Mercurial > repos > lecorguille > xcms_group
view xcms.r @ 6:982d690f4e8c draft
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 960f403303e1691bdd6137c46895feb333b36a82
author | lecorguille |
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date | Mon, 04 Jul 2016 08:46:02 -0400 |
parents | 2db1d1d0f131 |
children | 2c1d7df89cf6 |
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#!/usr/bin/env Rscript # xcms.r version="2.2.0" #Authors ABIMS TEAM #BPC Addition from Y.guitton # ----- LOG FILE ----- log_file=file("log.txt", open = "wt") sink(log_file) sink(log_file, type = "output") # ----- PACKAGE ----- cat("\tPACKAGE INFO\n") #pkgs=c("xcms","batch") pkgs=c("parallel","BiocGenerics", "Biobase", "Rcpp", "mzR", "xcms","snow","batch") for(pkg in pkgs) { suppressPackageStartupMessages( stopifnot( library(pkg, quietly=TRUE, logical.return=TRUE, character.only=TRUE))) cat(pkg,"\t",as.character(packageVersion(pkg)),"\n",sep="") } source_local <- function(fname){ argv <- commandArgs(trailingOnly = FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep="/")) } cat("\n\n"); # ----- ARGUMENTS ----- cat("\tARGUMENTS INFO\n") listArguments = parseCommandArgs(evaluate=FALSE) #interpretation of arguments given in command line as an R list of objects write.table(as.matrix(listArguments), col.names=F, quote=F, sep='\t') cat("\n\n"); # ----- ARGUMENTS PROCESSING ----- cat("\tINFILE PROCESSING INFO\n") #image is an .RData file necessary to use xset variable given by previous tools if (!is.null(listArguments[["image"]])){ load(listArguments[["image"]]); listArguments[["image"]]=NULL } #Import the different functions source_local("lib.r") cat("\n\n") #Import the different functions # ----- PROCESSING INFILE ----- cat("\tARGUMENTS PROCESSING INFO\n") # Save arguments to generate a report if (!exists("listOFlistArguments")) listOFlistArguments=list() listOFlistArguments[[paste(format(Sys.time(), "%y%m%d-%H:%M:%S_"),listArguments[["xfunction"]],sep="")]] = listArguments #saving the commun parameters thefunction = listArguments[["xfunction"]]; listArguments[["xfunction"]]=NULL #delete from the list of arguments xsetRdataOutput = paste(thefunction,"RData",sep=".") if (!is.null(listArguments[["xsetRdataOutput"]])){ xsetRdataOutput = listArguments[["xsetRdataOutput"]]; listArguments[["xsetRdataOutput"]]=NULL } rplotspdf = "Rplots.pdf" if (!is.null(listArguments[["rplotspdf"]])){ rplotspdf = listArguments[["rplotspdf"]]; listArguments[["rplotspdf"]]=NULL } sampleMetadataOutput = "sampleMetadata.tsv" if (!is.null(listArguments[["sampleMetadataOutput"]])){ sampleMetadataOutput = listArguments[["sampleMetadataOutput"]]; listArguments[["sampleMetadataOutput"]]=NULL } if (thefunction %in% c("xcmsSet","retcor")) { ticspdf = listArguments[["ticspdf"]]; listArguments[["ticspdf"]]=NULL bicspdf = listArguments[["bicspdf"]]; listArguments[["bicspdf"]]=NULL } #necessary to unzip .zip file uploaded to Galaxy #thanks to .zip file it's possible to upload many file as the same time conserving the tree hierarchy of directories if (!is.null(listArguments[["zipfile"]])){ zipfile= listArguments[["zipfile"]]; listArguments[["zipfile"]]=NULL } if (!is.null(listArguments[["library"]])){ directory=listArguments[["library"]]; listArguments[["library"]]=NULL if(!file.exists(directory)){ error_message=paste("Cannot access the directory:",directory,". Please verify if the directory exists or not.") print(error_message) stop(error_message) } } # We unzip automatically the chromatograms from the zip files. if (thefunction %in% c("xcmsSet","retcor","fillPeaks")) { if(exists("zipfile") && (zipfile!="")) { if(!file.exists(zipfile)){ error_message=paste("Cannot access the Zip file:",zipfile,". Please, contact your administrator ... if you have one!") print(error_message) stop(error_message) } #list all file in the zip file #zip_files=unzip(zipfile,list=T)[,"Name"] #unzip suppressWarnings(unzip(zipfile, unzip="unzip")) #get the directory name filesInZip=unzip(zipfile, list=T); directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1]))); directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir] directory = "." if (length(directories) == 1) directory = directories cat("files_root_directory\t",directory,"\n") # md5sumList=list("origin"=getMd5sum(directory)) # Check and fix if there are non ASCII characters. If so, they will be removed from the *mzXML mzML files. # Remove because can create issue with some clean files #@TODO: fix me #if (deleteXmlBadCharacters(directory)) { # md5sumList=list("removalBadCharacters"=getMd5sum(directory)) #} } } #addition of the directory to the list of arguments in the first position if (thefunction == "xcmsSet") { checkXmlStructure(directory) checkFilesCompatibilityWithXcms(directory) listArguments=append(directory, listArguments) } #addition of xset object to the list of arguments in the first position if (exists("xset")){ listArguments=append(list(xset), listArguments) } cat("\n\n") # ----- MAIN PROCESSING INFO ----- cat("\tMAIN PROCESSING INFO\n") #Verification of a group step before doing the fillpeaks job. if (thefunction == "fillPeaks") { res=try(is.null(groupnames(xset))) if (class(res) == "try-error"){ error<-geterrmessage() write(error, stderr()) stop("You must always do a group step after a retcor. Otherwise it won't work for the fillpeaks step") } } #change the default display settings #dev.new(file="Rplots.pdf", width=16, height=12) pdf(file=rplotspdf, width=16, height=12) if (thefunction == "group") { par(mfrow=c(2,2)) } #else if (thefunction == "retcor") { #try to change the legend display # par(xpd=NA) # par(xpd=T, mar=par()$mar+c(0,0,0,4)) #} #execution of the function "thefunction" with the parameters given in "listArguments" xset = do.call(thefunction, listArguments) cat("\n\n") dev.off() #dev.new(file="Rplots.pdf", width=16, height=12) if (thefunction == "xcmsSet") { #transform the files absolute pathways into relative pathways xset@filepaths<-sub(paste(getwd(),"/",sep="") ,"", xset@filepaths) if(exists("zipfile") && (zipfile!="")) { #Modify the samples names (erase the path) for(i in 1:length(sampnames(xset))){ sample_name=unlist(strsplit(sampnames(xset)[i], "/")) sample_name=sample_name[length(sample_name)] sample_name= unlist(strsplit(sample_name,"[.]"))[1] sampnames(xset)[i]=sample_name } } } # -- TIC -- if (thefunction == "xcmsSet") { sampleNamesList = getSampleMetadata(xcmsSet=xset, sampleMetadataOutput=sampleMetadataOutput) getTICs(xcmsSet=xset, pdfname=ticspdf,rt="raw") getBPCs(xcmsSet=xset,rt="raw",pdfname=bicspdf) } else if (thefunction == "retcor") { getTICs(xcmsSet=xset, pdfname=ticspdf,rt="corrected") getBPCs(xcmsSet=xset,rt="corrected",pdfname=bicspdf) } cat("\n\n") # ----- EXPORT ----- cat("\tXSET OBJECT INFO\n") print(xset) #delete the parameters to avoid the passage to the next tool in .RData image #saving R data in .Rdata file to save the variables used in the present tool objects2save = c("xset","zipfile","listOFlistArguments","md5sumList","sampleNamesList") save(list=objects2save[objects2save %in% ls()], file=xsetRdataOutput) cat("\n\n") cat("\tDONE\n")