Mercurial > repos > lecorguille > xcms_group
view xcms_group.r @ 19:c8f8d598f562 draft
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit f0d42bca2f34c58c04b55e5990058d479c0ae639
author | lecorguille |
---|---|
date | Mon, 11 Feb 2019 06:02:39 -0500 |
parents | 833d2c821d9c |
children | 6842c495da6d |
line wrap: on
line source
#!/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"); # ----- 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 method <- args$method if (!is.null(args$convertRTMinute)) convertRTMinute <- args$convertRTMinute if (!is.null(args$numDigitsMZ)) numDigitsMZ <- args$numDigitsMZ if (!is.null(args$numDigitsRT)) numDigitsRT <- args$numDigitsRT if (!is.null(args$intval)) intval <- args$intval if (!is.null(args$naTOzero)) naTOzero <- args$naTOzero cat("\n\n") # ----- ARGUMENTS PROCESSING ----- cat("\tINFILE PROCESSING INFO\n") #image is an .RData file necessary to use xset variable given by previous tools load(args$image) if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. This RData should have been created by an old version of XMCS 2.*") # 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) # Check some character issues md5sumList <- list("origin" = getMd5sum(directory)) checkXmlStructure(directory) checkFilesCompatibilityWithXcms(directory) cat("\n\n") # ----- MAIN PROCESSING INFO ----- cat("\tMAIN PROCESSING INFO\n") cat("\t\tCOMPUTE\n") cat("\t\t\tPerform the correspondence\n") args$sampleGroups = xdata$sample_group # 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(sampleGroups=c(1,2))))] groupChromPeaksParam <- do.call(paste0(method,"Param"), args) print(groupChromPeaksParam) xdata <- groupChromPeaks(xdata, param = groupChromPeaksParam) 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", "chromTIC", "chromBPI", "chromTIC_adjusted", "chromBPI_adjusted") save(list=objects2save[objects2save %in% ls()], file="group.RData") cat("\n\n") cat("\tDONE\n")