Mercurial > repos > eschen42 > xcms_refine
view xcms_refine.r @ 0:ae9ef9219aae draft default tip
"planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 2f3f29dbaaa8568b40818d3476159c384f1a21d6-dirty"
author | eschen42 |
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date | Fri, 12 Feb 2021 18:05:29 +0000 |
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#!/usr/bin/env Rscript # ----- LOG FILE ----- log_file=file("log.txt", open = "wt") sink(log_file) sink(log_file, type = "output") # ----- PACKAGE ----- cat("\tSESSION INFO\n") #Import the different functions source_local <- function(fname){ argv <- commandArgs(trailingOnly=FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep="/")) } source_local("lib.r") pkgs <- c("xcms","batch","RColorBrewer") loadAndDisplayPackages(pkgs) cat("\n\n"); # ----- EXPLORE NAMESPACE ----- # cat("\tXCMS NAMESPACE INFO\n") # ls(asNamespace("xcms")) # ----- ARGUMENTS ----- cat("\tARGUMENTS INFO\n") args <- parseCommandArgs(evaluate=FALSE) #interpretation of arguments given in command line as an R list of objects write.table(as.matrix(args), col.names=F, quote=F, sep='\t') cat("\n\n") # ----- PROCESSING INFILE ----- cat("\tARGUMENTS PROCESSING INFO\n") #saving the specific parameters args_method <- args$method args_image <- args$image args_msLevel <- args$msLevel #args[c('method','image','msLevel')] <- NULL param_args <- list() if ( args_method == "CleanPeaks" ) { param_args$maxPeakwidth <- as.numeric(args$maxPeakwidth) if (is.na(as.numeric(param_args$maxPeakwidth))) stop("\n\nERROR: The maxPeakwidth argument cannot be coerced to a numeric value.") } else if ( args_method == "FilterIntensity" ) { param_args$threshold <- as.numeric(args$threshold) if (is.na(as.numeric(param_args$threshold))) stop("\n\nERROR: The threshold argument cannot be coerced to a numeric value.") param_args$nValues <- as.numeric(args$nValues) if (is.na(as.numeric(param_args$nValues))) stop("\n\nERROR: The nValues argument cannot be coerced to a numeric value.") if (as.integer(param_args$nValues) != param_args$nValues) stop("\n\nERROR: The nValues argument is not an integer value.") param_args$value <- args$value } else if ( args_method == "MergeNeighboringPeaks" ) { if (is.na(as.numeric(args$expandRt))) stop("\n\nERROR: The expandRt argument cannot be coerced to a numeric value.") if (is.na(as.numeric(args$expandMz))) stop("\n\nERROR: The expandMz argument cannot be coerced to a numeric value.") if (is.na(as.numeric(args$ppm))) stop("\n\nERROR: The ppm argument cannot be coerced to a numeric value.") if (is.na(as.numeric(args$minProp))) stop("\n\nERROR: The minProp argument cannot be coerced to a numeric value.") param_args$expandRt <- args$expandRt param_args$expandMz <- args$expandMz param_args$ppm <- args$ppm param_args$minProp <- args$minProp } cat("\n\n") # ----- ARGUMENTS PROCESSING ----- cat("\tINFILE PROCESSING INFO\n") #image is an .RData file necessary to use xset variable given by previous tools load(args_image) if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. Such RData as this might have been created by an old version of XMCS 2.*") # Handle infiles if (!exists("singlefile")) singlefile <- NULL if (!exists("zipfile")) zipfile <- NULL rawFilePath <- retrieveRawfileInTheWorkingDirectory(singlefile, zipfile, args) zipfile <- rawFilePath$zipfile singlefile <- rawFilePath$singlefile cat("\n\n") # ----- MAIN PROCESSING INFO ----- cat("\tMAIN PROCESSING INFO\n") cat("\t\tPREPARE PARAMETERS\n\n") if ( args_method == "CleanPeaks" ) { refineChromPeaksParam <- CleanPeaksParam(maxPeakwidth = param_args$maxPeakwidth) } else if ( args_method == "FilterIntensity" ) { refineChromPeaksParam <- FilterIntensityParam( threshold = param_args$threshold, nValues = param_args$nValues, value = param_args$value ) } else if ( args_method == "MergeNeighboringPeaks" ) { refineChromPeaksParam <- MergeNeighboringPeaksParam( expandRt = param_args$expandRt, expandMz = param_args$expandMz, ppm = param_args$ppm, minProp = param_args$minProp ) } cat(str(refineChromPeaksParam)) cat("\n\n\t\tCOMPUTE\n") # cat("\t\t\tACE DEBUG show the xdata\n") # cat(str(xdata)) # cat("\n\t\t\tACE DEBUG (end show the xdata)\n") # cat("\t\t\tACE DEBUG show updateObject(xdata)\n") xdata <- updateObject(xdata) # cat(str(xdata)) # cat("\n\t\t\tACE DEBUG (end show updateObject(xdata))\n") # # cat("\t\t\tACE DEBUG show the param_args\n") # cat(str(param_args)) # cat("\n\t\t\tACE DEBUG (end show the param_args)\n") # # cat("\t\t\tACE DEBUG show the refineChromPeaksParam\n") # cat(str(refineChromPeaksParam)) # cat("\n\t\t\tACE DEBUG (end show the refineChromPeaksParam)\n") # # cat("\t\t\tACE DEBUG show the slotNames\n") # cat(str(slotNames(refineChromPeaksParam))) # cat("\n\t\t\tACE DEBUG (end show the slotNames)\n") # # clear the arguement list to remove unexpected key/value as singlefile_galaxyPath or args_method ... # param_args <- param_args[names(param_args) %in% slotNames(do.call(paste0(args_method,"Param"), param_args))] # # refineChromPeaksParam <- do.call(paste0(args_method,"Param"), param_args) # print(refineChromPeaksParam) # cat("\t\t\tACE DEBUG invoke refineChromPeaks\n") xdata <- refineChromPeaks(xdata, param = refineChromPeaksParam) # cat("\t\t\tACE DEBUG returned from refineChromPeaks\n") # # # cat("\t\tDRAW GRAPHICS\n") # getPlotChromPeakDensity(xdata, param = groupChromPeaksParam) # # if (exists("intval")) { # getPeaklistW4M(xdata, intval, convertRTMinute, numDigitsMZ, numDigitsRT, naTOzero, "variableMetadata.tsv", "dataMatrix.tsv") # } # cat("\n\n") # ----- EXPORT ----- cat("\tXCMSnExp OBJECT INFO\n") print(xdata) cat("\n\n") cat("\txcmsSet OBJECT INFO\n") # Get the legacy xcmsSet object xset <- getxcmsSetObject(xdata) print(xset) cat("\n\n") #saving R data in .Rdata file to save the variables used in the present tool objects2save <- c("xdata", "zipfile", "singlefile", "md5sumList", "sampleNamesList") save(list=objects2save[objects2save %in% ls()], file="xcmsSet.RData") cat("\n\n") cat("\tDONE\n")