#' Run optimization #' #' \code{runOptimization} runs optimization and returns the results in a list. #' #' The \href{https://jpahle.github.io/CoRC/articles/task_management.html}{online article on managing tasks} provides some further context. #' #' @param expression Expression to optimize, as string. #' @param maximize flag #' @eval paste0("@param subtask string #' #' Available tasks: ", rox_print_v(task_enum), ".") #' @param randomize_start_values flag #' @param calculate_statistics flag #' @param update_model flag #' @param executable flag #' @param parameters corc_opt_parm or list of corc_opt_parm objects #' #' See also \code{\link{defineOptimizationParameter}}. #' @eval rox_method_param("Optimization", "_p_COptTask") #' @param model A model object. #' @return A list of results. #' @family optimization #' @export runOptimization <- function(expression = NULL, maximize = NULL, subtask = NULL, randomize_start_values = NULL, calculate_statistics = NULL, update_model = NULL, executable = NULL, parameters = NULL, method = NULL, model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) # does assertions settings <- opt_assemble_settings( expression = expression, maximize = maximize, subtask = subtask, randomize_start_values = randomize_start_values, calculate_statistics = calculate_statistics, update_model = update_model, executable = executable ) c_task <- as(c_datamodel$getTask("Optimization"), "_p_COptTask") # does assertions method_settings <- opt_assemble_method(method, c_task) c_problem <- as(c_task$getProblem(), "_p_COptProblem") # does assertions parameter_list <- opt_assemble_parameters(parameters, c_problem) # try to avoid doing changes for performance reasons do_settings <- !is_empty(settings) do_method <- !is_empty(method_settings) do_parameters <- !is_empty(parameter_list) c_model <- c_datamodel$getModel() tryCatch({ # save all previous settings if (do_settings) pre_settings <- opt_get_settings(c_task) if (do_method) { # keep track of the originally set method pre_method <- c_task$getMethod()$getSubType() # change the method first, then save the settings for the new method if (!is.null(method_settings$method)) c_task$setMethodType(method_settings$method) c_method <- as(c_task$getMethod(), "_p_COptMethod") pre_method_settings <- get_method_settings(c_method, with_name = TRUE) } else { c_method <- as(c_task$getMethod(), "_p_COptMethod") } # apply settings if (do_settings) opt_set_settings(settings, c_task) if (do_method) set_method_settings(method_settings, c_method) if (do_parameters) addOptimizationParameter(parameter_list, model = c_datamodel) compile_and_check(c_model) # initialize task assert_that( grab_msg(c_task$initializeRaw(OUTPUTFLAG)), msg = "Initializing the task failed." ) # save current settings full_settings <- opt_get_settings(c_task) full_settings$method <- get_method_settings(c_method, with_name = TRUE) # run task process_task(c_task) # get results ret <- opt_get_results(c_task, full_settings) }, finally = { # revert all settings if (do_settings) opt_set_settings(pre_settings, c_task) if (do_method) { set_method_settings(pre_method_settings, c_method) c_task$setMethodType(pre_method) } if (do_parameters) clearOptimizationParameters() }) ret } #' Set optimization settings #' #' \code{setOptimizationSettings} sets optimization task settings including parameters, experiments and method options. #' #' The \href{https://jpahle.github.io/CoRC/articles/task_management.html}{online article on managing tasks} provides some further context. #' #' @param expression Expression to optimize, as string. #' @param maximize flag #' @eval paste0("@param subtask string #' #' Available tasks: ", rox_print_v(task_enum), ".") #' @param randomize_start_values flag #' @param calculate_statistics flag #' @param update_model flag #' @param executable flag #' @param parameters corc_opt_parm or list of corc_opt_parm objects #' #' See also \code{\link{defineOptimizationParameter}}. #' @eval rox_method_param("Optimization", "_p_COptTask") #' @param model a model object #' @family optimization #' @export setOptimizationSettings <- function(expression = NULL, maximize = NULL, subtask = NULL, randomize_start_values = NULL, calculate_statistics = NULL, update_model = NULL, executable = NULL, parameters = NULL, method = NULL, model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) # does assertions settings <- opt_assemble_settings( expression = expression, maximize = maximize, subtask = subtask, randomize_start_values = randomize_start_values, calculate_statistics = calculate_statistics, update_model = update_model, executable = executable ) c_task <- as(c_datamodel$getTask("Optimization"), "_p_COptTask") # does assertions method_settings <- opt_assemble_method(method, c_task) c_problem <- as(c_task$getProblem(), "_p_COptProblem") # does assertions parameter_list <- opt_assemble_parameters(parameters, c_problem) # parameters get rolled back when not setting them properly tryCatch( addOptimizationParameter(parameter_list, model = c_datamodel), error = function(e) { clearOptimizationParameters(c_datamodel) base::stop(e) # stop("Failed when applying parameters.") } ) # switch to given method if (!is.null(method_settings$method)) c_task$setMethodType(method_settings$method) c_method <- as(c_task$getMethod(), "_p_COptMethod") opt_set_settings(settings, c_task) set_method_settings(method_settings, c_method) invisible() } #' Set optimization settings #' #' \code{getOptimizationSettings} gets optimization task settings including method options. #' #' The \href{https://jpahle.github.io/CoRC/articles/task_management.html}{online article on managing tasks} provides some further context. #' #' @param model a model object #' @return A list of parameter estimation task settings including method options. #' @family optimization #' @export getOptimizationSettings <- function(model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) c_task <- as(c_datamodel$getTask("Optimization"), "_p_COptTask") c_method <- as(c_task$getMethod(), "_p_COptMethod") ret <- opt_get_settings(c_task) ret$method <- get_method_settings(c_method, with_name = TRUE) ret } #' @rdname runOptimization #' @export runOpt <- runOptimization #' @rdname setOptimizationSettings #' @export setOpt<- setOptimizationSettings #' @rdname getOptimizationSettings #' @export getOpt <- getOptimizationSettings new_corc_opt_parm <- function(x, start, lower, upper) { ret <- structure( list( ref = x, start = start, lower = lower, upper = upper ), class = "corc_opt_parm" ) validate_corc_opt_parm(ret) ret } #' @export validate_corc_opt_parm <- function(x) { assert_that( all(hasName(x, c("ref", "start", "lower", "upper"))), is.string(x$ref), noNA(x$ref), is.number(x$start), noNA(x$start), is.number(x$lower), noNA(x$lower), is.number(x$upper), noNA(x$upper), x$start < Inf, x$start > -Inf, x$lower <= x$start, x$start <= x$upper ) } #' @export is.corc_opt_parm <- function(x) { inherits(x, "corc_opt_parm") } #' @export corc_opt_parm <- function(ref, start_value = (lower_bound + upper_bound) / 2, lower_bound = 1e-6, upper_bound = 1e6) { new_corc_opt_parm( ref, start = start_value, lower = lower_bound, upper = upper_bound ) } #' Define an optimization parameter #' #' @param ref value reference #' @param start_value start value #' @param lower_bound lower value bound #' @param upper_bound upper value bound #' @return corc_opt_parm object for input into related functions #' @seealso \code{\link{addOptimizationParameter}} \code{\link{clearOptimizationParameters}} #' @family optimization #' @export defineOptimizationParameter <- corc_opt_parm #' Add an optimization parameter #' #' @param ... objects as returned by \code{\link{defineOptimizationParameter}}. #' Alternatively, the same parameters as used by \code{\link{defineOptimizationParameter}}. #' @param model a model object #' @seealso \code{\link{defineOptimizationParameter}} \code{\link{clearOptimizationParameters}} #' @family optimization #' @export addOptimizationParameter <- function(..., model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) # flatten all args into a single list # this list can be used to check if the user gave only corc_opt_parm arglist_compact <- rlang::squash(unname(list(...))) # if not all are corc_opt_parm, try handing the args to define... so we get corc_opt_parm if (!every(arglist_compact, is.corc_opt_parm)) arglist_compact <- list(defineOptimizationParameter(...)) walk(arglist_compact, validate_corc_opt_parm) cl_obj <- arglist_compact %>% map_chr("ref") %>% map(xn_to_object, c_datamodel = c_datamodel) # Test if all refs are valid # This can probably be a more elaborate and safe test (by using dn_to_object(accepted_types)) invalid_refs <- map_lgl(cl_obj, is.null) assert_that( !any(invalid_refs), msg = paste0("Given reference(s) ", paste0(which(invalid_refs), collapse = ", "), " are invalid for this model.") ) c_task <- as(c_datamodel$getTask("Optimization"), "_p_COptTask") c_problem <- as(c_task$getProblem(), "_p_COptProblem") walk2( arglist_compact, cl_obj, ~ { c_optitem <- c_problem$addOptItem(.y$getCN()) c_optitem$setStartValue(.x$start) c_optitem$setLowerBound(CCommonName(tolower(as.character(.x$lower)))) c_optitem$setUpperBound(CCommonName(tolower(as.character(.x$upper)))) } ) invisible() } #' Clear all optimization parameters #' #' @param model a model object #' @seealso \code{\link{addOptimizationParameter}} \code{\link{defineOptimizationParameter}} #' @family optimization #' @export clearOptimizationParameters <- function(model = getCurrentModel()) { c_datamodel <- assert_datamodel(model) c_task <- as(c_datamodel$getTask("Optimization"), "_p_COptTask") c_problem <- as(c_task$getProblem(), "_p_COptProblem") walk( seq_len_0(c_problem$getOptItemSize()), ~ c_problem$removeOptItem(0L) ) } opt_assemble_parameters <- function(parameters, c_problem) { assert_that(is.null(parameters) || is.list(parameters) && every(parameters, is.corc_opt_parm) || is.corc_opt_parm(parameters)) if (is.corc_opt_parm(parameters)) parameters <- list(parameters) if (is_empty(parameters)) return(list()) assert_that( c_problem$getOptItemSize() == 0L, msg = "This function can not set parameters if there are already parameters set in COPASI." ) walk(parameters, validate_corc_opt_parm) parameters } # The following functions should be the basis for implementation of any task # They should allow for a common workflow with most tasks # does assertions # returns a list of settings opt_assemble_settings <- function(expression, maximize, subtask, randomize_start_values, calculate_statistics, update_model, executable) { assert_that( is.null(expression) || is.scalar(expression) && is.cexpression(expression) && noNA(expression), is.null(maximize) || is.flag(maximize) && noNA(maximize), is.null(subtask) || is.string(subtask), is.null(randomize_start_values) || is.flag(randomize_start_values) && noNA(randomize_start_values), is.null(calculate_statistics) || is.flag(calculate_statistics) && noNA(calculate_statistics), is.null(update_model) || is.flag(update_model) && noNA(update_model), is.null(executable) || is.flag(executable) && noNA(executable) ) if (!is.null(subtask)) { subtask <- rlang::arg_match(subtask, task_enum) } if (!is.null(expression)) expression <- to_cexpr(expression) list( expression = expression, maximize = maximize, subtask = subtask, randomize_start_values = randomize_start_values, calculate_statistics = calculate_statistics, update_model = update_model, executable = executable ) %>% discard(is.null) } # does assertions # returns a list of method settings opt_assemble_method <- function(method, c_task) { if (is.null(method)) return(list()) assert_that( is.string(method) || is.list(method) && (is_empty(method) || !is.null(names(method))), msg = "method must be a string (a length one character vector) or a named list." ) if (is_scalar_character(method)) method <- list(method = method) if (hasName(method, "method")) { valid_methods <- names(.__E___CTaskEnum__Method)[c_task$getValidMethods() + 1L] # hack to get nice error message if method string is not accepted. method$method <- args_match(method$method, name = "method", valid_methods) } method } # gets full list of settings opt_get_settings <- function(c_task) { c_datamodel <- c_task$getObjectDataModel() c_problem <- as(c_task$getProblem(), "_p_COptProblem") list( expression = read_expr(c_problem$getObjectiveFunction(), c_datamodel), maximize = as.logical(c_problem$maximize()), subtask = c_problem$getSubtaskType(), randomize_start_values = as.logical(c_problem$getRandomizeStartValues()), calculate_statistics = as.logical(c_problem$getCalculateStatistics()), update_model = as.logical(c_task$isUpdateModel()), executable = as.logical(c_task$isScheduled()) ) } # sets all settings given in list opt_set_settings <- function(data, c_task) { if (is_empty(data)) return() c_problem <- as(c_task$getProblem(), "_p_COptProblem") if (!is.null(data$expression)) { c_datamodel <- c_task$getObjectDataModel() assert_that( grab_msg(c_problem$setObjectiveFunction(write_expr(data$expression, c_datamodel))), msg = "Error when setting optimization expression." ) } if (!is.null(data$maximize)) c_problem$setMaximize(data$maximize) if (!is.null(data$subtask)) c_problem$setSubtaskType(data$subtask) if (!is.null(data$randomize_start_values)) c_problem$setRandomizeStartValues(data$randomize_start_values) if (!is.null(data$calculate_statistics)) c_problem$setCalculateStatistics(data$calculate_statistics) if (!is.null(data$update_model)) c_task$setUpdateModel(data$update_model) if (!is.null(data$executable)) c_task$setScheduled(data$executable) } # gathers all results opt_get_results <- function(c_task, settings) { c_problem <- as(c_task$getProblem(), "_p_COptProblem") c_method <- as(c_task$getMethod(), "_p_COptMethod") cl_items <- get_sv(c_problem$getOptItemList()) %>% map(as, Class = "_p_COptItem") evals <- c_problem$getFunctionEvaluations() evaltime <- c_problem$getExecutionTime() main <- list( "Objective Value" = c_problem$getSolutionValue(), "Function Evaluations" = evals, "CPU Time [s]" = evaltime, "Evaluations/second [1/s]" = evals / evaltime ) %>% transform_names() parameters <- tibble::tibble( "Parameter" = get_key(cl_items), "Lower Bound" = map_swig_dbl(cl_items, "getLowerBoundValue"), "Start Value" = map_swig_dbl(cl_items, "getStartValue"), "Value" = get_cv(c_problem$getSolutionVariables()), "Upper Bound" = map_swig_dbl(cl_items, "getUpperBoundValue"), "Gradient" = get_cv(c_problem$getVariableGradients()), .rows = length(cl_items), .name_repair = transform_names_worker ) protocol <- c_method$getMethodLog()$getPlainLog() list( settings = settings, main = main, parameters = parameters, protocol = protocol ) }