>par</span>, <span class='fl'>3</span><span class='op'>)</span> </div><div class='output co'>#> Estimate Std. Error Lower Upper #> parent_0 84.79 3.012 78.67 90.91 diff --git a/docs/dev/sitemap.xml b/docs/dev/sitemap.xml index ecf68e50..27f0e392 100644 --- a/docs/dev/sitemap.xml +++ b/docs/dev/sitemap.xml @@ -175,9 +175,6 @@ <loc>https://pkgdown.jrwb.de/mkin/reference/plot.nafta.html</loc> </url> <url> - <loc>https://pkgdown.jrwb.de/mkin/reference/print.mmkin.html</loc> - </url> - <url> <loc>https://pkgdown.jrwb.de/mkin/reference/reexports.html</loc> </url> <url> diff --git a/man/endpoints.Rd b/man/endpoints.Rd index 0b225e62..72487717 100644 --- a/man/endpoints.Rd +++ b/man/endpoints.Rd @@ -8,8 +8,8 @@ with mkinfit} endpoints(fit) } \arguments{ -\item{fit}{An object of class \link{mkinfit} or \link{nlme.mmkin} -or another object that has list components +\item{fit}{An object of class \link{mkinfit}, \link{nlme.mmkin} or +\link{saem.mmkin}. Or another object that has list components mkinmod containing an \link{mkinmod} degradation model, and two numeric vectors, bparms.optim and bparms.fixed, that contain parameter values for that model.} @@ -32,8 +32,8 @@ Additional DT50 values are calculated from the FOMC DT90 and k1 and k2 from HS and DFOP, as well as from Eigenvalues b1 and b2 of any SFORB models } \note{ -The function is used internally by \link{summary.mkinfit} -and \link{summary.nlme.mmkin} +The function is used internally by \link{summary.mkinfit}, +\link{summary.nlme.mmkin} and \link{summary.saem.mmkin}. } \examples{ diff --git a/man/plot.mixed.mmkin.Rd b/man/plot.mixed.mmkin.Rd index 87a82286..b1200729 100644 --- a/man/plot.mixed.mmkin.Rd +++ b/man/plot.mixed.mmkin.Rd @@ -27,7 +27,7 @@ ) } \arguments{ -\item{x}{An object of class \link{mixed.mmkin}, \link{nlme.mmkin}} +\item{x}{An object of class \link{mixed.mmkin}, \link{saem.mmkin} or \link{nlme.mmkin}} \item{i}{A numeric index to select datasets for which to plot the individual predictions, in case plots get too large} @@ -94,6 +94,15 @@ plot(f[, 3:4], standardized = TRUE) f_nlme <- nlme(f, control = list(pnlsMaxIter = 120, tolerance = 1e-3)) plot(f_nlme) +f_saem <- saem(f, transformations = "saemix") +plot(f_saem) + +# We can overlay the two variants if we generate predictions +pred_nlme <- mkinpredict(dfop_sfo, + f_nlme$bparms.optim[-1], + c(parent = f_nlme$bparms.optim[[1]], A1 = 0), + seq(0, 180, by = 0.2)) +plot(f_saem, pred_over = list(nlme = pred_nlme)) } } \author{ diff --git a/man/saem.Rd b/man/saem.Rd new file mode 100644 index 00000000..d5a8f17e --- /dev/null +++ b/man/saem.Rd @@ -0,0 +1,155 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/saem.R +\name{saem} +\alias{saem} +\alias{saem.mmkin} +\alias{print.saem.mmkin} +\alias{saemix_model} +\alias{saemix_data} +\title{Fit nonlinear mixed models with SAEM} +\usage{ +saem(object, ...) + +\method{saem}{mmkin}( + object, + transformations = c("mkin", "saemix"), + degparms_start = numeric(), + solution_type = "auto", + control = list(displayProgress = FALSE, print = FALSE, save = FALSE, save.graphs = + FALSE), + verbose = FALSE, + quiet = FALSE, + ... +) + +\method{print}{saem.mmkin}(x, digits = max(3, getOption("digits") - 3), ...) + +saemix_model( + object, + solution_type = "auto", + transformations = c("mkin", "saemix"), + degparms_start = numeric(), + verbose = FALSE, + ... +) + +saemix_data(object, verbose = FALSE, ...) +} +\arguments{ +\item{object}{An \link{mmkin} row object containing several fits of the same +\link{mkinmod} model to different datasets} + +\item{\dots}{Further parameters passed to \link[saemix:saemixModel]{saemix::saemixModel}.} + +\item{transformations}{Per default, all parameter transformations are done +in mkin. If this argument is set to 'saemix', parameter transformations +are done in 'saemix' for the supported cases. Currently this is only +supported in cases where the initial concentration of the parent is not fixed, +SFO or DFOP is used for the parent and there is either no metabolite or one.} + +\item{degparms_start}{Parameter values given as a named numeric vector will +be used to override the starting values obtained from the 'mmkin' object.} + +\item{solution_type}{Possibility to specify the solution type in case the +automatic choice is not desired} + +\item{control}{Passed to \link[saemix:saemix]{saemix::saemix}} + +\item{verbose}{Should we print information about created objects of +type \link[saemix:SaemixModel-class]{saemix::SaemixModel} and \link[saemix:SaemixData-class]{saemix::SaemixData}?} + +\item{quiet}{Should we suppress the messages saemix prints at the beginning +and the end of the optimisation process?} + +\item{x}{An saem.mmkin object to print} + +\item{digits}{Number of digits to use for printing} +} +\value{ +An S3 object of class 'saem.mmkin', containing the fitted +\link[saemix:SaemixObject-class]{saemix::SaemixObject} as a list component named 'so'. The +object also inherits from 'mixed.mmkin'. + +An \link[saemix:SaemixModel-class]{saemix::SaemixModel} object. + +An \link[saemix:SaemixData-class]{saemix::SaemixData} object. +} +\description{ +This function uses \code{\link[saemix:saemix]{saemix::saemix()}} as a backend for fitting nonlinear mixed +effects models created from \link{mmkin} row objects using the Stochastic Approximation +Expectation Maximisation algorithm (SAEM). +} +\details{ +An mmkin row object is essentially a list of mkinfit objects that have been +obtained by fitting the same model to a list of datasets using \link{mkinfit}. + +Starting values for the fixed effects (population mean parameters, argument +psi0 of \code{\link[saemix:saemixModel]{saemix::saemixModel()}} are the mean values of the parameters found +using \link{mmkin}. +} +\examples{ +\dontrun{ +ds <- lapply(experimental_data_for_UBA_2019[6:10], + function(x) subset(x$data[c("name", "time", "value")])) +names(ds) <- paste("Dataset", 6:10) +f_mmkin_parent_p0_fixed <- mmkin("FOMC", ds, + state.ini = c(parent = 100), fixed_initials = "parent", quiet = TRUE) +f_saem_p0_fixed <- saem(f_mmkin_parent_p0_fixed) + +f_mmkin_parent <- mmkin(c("SFO", "FOMC", "DFOP"), ds, quiet = TRUE) +f_saem_sfo <- saem(f_mmkin_parent["SFO", ]) +f_saem_fomc <- saem(f_mmkin_parent["FOMC", ]) +f_saem_dfop <- saem(f_mmkin_parent["DFOP", ]) + +# The returned saem.mmkin object contains an SaemixObject, therefore we can use +# functions from saemix +library(saemix) +compare.saemix(list(f_saem_sfo$so, f_saem_fomc$so, f_saem_dfop$so)) +plot(f_saem_fomc$so, plot.type = "convergence") +plot(f_saem_fomc$so, plot.type = "individual.fit") +plot(f_saem_fomc$so, plot.type = "npde") +plot(f_saem_fomc$so, plot.type = "vpc") + +f_mmkin_parent_tc <- update(f_mmkin_parent, error_model = "tc") +f_saem_fomc_tc <- saem(f_mmkin_parent_tc["FOMC", ]) +compare.saemix(list(f_saem_fomc$so, f_saem_fomc_tc$so)) + +sfo_sfo <- mkinmod(parent = mkinsub("SFO", "A1"), + A1 = mkinsub("SFO")) +fomc_sfo <- mkinmod(parent = mkinsub("FOMC", "A1"), + A1 = mkinsub("SFO")) +dfop_sfo <- mkinmod(parent = mkinsub("DFOP", "A1"), + A1 = mkinsub("SFO")) +# The following fit uses analytical solutions for SFO-SFO and DFOP-SFO, +# and compiled ODEs for FOMC that are much slower +f_mmkin <- mmkin(list( + "SFO-SFO" = sfo_sfo, "FOMC-SFO" = fomc_sfo, "DFOP-SFO" = dfop_sfo), + ds, quiet = TRUE) +# saem fits of SFO-SFO and DFOP-SFO to these data take about five seconds +# each on this system, as we use analytical solutions written for saemix. +# When using the analytical solutions written for mkin this took around +# four minutes +f_saem_sfo_sfo <- saem(f_mmkin["SFO-SFO", ]) +f_saem_dfop_sfo <- saem(f_mmkin["DFOP-SFO", ]) +# We can use print, plot and summary methods to check the results +print(f_saem_dfop_sfo) +plot(f_saem_dfop_sfo) +summary(f_saem_dfop_sfo, data = TRUE) + +# The following takes about 6 minutes +#f_saem_dfop_sfo_deSolve <- saem(f_mmkin["DFOP-SFO", ], solution_type = "deSolve", +# control = list(nbiter.saemix = c(200, 80), nbdisplay = 10)) + +#saemix::compare.saemix(list( +# f_saem_dfop_sfo$so, +# f_saem_dfop_sfo_deSolve$so)) + +# If the model supports it, we can also use eigenvalue based solutions, which +# take a similar amount of time +#f_saem_sfo_sfo_eigen <- saem(f_mmkin["SFO-SFO", ], solution_type = "eigen", +# control = list(nbiter.saemix = c(200, 80), nbdisplay = 10)) +} +} +\seealso{ +\link{summary.saem.mmkin} \link{plot.mixed.mmkin} +} diff --git a/man/summary.saem.mmkin.Rd b/man/summary.saem.mmkin.Rd new file mode 100644 index 00000000..67cb3cbb --- /dev/null +++ b/man/summary.saem.mmkin.Rd @@ -0,0 +1,100 @@ +% Generated by roxygen2: do not edit by hand +% Please edit documentation in R/summary.saem.mmkin.R +\name{summary.saem.mmkin} +\alias{summary.saem.mmkin} +\alias{print.summary.saem.mmkin} +\title{Summary method for class "saem.mmkin"} +\usage{ +\method{summary}{saem.mmkin}(object, data = FALSE, verbose = FALSE, distimes = TRUE, ...) + +\method{print}{summary.saem.mmkin}(x, digits = max(3, getOption("digits") - 3), verbose = x$verbose, ...) +} +\arguments{ +\item{object}{an object of class \link{saem.mmkin}} + +\item{data}{logical, indicating whether the full data should be included in +the summary.} + +\item{verbose}{Should the summary be verbose?} + +\item{distimes}{logical, indicating whether DT50 and DT90 values should be +included.} + +\item{\dots}{optional arguments passed to methods like \code{print}.} + +\item{x}{an object of class \link{summary.saem.mmkin}} + +\item{digits}{Number of digits to use for printing} +} +\value{ +The summary function returns a list based on the \link[saemix:SaemixObject-class]{saemix::SaemixObject} +obtained in the fit, with at least the following additional components +\item{saemixversion, mkinversion, Rversion}{The saemix, mkin and R versions used} +\item{date.fit, date.summary}{The dates where the fit and the summary were +produced} +\item{diffs}{The differential equations used in the degradation model} +\item{use_of_ff}{Was maximum or minimum use made of formation fractions} +\item{data}{The data} +\item{confint_trans}{Transformed parameters as used in the optimisation, with confidence intervals} +\item{confint_back}{Backtransformed parameters, with confidence intervals if available} +\item{confint_errmod}{Error model parameters with confidence intervals} +\item{ff}{The estimated formation fractions derived from the fitted +model.} +\item{distimes}{The DT50 and DT90 values for each observed variable.} +\item{SFORB}{If applicable, eigenvalues of SFORB components of the model.} +The print method is called for its side effect, i.e. printing the summary. +} +\description{ +Lists model equations, initial parameter values, optimised parameters +for fixed effects (population), random effects (deviations from the +population mean) and residual error model, as well as the resulting +endpoints such as formation fractions and DT50 values. Optionally +(default is FALSE), the data are listed in full. +} +\examples{ +# Generate five datasets following DFOP-SFO kinetics +sampling_times = c(0, 1, 3, 7, 14, 28, 60, 90, 120) +dfop_sfo <- mkinmod(parent = mkinsub("DFOP", "m1"), + m1 = mkinsub("SFO"), quiet = TRUE) +set.seed(1234) +k1_in <- rlnorm(5, log(0.1), 0.3) +k2_in <- rlnorm(5, log(0.02), 0.3) +g_in <- plogis(rnorm(5, qlogis(0.5), 0.3)) +f_parent_to_m1_in <- plogis(rnorm(5, qlogis(0.3), 0.3)) +k_m1_in <- rlnorm(5, log(0.02), 0.3) + +pred_dfop_sfo <- function(k1, k2, g, f_parent_to_m1, k_m1) { + mkinpredict(dfop_sfo, + c(k1 = k1, k2 = k2, g = g, f_parent_to_m1 = f_parent_to_m1, k_m1 = k_m1), + c(parent = 100, m1 = 0), + sampling_times) +} + +ds_mean_dfop_sfo <- lapply(1:5, function(i) { + mkinpredict(dfop_sfo, + c(k1 = k1_in[i], k2 = k2_in[i], g = g_in[i], + f_parent_to_m1 = f_parent_to_m1_in[i], k_m1 = k_m1_in[i]), + c(parent = 100, m1 = 0), + sampling_times) +}) +names(ds_mean_dfop_sfo) <- paste("ds", 1:5) + +ds_syn_dfop_sfo <- lapply(ds_mean_dfop_sfo, function(ds) { + add_err(ds, + sdfunc = function(value) sqrt(1^2 + value^2 * 0.07^2), + n = 1)[[1]] +}) + +\dontrun{ +# Evaluate using mmkin and saem +f_mmkin_dfop_sfo <- mmkin(list(dfop_sfo), ds_syn_dfop_sfo, + quiet = TRUE, error_model = "tc", cores = 5) +f_saem_dfop_sfo <- saem(f_mmkin_dfop_sfo) +summary(f_saem_dfop_sfo, data = TRUE) +} + +} +\author{ +Johannes Ranke for the mkin specific parts +saemix authors for the parts inherited from saemix. +} @@ -6,32 +6,39 @@ Testing mkin ✔ | 2 | Export dataset for reading into CAKE ✔ | 14 | Results for FOCUS D established in expertise for UBA (Ranke 2014) [1.0 s] ✔ | 4 | Calculation of FOCUS chi2 error levels [0.5 s] -✔ | 7 | Fitting the SFORB model [3.4 s] -✔ | 5 | Analytical solutions for coupled models [3.3 s] +✔ | 7 | Fitting the SFORB model [3.5 s] +✔ | 5 | Analytical solutions for coupled models [3.2 s] ✔ | 5 | Calculation of Akaike weights ✔ | 12 | Confidence intervals and p-values [1.0 s] -✔ | 14 | Error model fitting [4.2 s] +✔ | 14 | Error model fitting [4.4 s] ✔ | 5 | Time step normalisation ✔ | 4 | Test fitting the decline of metabolites from their maximum [0.3 s] ✔ | 1 | Fitting the logistic model [0.2 s] -✔ | 5 | Nonlinear mixed-effects models [0.1 s] +✔ | 34 1 | Nonlinear mixed-effects models [25.9 s] +──────────────────────────────────────────────────────────────────────────────── +Skip (test_mixed.R:150:3): saem results are reproducible for biphasic fits +Reason: Fitting with saemix takes around 10 minutes when using deSolve +──────────────────────────────────────────────────────────────────────────────── ✔ | 2 | Test dataset classes mkinds and mkindsg ✔ | 1 | mkinfit features [0.3 s] ✔ | 10 | Special cases of mkinfit calls [0.3 s] ✔ | 8 | mkinmod model generation and printing [0.2 s] ✔ | 3 | Model predictions with mkinpredict [0.3 s] ✔ | 16 | Evaluations according to 2015 NAFTA guidance [1.6 s] -✔ | 9 | Nonlinear mixed-effects models [8.0 s] -✔ | 14 | Plotting [1.7 s] +✔ | 9 | Nonlinear mixed-effects models [8.1 s] +✔ | 16 | Plotting [1.9 s] ✔ | 4 | Residuals extracted from mkinfit models ✔ | 2 | Complex test case from Schaefer et al. (2007) Piacenza paper [1.5 s] ✔ | 4 | Summary [0.1 s] ✔ | 1 | Summaries of old mkinfit objects ✔ | 4 | Results for synthetic data established in expertise for UBA (Ranke 2014) [2.2 s] -✔ | 9 | Hypothesis tests [8.1 s] -✔ | 4 | Calculation of maximum time weighted average concentrations (TWAs) [2.6 s] +✔ | 9 | Hypothesis tests [8.3 s] +✔ | 4 | Calculation of maximum time weighted average concentrations (TWAs) [2.5 s] ══ Results ═════════════════════════════════════════════════════════════════════ -Duration: 41.3 s +Duration: 67.9 s -[ FAIL 0 | WARN 0 | SKIP 0 | PASS 174 ] +── Skipped tests ────────────────────────────────────────────────────────────── +● Fitting with saemix takes around 10 minutes when using deSolve (1) + +[ FAIL 0 | WARN 0 | SKIP 1 | PASS 205 ] diff --git a/tests/figs/plotting/mixed-model-fit-for-saem-object-with-mkin-transformations.svg b/tests/figs/plotting/mixed-model-fit-for-saem-object-with-mkin-transformations.svg index ce93625d..0c2992d5 100644 --- 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a/tests/testthat/setup_script.R b/tests/testthat/setup_script.R index 547b2d6c..9229c198 100644 --- a/tests/testthat/setup_script.R +++ b/tests/testthat/setup_script.R @@ -178,6 +178,10 @@ ds_biphasic <- lapply(ds_biphasic_mean, function(ds) { }) # Mixed model fits +saemix_available <- FALSE +if (requireNamespace("saemix", quietly = TRUE)) { + if(packageVersion("saemix") >= "3.1.9000") saemix_available <- TRUE +} mmkin_sfo_1 <- mmkin("SFO", ds_sfo, quiet = TRUE, error_model = "tc", cores = n_cores) mmkin_dfop_1 <- mmkin("DFOP", ds_dfop, quiet = TRUE, cores = n_cores) mmkin_biphasic <- mmkin(list("DFOP-SFO" = DFOP_SFO), ds_biphasic, quiet = TRUE, cores = n_cores) @@ -186,6 +190,16 @@ mmkin_biphasic_mixed <- mixed(mmkin_biphasic) dfop_nlme_1 <- nlme(mmkin_dfop_1) nlme_biphasic <- nlme(mmkin_biphasic) +if (saemix_available) { + sfo_saem_1 <- saem(mmkin_sfo_1, quiet = TRUE, transformations = "saemix") + + dfop_saemix_1 <- saem(mmkin_dfop_1, quiet = TRUE, transformations = "mkin") + dfop_saemix_2 <- saem(mmkin_dfop_1, quiet = TRUE, transformations = "saemix") + + saem_biphasic_m <- saem(mmkin_biphasic, transformations = "mkin", quiet = TRUE) + saem_biphasic_s <- saem(mmkin_biphasic, transformations = "saemix", quiet = TRUE) +} + ds_uba <- lapply(experimental_data_for_UBA_2019[6:10], function(x) subset(x$data[c("name", "time", "value")])) names(ds_uba) <- paste("Dataset", 6:10) @@ -197,3 +211,7 @@ f_uba_mmkin <- mmkin(list("SFO-SFO" = sfo_sfo_uba, "DFOP-SFO" = dfop_sfo_uba), ds_uba, quiet = TRUE, cores = n_cores) f_uba_dfop_sfo_mixed <- mixed(f_uba_mmkin[2, ]) +if (saemix_available) { + f_uba_sfo_sfo_saem <- saem(f_uba_mmkin["SFO-SFO", ], quiet = TRUE, transformations = "saemix") + f_uba_dfop_sfo_saem <- saem(f_uba_mmkin["DFOP-SFO", ], quiet = TRUE, transformations = "saemix") +} diff --git a/tests/testthat/summary_saem_biphasic_s.txt b/tests/testthat/summary_saem_biphasic_s.txt new file mode 100644 index 00000000..1e0f1ccc --- /dev/null +++ b/tests/testthat/summary_saem_biphasic_s.txt @@ -0,0 +1,77 @@ +saemix version used for fitting: Dummy 0.0 for testing +mkin version used for pre-fitting: Dummy 0.0 for testing +R version used for fitting: Dummy R version for testing +Date of fit: Dummy date for testing +Date of summary: Dummy date for testing + +Equations: +d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * parent +d_m1/dt = + f_parent_to_m1 * ((k1 * g * exp(-k1 * time) + k2 * (1 - g) + * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * parent - k_m1 * m1 + +Data: +509 observations of 2 variable(s) grouped in 15 datasets + +Model predictions using solution type analytical + +Fitted in test time 0 s using 300, 100 iterations + +Variance model: Constant variance + +Mean of starting values for individual parameters: + parent_0 k_m1 f_parent_to_m1 k1 k2 + 1.0e+02 4.8e-03 4.8e-01 6.8e-02 1.3e-02 + g + 4.2e-01 + +Fixed degradation parameter values: +None + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2645 2654 -1310 + +Optimised parameters: + est. lower upper +parent_0 1.0e+02 99.627 1.0e+02 +k_m1 4.8e-03 0.004 5.6e-03 +f_parent_to_m1 4.8e-01 0.437 5.2e-01 +k1 6.5e-02 0.051 8.0e-02 +k2 1.2e-02 0.010 1.4e-02 +g 4.3e-01 0.362 5.0e-01 + +Correlation: + prnt_0 k_m1 f_p__1 k1 k2 +k_m1 -0.156 +f_parent_to_m1 -0.157 0.372 +k1 0.159 0.000 -0.029 +k2 0.074 0.145 0.032 0.332 +g -0.072 -0.142 -0.044 -0.422 -0.570 + +Random effects: + est. lower upper +SD.parent_0 1.14 0.251 2.03 +SD.k_m1 0.14 -0.073 0.35 +SD.f_parent_to_m1 0.29 0.176 0.41 +SD.k1 0.36 0.211 0.52 +SD.k2 0.18 0.089 0.27 +SD.g 0.32 0.098 0.53 + +Variance model: + est. lower upper +a.1 2.7 2.5 2.9 + +Resulting formation fractions: + ff +parent_m1 0.48 +parent_sink 0.52 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +parent 25 145 44 11 58 +m1 145 481 NA NA NA diff --git a/tests/testthat/test_mixed.R b/tests/testthat/test_mixed.R index 6f28d0c3..0eb1f0d5 100644 --- a/tests/testthat/test_mixed.R +++ b/tests/testthat/test_mixed.R @@ -1,9 +1,98 @@ context("Nonlinear mixed-effects models") +test_that("Parent fits using saemix are correctly implemented", { + skip_if(!saemix_available) + + expect_error(saem(fits), "Only row objects") + # Some fits were done in the setup script + mmkin_sfo_2 <- update(mmkin_sfo_1, fixed_initials = c(parent = 100)) + expect_error(update(mmkin_sfo_1, models = c("SFOOO")), "Please supply models.*") + + sfo_saem_2 <- saem(mmkin_sfo_1, quiet = TRUE, transformations = "mkin") + sfo_saem_3 <- expect_error(saem(mmkin_sfo_2, quiet = TRUE), "at least two parameters") + s_sfo_s1 <- summary(sfo_saem_1) + s_sfo_s2 <- summary(sfo_saem_2) + + sfo_nlme_1 <- expect_warning(nlme(mmkin_sfo_1), "not converge") + s_sfo_n <- summary(sfo_nlme_1) + + # Compare with input + expect_equal(round(s_sfo_s2$confint_ranef["SD.log_k_parent", "est."], 1), 0.3) + # k_parent is a bit different from input 0.03 here + expect_equal(round(s_sfo_s1$confint_back["k_parent", "est."], 3), 0.035) + expect_equal(round(s_sfo_s2$confint_back["k_parent", "est."], 3), 0.035) + + # But the result is pretty unanimous between methods + expect_equal(round(s_sfo_s1$confint_back["k_parent", "est."], 3), + round(s_sfo_s2$confint_back["k_parent", "est."], 3)) + expect_equal(round(s_sfo_s1$confint_back["k_parent", "est."], 3), + round(s_sfo_n$confint_back["k_parent", "est."], 3)) + + mmkin_fomc_1 <- mmkin("FOMC", ds_fomc, quiet = TRUE, error_model = "tc", cores = n_cores) + fomc_saem_1 <- saem(mmkin_fomc_1, quiet = TRUE) + ci_fomc_s1 <- summary(fomc_saem_1)$confint_back + + fomc_pop <- as.numeric(fomc_pop) + expect_true(all(ci_fomc_s1[, "lower"] < fomc_pop)) + expect_true(all(ci_fomc_s1[, "upper"] > fomc_pop)) + + mmkin_fomc_2 <- update(mmkin_fomc_1, state.ini = 100, fixed_initials = "parent") + fomc_saem_2 <- saem(mmkin_fomc_2, quiet = TRUE, transformations = "mkin") + ci_fomc_s2 <- summary(fomc_saem_2)$confint_back + + expect_true(all(ci_fomc_s2[, "lower"] < fomc_pop[2:3])) + expect_true(all(ci_fomc_s2[, "upper"] > fomc_pop[2:3])) + + s_dfop_s1 <- summary(dfop_saemix_1) + s_dfop_s2 <- summary(dfop_saemix_2) + s_dfop_n <- summary(dfop_nlme_1) + + dfop_pop <- as.numeric(dfop_pop) + expect_true(all(s_dfop_s1$confint_back[, "lower"] < dfop_pop)) + expect_true(all(s_dfop_s1$confint_back[, "upper"] > dfop_pop)) + expect_true(all(s_dfop_s2$confint_back[, "lower"] < dfop_pop)) + expect_true(all(s_dfop_s2$confint_back[, "upper"] > dfop_pop)) + + dfop_mmkin_means_trans <- apply(parms(mmkin_dfop_1, transformed = TRUE), 1, mean) + dfop_mmkin_means <- backtransform_odeparms(dfop_mmkin_means_trans, mmkin_dfop_1$mkinmod) + + # We get < 22% deviations by averaging the transformed parameters + rel_diff_mmkin <- (dfop_mmkin_means - dfop_pop) / dfop_pop + expect_true(all(rel_diff_mmkin < 0.22)) + + # We get < 50% deviations with transformations made in mkin + rel_diff_1 <- (s_dfop_s1$confint_back[, "est."] - dfop_pop) / dfop_pop + expect_true(all(rel_diff_1 < 0.5)) + + # We get < 12% deviations with transformations made in saemix + rel_diff_2 <- (s_dfop_s2$confint_back[, "est."] - dfop_pop) / dfop_pop + expect_true(all(rel_diff_2 < 0.12)) + + mmkin_hs_1 <- mmkin("HS", ds_hs, quiet = TRUE, error_model = "const", cores = n_cores) + hs_saem_1 <- saem(mmkin_hs_1, quiet = TRUE) + ci_hs_s1 <- summary(hs_saem_1)$confint_back + + hs_pop <- as.numeric(hs_pop) + # expect_true(all(ci_hs_s1[, "lower"] < hs_pop)) # k1 is overestimated + expect_true(all(ci_hs_s1[, "upper"] > hs_pop)) + + mmkin_hs_2 <- update(mmkin_hs_1, state.ini = 100, fixed_initials = "parent") + hs_saem_2 <- saem(mmkin_hs_2, quiet = TRUE) + ci_hs_s2 <- summary(hs_saem_2)$confint_back + + #expect_true(all(ci_hs_s2[, "lower"] < hs_pop[2:4])) # k1 again overestimated + expect_true(all(ci_hs_s2[, "upper"] > hs_pop[2:4])) + + # HS would likely benefit from implemenation of transformations = "saemix" +}) + test_that("Print methods work", { expect_known_output(print(fits[, 2:3], digits = 2), "print_mmkin_parent.txt") expect_known_output(print(mmkin_biphasic_mixed, digits = 2), "print_mmkin_biphasic_mixed.txt") expect_known_output(print(nlme_biphasic, digits = 1), "print_nlme_biphasic.txt") + + skip_if(!saemix_available) + expect_known_output(print(sfo_saem_1, digits = 1), "print_sfo_saem_1.txt") }) test_that("nlme results are reproducible to some degree", { @@ -20,6 +109,50 @@ test_that("nlme results are reproducible to some degree", { dfop_sfo_pop <- as.numeric(dfop_sfo_pop) ci_dfop_sfo_n <- summary(nlme_biphasic)$confint_back - # expect_true(all(ci_dfop_sfo_n[, "lower"] < dfop_sfo_pop)) # k2 is overestimated + expect_true(all(ci_dfop_sfo_n[, "lower"] < dfop_sfo_pop)) expect_true(all(ci_dfop_sfo_n[, "upper"] > dfop_sfo_pop)) }) + +test_that("saem results are reproducible for biphasic fits", { + + skip_if(!saemix_available) + test_summary <- summary(saem_biphasic_s) + test_summary$saemixversion <- "Dummy 0.0 for testing" + test_summary$mkinversion <- "Dummy 0.0 for testing" + test_summary$Rversion <- "Dummy R version for testing" + test_summary$date.fit <- "Dummy date for testing" + test_summary$date.summary <- "Dummy date for testing" + test_summary$time <- c(elapsed = "test time 0") + + expect_known_output(print(test_summary, digits = 2), "summary_saem_biphasic_s.txt") + + dfop_sfo_pop <- as.numeric(dfop_sfo_pop) + no_k1 <- c(1, 2, 3, 5, 6) + no_k2 <- c(1, 2, 3, 4, 6) + no_k1_k2 <- c(1, 2, 3, 6) + + ci_dfop_sfo_s_s <- summary(saem_biphasic_s)$confint_back + # k1 and k2 are overestimated + expect_true(all(ci_dfop_sfo_s_s[no_k1_k2, "lower"] < dfop_sfo_pop[no_k1_k2])) + expect_true(all(ci_dfop_sfo_s_s[, "upper"] > dfop_sfo_pop)) + + # k1 and k2 are not fitted well + ci_dfop_sfo_s_m <- summary(saem_biphasic_m)$confint_back + expect_true(all(ci_dfop_sfo_s_m[no_k2, "lower"] < dfop_sfo_pop[no_k2])) + expect_true(all(ci_dfop_sfo_s_m[no_k1, "upper"] > dfop_sfo_pop[no_k1])) + + # I tried to only do few iterations in routine tests as this is so slow + # but then deSolve fails at some point (presumably at the switch between + # the two types of iterations) + #saem_biphasic_2 <- saem(mmkin_biphasic, solution_type = "deSolve", + # control = list(nbiter.saemix = c(10, 5), nbiter.burn = 5), quiet = TRUE) + + skip("Fitting with saemix takes around 10 minutes when using deSolve") + saem_biphasic_2 <- saem(mmkin_biphasic, solution_type = "deSolve", quiet = TRUE) + + # As with the analytical solution, k1 and k2 are not fitted well + ci_dfop_sfo_s_d <- summary(saem_biphasic_2)$confint_back + expect_true(all(ci_dfop_sfo_s_d[no_k2, "lower"] < dfop_sfo_pop[no_k2])) + expect_true(all(ci_dfop_sfo_s_d[no_k1, "upper"] > dfop_sfo_pop[no_k1])) +}) + diff --git a/tests/testthat/test_plot.R b/tests/testthat/test_plot.R index 0bf3ee66..1c95d069 100644 --- a/tests/testthat/test_plot.R +++ b/tests/testthat/test_plot.R @@ -35,6 +35,11 @@ test_that("Plotting mkinfit, mmkin and mixed model objects is reproducible", { plot_biphasic_mmkin <- function() plot(f_uba_dfop_sfo_mixed) vdiffr::expect_doppelganger("mixed model fit for mmkin object", plot_biphasic_mmkin) + if (saemix_available) { + plot_biphasic_saem_s <- function() plot(f_uba_dfop_sfo_saem) + vdiffr::expect_doppelganger("mixed model fit for saem object with saemix transformations", plot_biphasic_saem_s) + } + skip_on_travis() plot_biphasic_nlme <- function() plot(dfop_nlme_1) @@ -43,6 +48,12 @@ test_that("Plotting mkinfit, mmkin and mixed model objects is reproducible", { #plot_biphasic_mmkin <- function() plot(mixed(mmkin_biphasic)) # Biphasic fits with lots of data and fits have lots of potential for differences plot_biphasic_nlme <- function() plot(nlme_biphasic) + if (saemix_available) { + #plot_biphasic_saem_s <- function() plot(saem_biphasic_s) + plot_biphasic_saem_m <- function() plot(saem_biphasic_m) + + vdiffr::expect_doppelganger("mixed model fit for saem object with mkin transformations", plot_biphasic_saem_m) + } # different results when working with eigenvalues plot_errmod_fit_D_obs_eigen <- function() plot_err(fit_D_obs_eigen, sep_obs = FALSE) |
