Mercurial > repos > lecorguille > msnbase_readmsdata

annotate msnbase_readmsdata.r @ 5:8705b9de3e6c draft

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planemo upload for repository https://github.com/workflow4metabolomics/xcms commit e131bacd37bfaf2c4132fd214c81db9b8a9df513
author lecorguille
date Mon, 17 Sep 2018 08:42:17 -0400
parents fa17ee3bc9ce
children 3d8a68b45153
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1 #!/usr/bin/env Rscript
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3 # ----- LOG FILE -----
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4 log_file <- file("log.txt", open="wt")
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5 sink(log_file)
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6 sink(log_file, type = "output")
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9 # ----- PACKAGE -----
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10 cat("\tSESSION INFO\n")
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12 #Import the different functions
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13 source_local <- function(fname){ argv <- commandArgs(trailingOnly=FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep="/")) }
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14 source_local("lib.r")
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15 source_local("lib-xcms3.x.x.r")
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17 pkgs <- c("MSnbase","batch")
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18 loadAndDisplayPackages(pkgs)
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19 cat("\n\n");
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22 # ----- ARGUMENTS -----
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23 cat("\tARGUMENTS INFO\n")
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24 args <- parseCommandArgs(evaluate = FALSE) #interpretation of arguments given in command line as an R list of objects
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25 write.table(as.matrix(args), col.names=F, quote=F, sep='\t')
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27 cat("\n\n")
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30 # ----- PROCESSING INFILE -----
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31 cat("\tARGUMENTS PROCESSING INFO\n")
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34 cat("\n\n")
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36 # ----- INFILE PROCESSING -----
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37 cat("\tINFILE PROCESSING INFO\n")
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39 # Handle infiles
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40 if (!exists("singlefile")) singlefile <- NULL
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41 if (!exists("zipfile")) zipfile <- NULL
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42 rawFilePath <- getRawfilePathFromArguments(singlefile, zipfile, args)
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43 zipfile <- rawFilePath$zipfile
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44 singlefile <- rawFilePath$singlefile
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45 directory <- retrieveRawfileInTheWorkingDirectory(singlefile, zipfile)
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47 # Check some character issues
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48 md5sumList <- list("origin" = getMd5sum(directory))
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49 checkXmlStructure(directory)
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50 checkFilesCompatibilityWithXcms(directory)
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53 cat("\n\n")
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56 # ----- MAIN PROCESSING INFO -----
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57 cat("\tMAIN PROCESSING INFO\n")
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60 cat("\t\tCOMPUTE\n")
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62 ## Get the full path to the files
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63 files <- getMSFiles(directory)
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65 cat("\t\t\tCreate a phenodata data.frame\n")
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66 s_groups <- sapply(files, function(x) tail(unlist(strsplit(dirname(x),"/")), n=1))
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67 s_name <- tools::file_path_sans_ext(basename(files))
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68 pd <- data.frame(sample_name=s_name, sample_group=s_groups, stringsAsFactors=FALSE)
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69 print(pd)
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71 cat("\t\t\tLoad Raw Data\n")
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72 raw_data <- readMSData(files=files, pdata = new("NAnnotatedDataFrame", pd), mode="onDisk")
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74 # Transform the files absolute pathways into relative pathways
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75 raw_data@processingData@files <- sub(paste(getwd(), "/", sep="") , "", raw_data@processingData@files)
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77 # Create a sampleMetada file
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78 sampleNamesList <- getSampleMetadata(xdata=raw_data, sampleMetadataOutput="sampleMetadata.tsv")
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79
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80 cat("\t\t\tCompute and Store TIC and BPI\n")
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81 chromTIC <- chromatogram(raw_data, aggregationFun = "sum")
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82 chromBPI <- chromatogram(raw_data, aggregationFun = "max")
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83
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84 cat("\n\n")
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86 # ----- EXPORT -----
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88 cat("\tMSnExp OBJECT INFO\n")
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89 print(raw_data)
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90 cat("\t\tphenoData\n")
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91 print(raw_data@phenoData@data)
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92 cat("\n\n")
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94 #saving R data in .Rdata file to save the variables used in the present tool
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95 objects2save <- c("raw_data", "zipfile", "singlefile", "md5sumList", "sampleNamesList", "chromTIC", "chromBPI")
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96 save(list=objects2save[objects2save %in% ls()], file="readmsdata.RData")
24f7d4e5c186 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit f01148783819c37e474790dbd56619862960448a-dirty
lecorguille
parents:
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97
24f7d4e5c186 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit f01148783819c37e474790dbd56619862960448a-dirty
lecorguille
parents:
diff changeset
98
24f7d4e5c186 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit f01148783819c37e474790dbd56619862960448a-dirty
lecorguille
parents:
diff changeset
99 cat("\tDONE\n")