Mercurial > repos > lecorguille > xcms_xcmsset
view xcms_xcmsSet.r @ 23:5c62dfdb64f4 draft
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 4632d03b53c344757d71dd3310d37069fb498b26
author | lecorguille |
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date | Tue, 12 Mar 2019 10:59:28 -0400 |
parents | 87df3692c68d |
children | 9a0ca3f3a847 |
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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") loadAndDisplayPackages(pkgs) cat("\n\n"); # ----- 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 commun parameters BPPARAM <- MulticoreParam(1) if (!is.null(args$BPPARAM)){ BPPARAM <- MulticoreParam(args$BPPARAM) } register(BPPARAM) #saving the specific parameters if (!is.null(args$filterAcquisitionNum)) filterAcquisitionNumParam <- args$filterAcquisitionNum if (!is.null(args$filterRt)) filterRtParam <- args$filterRt if (!is.null(args$filterMz)) filterMzParam <- args$filterMz method <- args$method if (!is.null(args$roiList)){ cat("\t\troiList provided\n") args$roiList <- list(getDataFrameFromFile(args$roiList)) print(args$roiList) } cat("\n\n") # ----- INFILE PROCESSING ----- cat("\tINFILE PROCESSING INFO\n") #image is an .RData file necessary to use xset variable given by previous tools load(args$image) if (!exists("raw_data")) stop("\n\nERROR: The RData doesn't contain any object called 'raw_data' which is provided by the tool: MSnbase readMSData") # Handle infiles if (!exists("singlefile")) singlefile <- NULL if (!exists("zipfile")) zipfile <- NULL rawFilePath <- getRawfilePathFromArguments(singlefile, zipfile, args) zipfile <- rawFilePath$zipfile singlefile <- rawFilePath$singlefile directory <- retrieveRawfileInTheWorkingDirectory(singlefile, zipfile) cat("\n\n") # ----- MAIN PROCESSING INFO ----- cat("\tMAIN PROCESSING INFO\n") cat("\t\tCOMPUTE\n") ## Get the full path to the files files <- getMSFiles(directory) cat("\t\t\tApply filter[s] (if asked)\n") if (exists("filterAcquisitionNumParam")) raw_data <- filterAcquisitionNum(raw_data, filterAcquisitionNumParam[1]:filterAcquisitionNumParam[2]) if (exists("filterRtParam")) raw_data <- filterRt(raw_data, filterRtParam) if (exists("filterMzParam")) raw_data <- filterMz(raw_data, filterMzParam) #Apply this filter only if file contain MS and MSn if(length(unique(msLevel(raw_data)))!= 1){ raw_data <- filterMsLevel(raw_data,msLevel=1) } cat("\t\t\tChromatographic peak detection\n") # clear the arguement list to remove unexpected key/value as singlefile_galaxyPath or method ... args <- args[names(args) %in% slotNames(do.call(paste0(method,"Param"), list()))] findChromPeaksParam <- do.call(paste0(method,"Param"), args) print(findChromPeaksParam) xdata <- findChromPeaks(raw_data, param=findChromPeaksParam) # Check if there are no peaks if (nrow(chromPeaks(xdata)) == 0) stop("No peaks were detected. You should review your settings") # Transform the files absolute pathways into relative pathways xdata@processingData@files <- sub(paste(getwd(), "/", sep="") , "", xdata@processingData@files) # Create a sampleMetada file sampleNamesList <- getSampleMetadata(xdata=xdata, sampleMetadataOutput="sampleMetadata.tsv") cat("\t\t\tCompute and Store TIC and BPI\n") chromTIC = chromatogram(xdata, aggregationFun = "sum") chromBPI = chromatogram(xdata, aggregationFun = "max") 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", "chromTIC", "chromBPI") save(list=objects2save[objects2save %in% ls()], file="xcmsSet.RData") cat("\tDONE\n")