diff --git a/NAMESPACE b/NAMESPACE index 88439a8fe3116874d2df7faa770a5b216314bb63..fe5d4c034947cad695147beec874b8d3bd1e1d4c 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -1,5 +1,6 @@ # Generated by roxygen2: do not edit by hand +export(concurrency) export(conf_trans) export(extr_data) export(extract) @@ -9,8 +10,10 @@ export(load_compound_input) export(load_data_input) export(load_inputs) export(mk_comp_tab) +export(mk_tol_funcs) export(prescreen) export(run) export(run_in_dir) +export(sort_spectra) import(data.table) importFrom(shiny,validate) diff --git a/R/api.R b/R/api.R index 3cb675b2de8f0f41976927b24fc09f6f46a0b7e6..e011f542ac951803f9f990fa102d8bf8a9ecce19 100644 --- a/R/api.R +++ b/R/api.R @@ -172,7 +172,7 @@ verify_data <- function(conf,all_sets) { return(conf) } -## @export +#' @export concurrency <- function(m) { ## Reads the concurrency entry in the config. It is optional, if ## not given, then it is up to the user to define the plan of the @@ -204,6 +204,7 @@ concurrency <- function(m) { m } +#' @export mk_tol_funcs <- function(m) { ## Depending on units given when the user specified the errors, ## generate functions that calculate errors given the concrete @@ -277,7 +278,7 @@ extr_data <- function(m) { msk <- sapply(tmp,future::resolved) curr_done <- which(msk) - names(msk) <- files + names(msk) <- ftags$Files for (x in curr_done) { message("Done extraction for ", names(msk)[[x]]) @@ -324,3 +325,13 @@ prescreen <- function(m) { m$out$tab$ftab <- merge(m$out$tab$comp,m$qa$ms[,..fields],by=c("Files","adduct","ID")) m } + +##' @export +sort_spectra <- function(m) { + ## Sorts the spectral table (ftab) in order specified either in + ## `order spectra` sublist of m$conf, or if that is null, the + ## DEF_ORDER_SPECTRA. + order <- if (!is.null(m$conf[["order spectra"]])) m$conf[["order spectra"]] else DEF_ORDER_SPECTRA + data.table::setkeyv(m$out$tab$ftab,order) + m +} diff --git a/R/resources.R b/R/resources.R index d62a74fad0d4fa86bc9b1d6a412f0de1f333d3ce..60c37f55675378d4fe634e025d96cf141b7cddce 100644 --- a/R/resources.R +++ b/R/resources.R @@ -183,3 +183,5 @@ QA_NUM_INT <- c("sel_ms2","ind_ms1_rt") QA_COLS <- c(QA_FLAGS,QA_NUM_REAL,QA_NUM_INT) +## Default order of spectra in spectral table +DEF_ORDER_SPECTRA <- c("set","qa_pass","int_ms1","adduct","mz","tag")