diff --git a/R/resources.R b/R/resources.R index 7bda881a4e0c7477ec45e0b28cf1ec48fe7b00c2..3bf1787aad64becd3f1317cce92ac01d3c4d0a86 100644 --- a/R/resources.R +++ b/R/resources.R @@ -315,7 +315,7 @@ COLRDATA_KEY <- "set" METFRAG_ADDUCTS = c("[M+H]+","[M+NH4]+","[M+Na]+","[M+K]+", "[M+CH3OH+H]+","[M+ACN+H]+","[M+ACN+Na]+","[M+2ACN+H]+", "[M-H]-","[M+Cl]-","[M+HCOO]-","[M+CH3COO]-","[M]+/-") -METFRAG_WRITER_CHOICES = c("CSV","PSV","XLS") +METFRAG_WRITER_CHOICES = c("CSV","PSV","XLS","ExtendedXLS","ExtendedFragmentXLS") METFRAG_DEFAULT_WRITER = "CSV" METFRAG_LOCAL_DATABASE_TYPE = c("LocalSDF","LocalPSV","LocalCSV") METFRAG_REMOTE_DATABASE_TYPE = c("KEGG","PubChem","ExtendedPubChem") @@ -334,3 +334,7 @@ METFRAG_STANDARD_SCORES = "FragmenterScore,OfflineIndividualMoNAScore" # Automat # work # well. METFRAG_STANDARD_WEIGHTS = "1,1" +METFRAG_DEFAULT_MAX_TREE_DEPTH = 2 +METFRAG_SAMPLE_NAME = "sample" +METFRAG_DEFAULT_ABSMASSDEV = 1.E-3 +METFRAG_DEFAULT_RELMASSDEV = 5 diff --git a/R/shiny-state.R b/R/shiny-state.R index c0401f166ac6f7edc1dda5b5f07355b7140e0d9c..a5d82d2d62d8da3bfa2eb90f64909ef137da820a 100644 --- a/R/shiny-state.R +++ b/R/shiny-state.R @@ -64,18 +64,18 @@ add_new_def_tag <- function(old_tags,how_many) { #' @export create_stub_gui <- function() { - gui <- list() + gui = list() shiny::isolate({ - gui$compounds <- shiny::reactiveValues(lists=character(), + gui$compounds = shiny::reactiveValues(lists=character(), sets=character()) - gui$datatab <- shiny::reactiveValues(file=character(), + gui$datatab = shiny::reactiveValues(file=character(), tag=character(), adduct=character(), set=character()) - gui$paths <- shiny::reactiveValues(project=NA_character_, + gui$paths = shiny::reactiveValues(project=NA_character_, data=NA_character_) - gui$project <- shiny::reactiveVal(NA_character_) + gui$project = shiny::reactiveVal(NA_character_) }) gui } @@ -83,7 +83,7 @@ create_stub_gui <- function() { create_gui <- function(project_path=NA_character_) { shiny::isolate({ - gui <- create_stub_gui() + gui = create_stub_gui() if (!is.na(project_path)) { gui$paths$project = project_path gui$project(basename(project_path)) @@ -555,12 +555,12 @@ make_metfrag_panel <- function(envopts) { value=5), numericInput("mf_fragment_peak_match_absolute_mass_deviation", label="Fragment peak match absolute mass deviation", - value=5), + value=METFRAG_DEFAULT_ABSMASSDEV), numericInput("mf_fragment_peak_match_relative_mass_deviation", label="Fragment peak match relative mass deviation", - value=5), + value=METFRAG_DEFAULT_RELMASSDEV), numericInput("mf_maximum_tree_depth", label="MaximumTreeDepth", - value=2), + value=METFRAG_DEFAULT_MAX_TREE_DEPTH), selectInput("mf_metfrag_candidate_writer", label="MetFrag Candidate Writer", choices=shinyscreen:::METFRAG_WRITER_CHOICES, @@ -577,10 +577,10 @@ make_metfrag_panel <- function(envopts) { choices=shinyscreen:::METFRAG_POSTPFLT_CHOICES, selected=shinyscreen:::METFRAG_POSTPFLT_DEFAULT, multiple=T), - textInput("mf_score_types",label="Score - Types",value=METFRAG_STANDARD_SCORES), - textInput("mf_score_weights",label="Score Weights", - value=METFRAG_STANDARD_WEIGHTS)) + textInput("mf_score_types",label="Score Types",value=METFRAG_STANDARD_SCORES), + textInput("mf_score_weights",label="Score Weights", + value=METFRAG_STANDARD_WEIGHTS), + numericInput("mf_num_threads",label="Number of threads", value=1L)) }