# gWidgetsWWW2 GUI for mkin {{{1
# Copyright (C) 2013,2014,2015 Johannes Ranke
# Portions of this file are copyright (C) 2013 Eurofins Regulatory AG, Switzerland
# Contact: jranke@uni-bremen.de
# This file is part of the R package gmkin
# gmkin is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
# This program is distributed in the hope that it will be useful, but WITHOUT
# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
# You should have received a copy of the GNU General Public License along with
# this program. If not, see
", capture.output(summary(ftmp)), "") ds.e.gdf[,] <- ftmp$ds$data svalue(center) <- 5 } update_plot_obssel <- function() { delete(f.gg.plotopts, f.gg.po.obssel) f.gg.po.obssel <<- gcheckboxgroup(names(ftmp$mkinmod$spec), cont = f.gg.plotopts, checked = TRUE) } configure_fit_handler <- function(h, ...) { # Configure fit button {{{3 if (is.null(m.cur$cf) && Sys.which("gcc") != "") { mtmp <- mkinmod(speclist = m.cur$spec) mtmp$name <- m.cur$name m.cur <<- mtmp } ftmp <<- suppressWarnings(mkinfit(m.cur, override(ds.cur$data), method.modFit = "Marq", err = "err", quiet = TRUE, control.modFit = list(maxiter = 0))) ftmp$optimised <<- FALSE ftmp$ds <<- ds.cur ws$ftmp <<- ftmp ws$ftmp$Name <<- "Temporary (not fitted)" update_f.df() update_f_conf() svalue(f.gg.opts.method.modFit) <<- "Port" f.run$call_Ext("enable") svalue(f.running.label) <- "Fit configured and ready to run" svalue(center) <- 4 } f.conf <- gbutton("Configure fit", cont = c.gf, # cont = f.buttons, handler = configure_fit_handler, ext.args = list(disabled = TRUE)) # center: Project editor {{{1 p.editor <- gframe("", horizontal = FALSE, cont = center, label = "Project") # Line with buttons {{{2 p.line.buttons <- ggroup(cont = p.editor, horizontal = TRUE) p.new <- gbutton("New project", cont = p.line.buttons, handler = function(h, ...) { project_name <- "New project" svalue(p.name) <- project_name svalue(p.filename) <- file.path(getwd(), paste0(project_name, ".gmkinws")) svalue(p.observed) <- "" p.delete$call_Ext("disable") ws <<- gmkinws$new() update_ds.df() update_m.df() update_f.df() }) p.delete.handler = function(h, ...) { filename <- file.path(getwd(), paste0(svalue(p.name), ".gmkinws")) gconfirm(paste0("Are you sure you want to delete ", filename, "?"), parent = w, handler = function(h, ...) { if (inherits(try(unlink(filename)), "try-error")) { gmessage("Deleting failed for an unknown reason", cont = w) } else { svalue(sb) <- paste("Deleted", filename) svalue(p.filename) <- "" svalue(p.observed) <- "" p.delete$call_Ext("disable") update_p.df() } }) } p.delete <- gbutton("Delete project", cont = p.line.buttons, handler = p.delete.handler, ext.args = list(disabled = TRUE)) # Project name {{{2 p.line.name <- ggroup(cont = p.editor, horizontal = TRUE) p.name <- gedit("New project", label = "Project name", width = 50, cont = p.line.name) p.save.action <- gaction("Save project to project file", parent = w, handler = function(h, ...) { filename <- paste0(svalue(p.name), ".gmkinws") try_to_save <- function (filename) { ws$clear_compiled() if (!inherits(try(save(ws, file = filename)), "try-error")) { svalue(sb) <- paste("Saved project to file", filename, "in working directory", getwd()) update_p.df() p.modified <<- FALSE } else { gmessage("Saving failed for an unknown reason", parent = w) } } if (file.exists(filename)) { gconfirm(paste("File", filename, "exists. Overwrite?"), parent = w, handler = function(h, ...) { try_to_save(filename) }) } else { try_to_save(filename) } }) p.save.action$add_keybinding(save_keybinding) p.save <- gbutton(action = p.save.action, cont = p.line.buttons) # cont = p.line.name) tooltip(p.save) <- paste("Press", save_keybinding, "to save") update_p_editor <- function(p.cur) { project_name <- as.character(p.df[p.cur, "Name"]) svalue(p.name) <- project_name if (p.df[p.cur, "Source"] == "gmkin package") { svalue(p.filename) <- "" p.delete$call_Ext("disable") } else { svalue(p.filename) <- file.path(getwd(), paste0(project_name, ".gmkinws")) p.delete$call_Ext("enable") } svalue(p.observed) <- paste(ws$observed, collapse = ", ") } # Working directory {{{2 p.line.wd <- ggroup(cont = p.editor, horizontal = TRUE) wd_handler <- function(h, ...) { target_wd <- svalue(p.wde) wd <- try(setwd(target_wd)) if (inherits(wd, "try-error")) { gmessage(paste("Could not set working directory to", target_wd), parent = w) } else { svalue(sb) <- paste("Changed working directory to", wd) update_p.df() } } p.wde <- gedit(getwd(), cont = p.line.wd, label = "Working directory", width = 50) p.wde$add_handler_enter(wd_handler) p.wdb <- gbutton("Change", cont = p.line.wd, handler = wd_handler) tooltip(p.wdb) <- "Edit the box on the left and press enter to change" # File name {{{2 p.line.file <- ggroup(cont = p.editor, horizontal = TRUE) p.filename.gg <- ggroup(width = 135, cont = p.line.file) # for spacing p.filename.label <- glabel("Project file:", cont = p.filename.gg) p.filename <- glabel("", cont = p.line.file) # Observed variables {{{2 p.line.observed <- ggroup(cont = p.editor, horizontal = TRUE) p.observed.gg <- ggroup(width = 135, cont = p.line.observed) # for spacing p.observed.label <- glabel("Observed variables:", cont = p.observed.gg) p.observed <- glabel("", cont = p.line.observed) # Import {{{2 p.line.import <- ggroup(cont = p.editor, horizontal = TRUE) p.line.import.p <- gcombobox(c("", p.df$Name), label = "Import from", cont = p.line.import, handler = function(h, ...) { p.import <- svalue(h$obj, index = TRUE) - 1 Name <- p.df[p.import, "Name"] if (p.df[p.import, "Source"] == "working directory") { load(paste0(Name, ".gmkinws")) ws.import <<- ws } else { ws.import <<- get(Name) } p.line.import.dst[,] <- data.frame(Title = sapply(ws.import$ds, function(x) x$title), stringsAsFactors = FALSE) p.line.import.mt[,] <- data.frame(Name = sapply(ws.import$m, function(x) x$name), stringsAsFactors = FALSE) }) p.line.import.frames <- ggroup(cont = p.editor, horizontal = TRUE) p.line.import.dsf <- gframe("Datasets for import", cont = p.line.import.frames, horizontal = FALSE, spacing = 0) p.line.import.dst <- gtable(ds.df.empty, cont = p.line.import.dsf, multiple = TRUE, width = left_width - 10, height = 160, handler = function(h, ...) p.line.import.dsb$call_Ext("enable")) p.line.import.dsb <- gbutton("Import selected", cont = p.line.import.dsf, ext.args = list(disabled = TRUE), handler = function(h, ...) { i <- svalue(p.line.import.dst, index = TRUE) ws$add_ds(ws.import$ds[i]) update_ds.df() svalue(p.observed) <- paste(ws$observed, collapse = ", ") p.modified <<- TRUE } ) p.line.import.mf <- gframe("Models for import", cont = p.line.import.frames, horizontal = FALSE, spacing = 0) p.line.import.mt <- gtable(m.df.empty, cont = p.line.import.mf, multiple = TRUE, width = left_width - 10, height = 160, handler = function(h, ...) p.line.import.mb$call_Ext("enable")) p.line.import.mb <- gbutton("Import selected", cont = p.line.import.mf, ext.args = list(disabled = TRUE), handler = function(h, ...) { i <- svalue(p.line.import.mt, index = TRUE) ws$add_m(ws.import$m[i]) update_m.df() m.gtable[,] <- m.df svalue(p.observed) <- paste(ws$observed, collapse = ", ") p.modified <<- TRUE } ) # center: Dataset editor {{{1 ds.editor <- gframe("", horizontal = FALSE, cont = center, label = "Dataset") # Handler functions {{{2 # For top row buttons {{{3 stage_dataset <- function(ds.new) { ds.cur <<- ds.new update_ds_editor() ds.copy$call_Ext("disable") ds.delete$call_Ext("disable") } add_dataset <- function(ds.new) { ws$add_ds(list(ds.new)) update_ds.df() p.modified <<- TRUE } new_dataset_handler <- function(h, ...) { ds.new <- ds.empty$clone() ds.new$title <- "New dataset" stage_dataset(ds.new) } copy_dataset_handler <- function(h, ...) { ds.new <- ds.cur$clone() ds.new$title <- paste("Copy of ", ds.cur$title) stage_dataset(ds.new) } delete_dataset_handler <- function(h, ...) { ds.i <- svalue(ds.gtable, index = TRUE) ws$delete_ds(ds.i) update_ds.df() p.modified <<- TRUE } keep_ds_changes_handler <- function(h, ...) { add_dataset( mkinds$new( title = svalue(ds.title.ge), data = ds.e.gdf[,], time_unit = svalue(ds.e.stu), unit = svalue(ds.e.obu))) update_ds.df() ds.gtable$set_index(length(ws$ds)) update_ds_editor() svalue(p.observed) <- paste(ws$observed, collapse = ", ") } # For populating the dataset editor {{{3 empty_grid_handler <- function(h, ...) { obs <- strsplit(svalue(ds.e.obs), ", ")[[1]] sampling_times_to_parse <- paste0("c(", svalue(ds.e.st), ")") sampling_times <- eval(parse(text = sampling_times_to_parse)) replicates <- as.numeric(svalue(ds.e.rep)) new.data = data.frame( name = rep(obs, each = replicates * length(sampling_times)), time = as.numeric(rep(sampling_times, each = replicates, times = length(obs))), value = as.numeric(NA), override = as.numeric(NA), err = 1, stringsAsFactors = FALSE ) ds.e.gdf[,] <- new.data svalue(right) <- 2 } # For uploading {{{3 tmptextheader <- character(0) load_text_file_with_data <- function(h, ...) { tmptextfile <<- normalizePath(svalue(h$obj), winslash = "/") tmptext <- readLines(tmptextfile, warn = FALSE) tmptextskip <<- 0 for (tmptextline in tmptext) { if (grepl(":|#|/", tmptextline)) tmptextskip <<- tmptextskip + 1 else break() } svalue(ds.e.up.skip) <- tmptextskip if (svalue(ds.e.up.header)) { tmptextheader <<- strsplit(tmptext[tmptextskip + 1], " |\t|;|,")[[1]] } svalue(ds.e.up.wide.time) <- tmptextheader[[1]] svalue(ds.e.up.long.time) <- tmptextheader[[2]] svalue(ds.e.up.text) <- c("
", c(tmptext[1:5], "\n...\n"), "") visible(ds.e.import) <- TRUE } new_ds_from_csv_handler <- function(h, ...) { tmpd <- try(read.table(tmptextfile, skip = as.numeric(svalue(ds.e.up.skip)), dec = svalue(ds.e.up.dec), sep = switch(svalue(ds.e.up.sep), whitespace = "", ";" = ";", "," = ","), header = svalue(ds.e.up.header), stringsAsFactors = FALSE)) if(svalue(ds.e.up.widelong) == "wide") { tmpdl <- mkin_wide_to_long(tmpd, time = as.character(svalue(ds.e.up.wide.time))) } else { tmpdl <- data.frame( name = tmpd[[svalue(ds.e.up.long.name)]], time = tmpd[[svalue(ds.e.up.long.time)]], value = tmpd[[svalue(ds.e.up.long.value)]]) tmpderr <- tmpd[[svalue(ds.e.up.long.err)]] if (!is.null(tmpderr)) tmpdl$err <- tmpderr } if (class(tmpd) != "try-error") { ds.cur <<- mkinds$new( title = "New import", time_unit = "", unit = "", data = tmpdl) if (is.null(ds.cur$data$err)) ds.cur$data$err <<- 1 update_ds.df() update_ds_editor() } else { galert("Uploading failed", parent = "w") } } # Update the dataset editor {{{3 update_ds_editor <- function() { svalue(ds.title.ge) <- ds.cur$title svalue(ds.e.st) <- paste(ds.cur$sampling_times, collapse = ", ") svalue(ds.e.stu) <- ds.cur$time_unit svalue(ds.e.obs) <- paste(ds.cur$observed, collapse = ", ") svalue(ds.e.obu) <- ds.cur$unit svalue(ds.e.rep) <- ds.cur$replicates ds.e.gdf[,] <- ds.cur$data ds.keep$call_Ext("enable") visible(ds.e.import) <- FALSE svalue(ds.e.up.text) <- "" } # Widget setup {{{2 # Line 1 with buttons {{{3 ds.e.buttons <- ggroup(cont = ds.editor, horizontal = TRUE) ds.e.new <- gbutton("New dataset", cont = ds.e.buttons, handler = new_dataset_handler) ds.copy <- gbutton("Copy dataset", cont = ds.e.buttons, handler = copy_dataset_handler, ext.args = list(disabled = TRUE)) ds.delete <- gbutton("Delete dataset", cont = ds.e.buttons, handler = delete_dataset_handler, ext.args = list(disabled = TRUE)) ds.keep <- gbutton("Keep changes", cont = ds.e.buttons, handler = keep_ds_changes_handler) ds.keep$call_Ext("disable") # Formlayout for meta data {{{3 ds.e.gfl <- gformlayout(cont = ds.editor) ds.title.ge <- gedit(label = "Dataset title", width = 60, cont = ds.e.gfl) ds.e.st <- gedit(width = 60, label = "Sampling times", cont = ds.e.gfl) ds.e.stu <- gedit(width = 20, label = "Unit", cont = ds.e.gfl) ds.e.rep <- gedit(width = 20, label = "Replicates", cont = ds.e.gfl) ds.e.obs <- gedit(width = 60, label = "Observed", cont = ds.e.gfl) ds.e.obu <- gedit(width = 20, label = "Unit", cont = ds.e.gfl) generate_grid.gb <- gbutton("Generate grid for entering kinetic data", cont = ds.editor, handler = empty_grid_handler) tooltip(generate_grid.gb) <- "Overwrites the kinetic data shown to the right" # Data upload area {{{3 tmptextfile <- "" # Initialize file name for imported data tmptextskip <- 0 # Initialize number of lines to be skipped tmptexttime <- "V1" # Initialize name of time variable if no header row upload_dataset.gf <- gfile(text = "Upload text file", cont = ds.editor, handler = load_text_file_with_data) # Import options {{{3 ds.e.import <- ggroup(cont = ds.editor, horizontal = FALSE) visible(ds.e.import) <- FALSE ds.e.preview <- ggroup(cont = ds.e.import, width = 480, height = 150, ext.args = list(layout = list(type="vbox", align = "center"))) ds.e.up.text <- ghtml("", cont = ds.e.preview, width = 400, height = 150) ds.e.up.import <- gbutton("Import using options specified below", cont = ds.e.import, handler = new_ds_from_csv_handler) ds.e.up.options <- ggroup(cont = ds.e.import, width = 200, horizontal = FALSE) ds.e.up.skip <- gedit(tmptextskip, label = "Comment lines", width = 20, cont = ds.e.up.options) ds.e.up.header <- gcheckbox(cont = ds.e.up.options, label = "Column names", checked = TRUE) ds.e.up.sep <- gcombobox(c("whitespace", ";", ","), cont = ds.e.up.options, width = 50, selected = 1, label = "Separator") ds.e.up.dec <- gcombobox(c(".", ","), cont = ds.e.up.options, width = 100, selected = 1, label = "Decimal") ds.e.up.widelong <- gradio(c("wide", "long"), horizontal = TRUE, width = 100, label = "Format", cont = ds.e.up.options, handler = function(h, ...) { widelong = svalue(h$obj, index = TRUE) svalue(ds.e.up.wlstack) <- widelong }) ds.e.up.wlstack <- gstackwidget(cont = ds.e.import) ds.e.up.wide <- ggroup(cont = ds.e.up.wlstack, horizontal = FALSE, width = 300) ds.e.up.wide.time <- gedit(tmptexttime, cont = ds.e.up.wide, label = "Time column") ds.e.up.long <- ggroup(cont = ds.e.up.wlstack, horizontal = FALSE, width = 300) ds.e.up.long.name <- gedit("name", cont = ds.e.up.long, label = "Observed variables") ds.e.up.long.time <- gedit(tmptexttime, cont = ds.e.up.long, label = "Time column") ds.e.up.long.value <- gedit("value", cont = ds.e.up.long, label = "Value column") ds.e.up.long.err <- gedit("err", cont = ds.e.up.long, label = "Relative errors") svalue(ds.e.up.wlstack) <- 1 # center: Model editor {{{1 m.editor <- gframe("", horizontal = FALSE, cont = center, label = "Model") # Handler functions {{{2 # For top row buttons {{{3 stage_model <- function(m.new) { m.cur <<- m.new update_m_editor() m.copy$call_Ext("disable") m.delete$call_Ext("disable") } add_model <- function(m.new) { ws$add_m(list(m.new)) update_m.df() p.modified <<- TRUE } new_model_handler <- function(h, ...) { m.new <- m.empty m.new$name <- "New model" stage_model(m.new) } copy_model_handler <- function(h, ...) { m.new <- m.cur m.new$name <- paste("Copy of ", m.cur$name) stage_model(m.new) } delete_model_handler <- function(h, ...) { m.i <- svalue(m.gtable, index = TRUE) ws$delete_m(m.i) update_m.df() p.modified <<- TRUE } keep_m_changes_handler <- function(h, ...) { spec <- list() for (obs.i in 1:length(m.e.rows)) { to_string <- svalue(m.e.to[[obs.i]]) if (length(to_string) == 0) to_vector = NULL else to_vector = strsplit(svalue(m.e.to[[obs.i]]), ", ")[[1]] spec[[obs.i]] <- mkinsub(svalue(m.e.type[[obs.i]]), to = to_vector, sink = svalue(m.e.sink[[obs.i]])) names(spec)[[obs.i]] <- svalue(m.e.obs[[obs.i]]) } m.cur <<- mkinmod(use_of_ff = svalue(m.ff.gc), speclist = spec) m.cur$name <<- svalue(m.name.ge) add_model(m.cur) svalue(p.observed) <- paste(ws$observed, collapse = ", ") } # Add and remove observed variables {{{3 add_observed <- function(obs.i) { if (obs.i == length(ws$observed)) { m.add_observed$call_Ext("disable") } m.e.rows[[obs.i]] <<- ggroup(cont = m.editor, horizontal = TRUE) m.e.obs[[obs.i]] <<- gcombobox(ws$observed, selected = obs.i, width = gcb_observed_width, cont = m.e.rows[[obs.i]]) obs.types <- if (obs.i == 1) c("SFO", "FOMC", "DFOP", "HS", "SFORB") else c("SFO", "SFORB") m.e.type[[obs.i]] <<- gcombobox(obs.types, width = gcb_type_width, selected = 1L, cont = m.e.rows[[obs.i]]) glabel("to", cont = m.e.rows[[obs.i]]) m.e.to[[obs.i]] <<- gcombobox(ws$observed, selected = 0L, width = gcb_to_width, ext.args = list(multiSelect = TRUE), cont = m.e.rows[[obs.i]]) m.e.sink[[obs.i]] <<- gcheckbox("Sink", width = gcb_sink_width, checked = TRUE, cont = m.e.rows[[obs.i]]) if (obs.i > 1) { gbutton("Remove observed variable", handler = remove_observed_handler, action = obs.i, cont = m.e.rows[[obs.i]]) } } add_observed_handler <- function(h, ...) { obs.i <- length(m.e.rows) + 1 add_observed(obs.i) } remove_observed_handler <- function(h, ...) { m.cur$spec[[h$action]] <<- NULL update_m_editor() } # Update the model editor {{{3 update_m_editor <- function() { svalue(m.name.ge) <- m.cur$name svalue(m.ff.gc) <- m.cur$use_of_ff for (oldrow.i in seq_along(m.e.rows)) { delete(m.editor, m.e.rows[[oldrow.i]]) } m.keep$call_Ext("enable") m.e.rows <<- m.e.obs <<- m.e.type <<- m.e.to <<- m.e.sink <<- list() if (length(m.cur$spec) == length(ws$observed)) { m.add_observed$call_Ext("disable") } else { m.add_observed$call_Ext("enable") } show_m_spec() } # Widget setup {{{2 # Line 1 with buttons {{{3 m.e.buttons <- ggroup(cont = m.editor, horizontal = TRUE) m.e.new <- gbutton("New model", cont = m.e.buttons, handler = new_model_handler) m.copy <- gbutton("Copy model", cont = m.e.buttons, handler = copy_model_handler, ext.args = list(disabled = TRUE)) m.delete <- gbutton("Delete model", cont = m.e.buttons, handler = delete_model_handler, ext.args = list(disabled = TRUE)) m.keep <- gbutton("Keep changes", cont = m.e.buttons, handler = keep_m_changes_handler) m.keep$call_Ext("disable") # Formlayout for meta data {{{3 m.e.gfl <- gformlayout(cont = m.editor) m.name.ge <- gedit(label = "Model name", width = 60, cont = m.e.gfl) m.ff.gc <- gcombobox(c("min", "max"), label = "Use of formation fractions", cont = m.e.gfl) svalue(m.ff.gc) <- m.cur$use_of_ff m.add_observed <- gbutton("Add observed variable", cont = m.editor, handler = add_observed_handler) m.add_observed$call_Ext("disable") # Model specification {{{3 m.e.rows <- m.e.obs <- m.e.type <- m.e.to <- m.e.sink <- list() # Show the model specification {{{4 show_m_spec <- function() { for (obs.i in seq_along(m.cur$spec)) { obs.name <- names(m.cur$spec)[[obs.i]] add_observed(obs.i) svalue(m.e.obs[[obs.i]]) <<- obs.name svalue(m.e.type[[obs.i]]) <<- m.cur$spec[[obs.i]]$type obs.to = m.cur$spec[[obs.i]]$to obs.to_string_R = paste(obs.to, collapse = ", ") obs.to_string_JS = paste0("['", paste(obs.to, collapse = "', '"), "']") # Set R and Ext values separately, as multiple selections are not supported svalue(m.e.to[[obs.i]]) <<- obs.to_string_R m.e.to[[obs.i]]$call_Ext("select", String(obs.to_string_JS)) } } show_m_spec() # center: Fit configuration {{{1 f.config <- gframe("", horizontal = FALSE, cont = center, label = "Configuration") # Handler functions {{{2 run_confirm_message <- paste("The progress of the fit is shown in the R console.", "To cancel, switch to the window of the R console and press Esc (on Windows)", "or Ctrl-C (on Linux/Unix). Proceed to start the fit?") run_fit_handler <- function(h, ...) { #{{{3 gconfirm(run_confirm_message, handler = function(h, ...) { Parameters <- f.gg.parms[,] Parameters.de <- subset(Parameters, Type == "deparm") deparms <- Parameters.de$Initial names(deparms) <- Parameters.de$Name defixed <- names(deparms[Parameters.de$Fixed]) Parameters.ini <- subset(Parameters, Type == "state") iniparms <- Parameters.ini$Initial names(iniparms) <- sub("_0", "", Parameters.ini$Name) inifixed <- names(iniparms[Parameters.ini$Fixed]) weight <- svalue(f.gg.opts.weight) if (weight == "manual") { err = "err" } else { err = NULL } reweight.method <- svalue(f.gg.opts.reweight.method) if (reweight.method == "none") reweight.method = NULL ftmp <<- mkinfit(m.cur, override(ds.cur$data), state.ini = iniparms, fixed_initials = inifixed, parms.ini = deparms, fixed_parms = defixed, plot = svalue(f.gg.opts.plot), solution_type = svalue(f.gg.opts.st), atol = as.numeric(svalue(f.gg.opts.atol)), rtol = as.numeric(svalue(f.gg.opts.rtol)), transform_rates = svalue(f.gg.opts.transform_rates), transform_fractions = svalue(f.gg.opts.transform_fractions), weight = weight, err = err, reweight.method = reweight.method, reweight.tol = as.numeric(svalue(f.gg.opts.reweight.tol)), reweight.max.iter = as.numeric(svalue(f.gg.opts.reweight.max.iter)), method.modFit = svalue(f.gg.opts.method.modFit), maxit.modFit = svalue(f.gg.opts.maxit.modFit) ) ftmp$optimised <<- TRUE ftmp$ds <<- ds.cur ws$ftmp <<- ftmp ws$ftmp$Name <<- "Temporary (fitted)" ftmp$name <<- paste(m.cur$name, "-", ds.cur$title) update_f.df() stmp <<- summary(ftmp) f.gg.parms[,] <- get_Parameters(stmp, TRUE) show_plot("Optimised") f.keep$call_Ext("enable") show.initial.gb.o$call_Ext("enable") svalue(f.gg.opts.st) <- ftmp$solution_type svalue(f.gg.opts.weight) <- ftmp$weight.ini svalue(f.running.label) <- "Terminated" update_f_results() }) svalue(f.running.label) <- "Running..." } delete_fit_handler <- function(h, ...) { # {{{3 f.i <- svalue(f.gtable, index = TRUE) if (f.i == 1) { gmessage("Will not delete temporary fit") } else { ws$delete_f(f.i - 1) update_f.df() p.modified <<- TRUE } } keep_fit_handler <- function(h, ...) { # {{{3 ftmp$name <<- svalue(r.name) ws$add_f(list(ftmp)) ws$ftmp <<- list(Name = "") update_f.df() update_plot_obssel() } get_Parameters <- function(stmp, optimised) # {{{3 { pars <- rbind(stmp$start[1:2], stmp$fixed) pars$fixed <- c(rep(FALSE, length(stmp$start$value)), rep(TRUE, length(stmp$fixed$value))) pars$name <- rownames(pars) Parameters <- data.frame(Name = pars$name, Type = pars$type, Initial = pars$value, Fixed = pars$fixed, Optimised = as.numeric(NA)) Parameters <- rbind(subset(Parameters, Type == "state"), subset(Parameters, Type == "deparm")) rownames(Parameters) <- Parameters$Name if (optimised) { Parameters[rownames(stmp$bpar), "Optimised"] <- stmp$bpar[, "Estimate"] } return(Parameters) } show_plot <- function(type) { Parameters <- f.gg.parms[,] Parameters.de <- subset(Parameters, Type == "deparm", type) stateparms <- subset(Parameters, Type == "state")[[type]] deparms <- as.numeric(Parameters.de[[type]]) names(deparms) <- rownames(Parameters.de) if (type == "Initial") { ftmp <<- suppressWarnings(mkinfit(m.cur, override(ds.cur$data), parms.ini = deparms, state.ini = stateparms, fixed_parms = names(deparms), fixed_initials = names(stateparms), err = "err", quiet = TRUE, method.modFit = "Marq", control.modFit = list(maxiter = 0))) ftmp$ds <<- ds.cur } svalue(plot.ftmp.gi) <<- plot_ftmp_png() svalue(plot.ftmp.savefile) <- paste0(ftmp$mkinmod$name, " - ", ftmp$ds$title, ".", plot_format) svalue(plot.confint.gi) <<- if (type == "Initial") NA else plot_confint_png() svalue(right) <- 4 } # Widget setup {{{2 # Line 1 with buttons {{{3 f.run <- gbutton("Run fit", cont = f.config, handler = run_fit_handler, ext.args = list(disabled = TRUE)) f.running.line <- ggroup(cont = f.config) f.running.label <- glabel("No fit configured", cont = f.running.line) # Fit options forms {{{3 f.gg.opts.g <- ggroup(cont = f.config) # First group {{{4 f.gg.opts.1 <- gformlayout(cont = f.gg.opts.g) solution_types <- c("auto", "analytical", "eigen", "deSolve") f.gg.opts.plot <- gcheckbox("Plot during the fit", cont = f.gg.opts.1, checked = FALSE) f.gg.opts.st <- gcombobox(solution_types, selected = 1, label = "solution_type", width = 160, cont = f.gg.opts.1) f.gg.opts.atol <- gedit(1e-8, label = "atol", width = 20, cont = f.gg.opts.1) f.gg.opts.rtol <- gedit(1e-10, label = "rtol", width = 20, cont = f.gg.opts.1) optimisation_methods <- c("Port", "Marq", "SANN") f.gg.opts.method.modFit <- gcombobox(optimisation_methods, selected = 1, label = "method.modFit", width = 160, cont = f.gg.opts.1) f.gg.opts.maxit.modFit <- gedit("auto", label = "maxit.modFit", width = 20, cont = f.gg.opts.1) # Second group {{{4 f.gg.opts.2 <- gformlayout(cont = f.gg.opts.g) f.gg.opts.transform_rates <- gcheckbox("transform_rates", cont = f.gg.opts.2, checked = TRUE) f.gg.opts.transform_fractions <- gcheckbox("transform_fractions", cont = f.gg.opts.2, checked = TRUE) weights <- c("manual", "none", "std", "mean") f.gg.opts.weight <- gcombobox(weights, selected = 1, label = "weight", width = 180, cont = f.gg.opts.2) f.gg.opts.reweight.method <- gcombobox(c("none", "obs"), selected = 1, label = "IRLS", width = 180, cont = f.gg.opts.2) f.gg.opts.reweight.tol <- gedit(1e-8, label = "reweight.tol", width = 20, cont = f.gg.opts.2) f.gg.opts.reweight.max.iter <- gedit(10, label = "reweight.max.iter", width = 20, cont = f.gg.opts.2) f.gg.plotopts <- ggroup(cont = f.gg.opts.g, horizontal = FALSE, width = 80) f.gg.po.format <- gcombobox(plot_formats, selected = 1, cont = f.gg.plotopts, width = 50, handler = function(h, ...) { plot_format <<- svalue(h$obj) svalue(plot.ftmp.savefile) <<- gsub("...$", plot_format, svalue(plot.ftmp.savefile)) }) plot_format <- svalue(f.gg.po.format) f.gg.po.legend <- gcheckbox("legend", cont = f.gg.plotopts, checked = TRUE) f.gg.po.obssel <- gcheckboxgroup("", cont = f.gg.plotopts, checked = TRUE) visible(f.gg.po.obssel) <- FALSE # Parameter table {{{3 f.parameters.line <- ggroup(cont = f.config, horizontal = TRUE) get_initials_handler <- function(h, ...) { f.i <- svalue(get.initials.gc, index = TRUE) fit <- if (f.i == 1) ftmp else ws$f[[f.i - 1]] got_initials <- c(fit$bparms.fixed, fit$bparms.optim) parnames <- f.gg.parms[,"Name"] newparnames <- names(got_initials) commonparnames <- intersect(parnames, newparnames) f.gg.parms[commonparnames, "Initial"] <- got_initials[commonparnames] } get.initials.gb <- gbutton("Get starting parameters from", cont = f.parameters.line, handler = get_initials_handler) get.initials.gc <- gcombobox(paste("Result", f.df$Name), width = 200, cont = f.parameters.line) show.initial.gb.u <- gbutton("Plot unoptimised", handler = function(h, ...) show_plot("Initial"), cont = f.parameters.line) tooltip(show.initial.gb.u) <- "Show model with inital parameters shown below" show.initial.gb.o <- gbutton("Plot optimised", ext.args = list(disabled = TRUE), handler = function(h, ...) show_plot("Optimised"), cont = f.parameters.line) tooltip(show.initial.gb.o) <- "Show model with optimised parameters shown below" # Empty parameter table Parameters <- Parameters.empty <- data.frame( Name = "", Type = factor("state", levels = c("state", "deparm")), Initial = numeric(1), Fixed = logical(1), Optimised = numeric(1)) # Dataframe with initial and optimised parameters {{{4 f.gg.parms <- gdf(Parameters, cont = f.config, height = 500, name = "Starting parameters", do_add_remove_buttons = FALSE) size(f.gg.parms) <- list(columnWidths = c(220, 50, 65, 50, 65)) # center: Results viewer {{{1 r.viewer <- gframe("", horizontal = FALSE, cont = center, label = "Result") # Row with buttons {{{2 r.buttons <- ggroup(cont = r.viewer, horizontal = TRUE) f.delete <- gbutton("Delete fit", cont = r.buttons, handler = delete_fit_handler, ext.args = list(disabled = TRUE)) f.keep <- gbutton("Keep fit", cont = r.buttons, handler = keep_fit_handler) tooltip(f.keep) <- "Store the optimised model with all settings and the current dataset in the fit list" f.keep$call_Ext("disable") # Result name {{{2 r.line.name <- ggroup(cont = r.viewer, horizontal = TRUE) r.name <- gedit("", label = "Result name", width = 50, cont = r.line.name) # Optimised parameter table {{{2 par.df.empty <- data.frame( Parameter = character(1), Estimate = numeric(1), "Pr(>t)" = numeric(1), Lower = numeric(1), Upper = numeric(1), check.names = FALSE) r.par.gf <- gframe("Optimised parameters", cont = r.viewer, horizontal = FALSE, spacing = 0) r.parameters <- gtable(par.df.empty, cont = r.par.gf, height = 200, ext.args = list(resizable = TRUE, resizeHandles = 's')) # Tables with chi2, ff, DT50 {{{2 r.frames <- ggroup(cont = r.viewer, horizontal = TRUE, spacing = 0) r.frames.chi2 <- gframe("Chi2 errors [%]", cont = r.frames, horizontal = TRUE, spacing = 0) chi2.df.empty = data.frame(Variable = character(1), Error = character(1), n.opt = character(1), df = character(1), stringsAsFactors = FALSE) r.frames.chi2.gt <- gtable(chi2.df.empty, cont = r.frames.chi2, width = 180, height = 150) size(r.frames.chi2.gt) <- list(columnWidths = c(60, 35, 35, 15)) r.frames.ff <- gframe("Formation fractions", cont = r.frames, horizontal = TRUE, spacing = 0) ff.df.empty = data.frame(Path = character(1), ff = character(1), stringsAsFactors = FALSE) r.frames.ff.gt <- gtable(ff.df.empty, cont = r.frames.ff, width = 150, height = 150) size(r.frames.ff.gt) <- list(columnWidths = c(80, 15)) r.frames.distimes <- gframe("Disappearance times", cont = r.frames, horizontal = TRUE, spacing = 0) distimes.df.empty = data.frame(Variable = character(1), DT50 = character(1), stringsAsFactors = FALSE) r.frames.distimes.gt <- gtable(distimes.df.empty, cont = r.frames.distimes, width = 150, height = 150) # Summary {{{2 f.gg.summary <- gframe("Summary", height = 400, use.scrollwindow = TRUE, cont = r.viewer, horizontal = FALSE) f.gg.summary.topline <- ggroup(cont = f.gg.summary, horizontal = TRUE) f.gg.summary.filename <- gedit("", width = 40, cont = f.gg.summary.topline) f.gg.summary.savebutton <- gbutton("Save summary", cont = f.gg.summary.topline, handler = function(h, ...) { filename <- svalue(f.gg.summary.filename) if (file.exists(filename)) { gconfirm(paste("File", filename, "exists. Overwrite?"), parent = w, handler = function(h, ...) { capture.output(stmp, file = filename) }) } else { capture.output(summary(ftmp), file = filename) } }) f.gg.summary.listing <- ghtml("", cont = f.gg.summary) svalue(center) <- 1 # right: Viewing area {{{1 # Workflow {{{2 workflow.gg <- ggroup(cont = right, label = "Workflow", width = 480, height = 570, ext.args = list(layout = list(type="vbox", align = "center"))) workflow_url <- "/custom/gmkin_png/workflow/gmkin_workflow_434x569.png" workflow.gi <- gimage(workflow_url, size = c(434, 569), label = "Workflow", cont = workflow.gg) # Data editor {{{2 ds.e.gdf <- gdf(ds.cur$data, label = "Data", name = "Kinetic data", width = 488, height = 577, cont = right) # Model Gallery {{{2 m.g.gg <- ggroup(cont = right, label = "Model gallery", ext.args = list(layout = list(type="vbox", align = "center"))) m.g.rows <- list() m.g.buttonrows <- list() m.g.fields <- list() m.g.buttons <- list() add_gallery_model_handler <- function(h, ...) { i_j <- h$action ws$add_m(UBA_model_gallery[[i_j[1]]][i_j[2]]) update_m.df() m.i <- nrow(m.df) svalue(c.m) <- m.df[m.i, "Name"] m.cur <<- ws$m[[m.i]] update_m_editor() m.delete$call_Ext("enable") m.copy$call_Ext("enable") if (!is.null(svalue(ds.gtable, index = TRUE))) { if (!is.na(svalue(ds.gtable))) f.conf$call_Ext("enable") } svalue(center) <- 3 } model_gallery_created <- FALSE m.g.loading <- glabel("Loading the model gallery, please wait...", cont = m.g.gg) create_model_gallery <- function() { delete(m.g.gg, m.g.loading) for (i in 1:9) { m.g.rows[[i]] <<- ggroup(cont = m.g.gg, horizontal = TRUE) m.g.buttonrows[[i]] <<- ggroup(cont = m.g.gg, horizontal = TRUE) m.g.fields[[i]] <<- list() m.g.buttons[[i]] <<- list() for (j in 1:4) { model <- UBA_model_gallery[[i]][[j]] m.url = paste0("/custom/gmkin_png/", gsub(" ", "_", model$name), ".png") m.g.fields[[i]][[j]] <<- gimage(m.url, width = 110, height = if (i == 1) 135 else 220, cont = m.g.rows[[i]]) m.g.buttons[[i]][[j]] <<- gbutton(model$name, width = 110, cont = m.g.buttonrows[[i]], handler = add_gallery_model_handler, action = c(i, j)) tooltip(m.g.buttons[[i]][[j]]) <<- model$name } } model_gallery_created <<- TRUE } # Plots {{{2 plot.gg <- ggroup(cont = right, label = "Plot", width = 460, ext.args = list(layout = list(type="vbox", align = "center"))) plot_ftmp <- function() { if (length(svalue(f.gg.po.obssel)) == 0) { gmessage("Please select more than one variable for plotting.") } else { if(svalue(f.gg.po.obssel)[1] != "") { obs_vars_plot = svalue(f.gg.po.obssel) } else { obs_vars_plot = names(ftmp$mkinmod$spec) } if(exists("f.gg.po.legend")) { plot_legend = svalue(f.gg.po.legend) } else { plot_legend = TRUE } plot(ftmp, main = paste(ftmp$mkinmod$name, "-", ftmp$ds$title), obs_vars = obs_vars_plot, xlab = ifelse(ftmp$ds$time_unit == "", "Time", paste("Time in", ftmp$ds$time_unit)), ylab = ifelse(ftmp$ds$unit == "", "Observed", paste("Observed in", ftmp$ds$unit)), legend = plot_legend, show_residuals = TRUE) } } plot_ftmp_png <- function() { tf <- get_tempfile(ext=".png") png(tf, width = 400, height = 400) plot_ftmp() dev.off() return(tf) } plot_ftmp_save <- function(filename) { switch(plot_format, png = png(filename, width = 400, height = 400), pdf = pdf(filename), wmf = win.metafile(filename)) plot_ftmp() dev.off() svalue(sb) <- paste("Saved plot to", filename, "in working directory", getwd()) } plot_confint_png <- function() { tf <- get_tempfile(ext=".png") png(tf, width = 400, height = 400) mkinparplot(ftmp) dev.off() return(tf) } plot.ftmp.gi <- gimage(NA, container = plot.gg, width = 400, height = 400) plot.ftmp.saveline <- ggroup(cont = plot.gg, horizontal = TRUE) plot.ftmp.savefile <- gedit("", width = 40, cont = plot.ftmp.saveline) plot.ftmp.savebutton <- gbutton("Save plot", cont = plot.ftmp.saveline, handler = function(h, ...) { filename <- svalue(plot.ftmp.savefile) if (file.exists(filename)) { gconfirm(paste("File", filename, "exists. Overwrite?"), parent = w, handler = function(h, ...) { plot_ftmp_save(filename) } ) } else { plot_ftmp_save(filename) } }) plot.space <- ggroup(cont = plot.gg, horizontal = FALSE, height = 18) plot.confint.gi <- gimage(NA, container = plot.gg, width = 400, height = 400) # Manual {{{2 manual_html <- readLines(system.file("GUI/manual.html", package = "gmkin")) manual.gh <- ghtml(label = "Manuals", paste0("