Mercurial > repos > lecorguille > xcms_retcor
diff xcms_retcor.r @ 27:8242376d9f35 draft default tip
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit cc13a2654ccf6f9e55bc0120ea5518df3b045712
author | workflow4metabolomics |
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date | Thu, 14 Mar 2024 15:35:44 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/xcms_retcor.r Thu Mar 14 15:35:44 2024 +0000 @@ -0,0 +1,107 @@ +#!/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 = FALSE, quote = FALSE, sep = "\t") + +cat("\n\n") + +# ----- PROCESSING INFILE ----- +cat("\tARGUMENTS PROCESSING INFO\n") + +#saving the specific parameters +method <- args$method + +cat("\n\n") + + +# ----- ARGUMENTS PROCESSING ----- +cat("\tINFILE PROCESSING INFO\n") + +#image is an .RData file necessary to use xset variable given by previous tools +load(args$image) +args$image <- NULL +if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. This RData should have been created by an old version of XMCS 2.*") + +# Handle infiles +if (!exists("singlefile")) singlefile <- NULL +if (!exists("zipfile")) zipfile <- NULL +rawFilePath <- retrieveRawfileInTheWorkingDir(singlefile, zipfile, args) +zipfile <- rawFilePath$zipfile +singlefile <- rawFilePath$singlefile + +cat("\n\n") + + +# ----- MAIN PROCESSING INFO ----- +cat("\tMAIN PROCESSING INFO\n") + + +cat("\t\tCOMPUTE\n") + +cat("\t\t\tAlignment/Retention Time correction\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()))] + +adjustRtimeParam <- do.call(paste0(method, "Param"), args) +print(adjustRtimeParam) + +if (hasAdjustedRtime(xdata)) { + cat("WARNING: a retention time ajustment had already been applied to your data.\nThe function applyAdjustedRtime was processed to cumulate the ajustment") + cat("Replace raw retention times with adjusted retention times.\n") + xdata <- applyAdjustedRtime(xdata) +} +xdata <- adjustRtime(xdata, param = adjustRtimeParam) + +cat("\n\n") + + +# -- TIC -- +cat("\t\tDRAW GRAPHICS\n") +getPlotAdjustedRtime(xdata) + +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 = "retcor.RData") + +cat("\n\n") + + +cat("\tDONE\n")