comparison lib.r @ 30:14b1c52fae62 draft

"planemo upload for repository https://github.com/workflow4metabolomics/xcms commit f1caf2a3bf23cf319a75dd12c86402555dd02617"

29:793f87231d49

mergeXData <- function(args) {
    chromTIC <- NULL
    chromBPI <- NULL
    chromTIC_adjusted <- NULL
    chromBPI_adjusted <- NULL
    for(image in args$images) {

        load(image)
        # Handle infiles
        if (!exists("singlefile")) singlefile <- NULL
        if (!exists("zipfile")) zipfile <- NULL
        rawFilePath <- getRawfilePathFromArguments(singlefile, zipfile, args)
        zipfile <- rawFilePath$zipfile
        singlefile <- rawFilePath$singlefile
        retrieveRawfileInTheWorkingDirectory(singlefile, zipfile)

        if (exists("raw_data")) xdata <- raw_data
        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.*")

        cat(sampleNamesList$sampleNamesOrigin,"\n")

getPlotChromPeakDensity <- function(xdata, param = NULL, mzdigit=4) {
    pdf(file="plotChromPeakDensity.pdf", width=16, height=12)

    par(mfrow = c(3, 1), mar = c(4, 4, 1, 0.5))

    group_colors <- brewer.pal(3, "Set1")[1:length(unique(xdata$sample_group))]
    names(group_colors) <- unique(xdata$sample_group)

    xlim <- c(min(featureDefinitions(xdata)$rtmin), max(featureDefinitions(xdata)$rtmax))
    for (i in 1:nrow(featureDefinitions(xdata))) {
        mzmin = featureDefinitions(xdata)[i,]$mzmin

getPlotAdjustedRtime <- function(xdata) {

    pdf(file="raw_vs_adjusted_rt.pdf", width=16, height=12)

    # Color by group
    group_colors <- brewer.pal(3, "Set1")[1:length(unique(xdata$sample_group))]
    if (length(group_colors) > 1) {
        names(group_colors) <- unique(xdata$sample_group)
        plotAdjustedRtime(xdata, col = group_colors[xdata$sample_group])
        legend("topright", legend=names(group_colors), col=group_colors, cex=0.8, lty=1)
    }

    main <- paste(type,":",adjusted,"data")

    pdf(pdfname, width=16, height=10)

    # Color by group
    group_colors <- brewer.pal(3, "Set1")[1:length(unique(xdata$sample_group))]
    if (length(group_colors) > 1) {
        names(group_colors) <- unique(xdata$sample_group)
        plot(chrom, col = group_colors[chrom$sample_group], main=main)
        legend("topright", legend=names(group_colors), col=group_colors, cex=0.8, lty=1)
    }

    # Color by sample
    plot(chrom, col = rainbow(length(xdata@phenoData@data$sample_name)), main=main)
    legend("topright", legend=xdata@phenoData@data$sample_name, col=rainbow(length(xdata@phenoData@data$sample_name)), cex=0.8, lty=1)

    dev.off()
}

    return(list("sampleNamesOrigin"=sampleNamesOrigin, "sampleNamesMakeNames"=sampleNamesMakeNames))

}


# This function check if xcms will found all the files
#@author Gildas Le Corguille [e-mail] ABiMS TEAM
checkFilesCompatibilityWithXcms <- function(directory) {
    cat("Checking files filenames compatibilities with xmcs...\n")
    # WHAT XCMS WILL FIND
    filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]","[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
    filepattern <- paste(paste("\\.", filepattern, "$", sep=""),collapse="|")
    info <- file.info(directory)
    listed <- list.files(directory[info$isdir], pattern=filepattern, recursive=TRUE, full.names=TRUE)
    files <- c(directory[!info$isdir], listed)
    files_abs <- file.path(getwd(), files)
    exists <- file.exists(files_abs)
    files[exists] <- files_abs[exists]
    files[exists] <- sub("//","/",files[exists])

    # WHAT IS ON THE FILESYSTEM
    filesystem_filepaths <- system(paste0("find \"",getwd(),"/",directory,"\" -not -name '\\.*' -not -path '*conda-env*' -type f -name \"*\""), intern=T)
    filesystem_filepaths <- filesystem_filepaths[grep(filepattern, filesystem_filepaths, perl=T)]

    # COMPARISON
    if (!is.na(table(filesystem_filepaths %in% files)["FALSE"])) {
        write("\n\nERROR: List of the files which will not be imported by xcmsSet",stderr())
        write(filesystem_filepaths[!(filesystem_filepaths %in% files)],stderr())
        stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.")
    }
}


#This function list the compatible files within the directory as xcms did
#@author Gildas Le Corguille [e-mail] ABiMS TEAM
getMSFiles <- function (directory) {
    filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]","[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
    filepattern <- paste(paste("\\.", filepattern, "$", sep=""),collapse="|")
    info <- file.info(directory)
    listed <- list.files(directory[info$isdir], pattern=filepattern,recursive=TRUE, full.names=TRUE)
    files <- c(directory[!info$isdir], listed)
    exists <- file.exists(files)
    files <- files[exists]
    return(files)
}

# This function check if XML contains special caracters. It also checks integrity and completness.
#@author Misharl Monsoor [e-mail] ABiMS TEAM
checkXmlStructure <- function (directory) {
    cat("Checking XML structure...\n")

    cmd <- paste0("IFS=$'\n'; for xml in $(find '",directory,"' -not -name '\\.*' -not -path '*conda-env*' -type f -iname '*.*ml*'); do if [ $(xmllint --nonet --noout \"$xml\" 2> /dev/null; echo $?) -gt 0 ]; then echo $xml;fi; done;")
    capture <- system(cmd, intern=TRUE)

    if (length(capture)>0){
        #message=paste("The following mzXML or mzML file is incorrect, please check these files first:",capture)
        write("\n\nERROR: The following mzXML or mzML file(s) are incorrect, please check these files first:", stderr())
        write(capture, stderr())
        stop("ERROR: xcmsSet cannot continue with incorrect mzXML or mzML files")
    }

}


# This function check if XML contain special characters
#@author Misharl Monsoor [e-mail] ABiMS TEAM
deleteXmlBadCharacters<- function (directory) {
    cat("Checking Non ASCII characters in the XML...\n")

    processed <- F
    l <- system( paste0("find '",directory, "' -not -name '\\.*' -not -path '*conda-env*' -type f -iname '*.*ml*'"), intern=TRUE)
    for (i in l){
        cmd <- paste("LC_ALL=C grep '[^ -~]' \"", i, "\"", sep="")
        capture <- suppressWarnings(system(cmd, intern=TRUE))
        if (length(capture)>0){
            cmd <- paste("perl -i -pe 's/[^[:ascii:]]//g;'",i)
            print( paste("WARNING: Non ASCII characters have been removed from the ",i,"file") )
            c <- system(cmd, intern=TRUE)
            capture <- ""
            processed <- T
        }
    }
    if (processed) cat("\n\n")
    return(processed)
}


# This function will compute MD5 checksum to check the data integrity
#@author Gildas Le Corguille [e-mail]
getMd5sum <- function (directory) {
    cat("Compute md5 checksum...\n")
    # WHAT XCMS WILL FIND
    filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]","[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
    filepattern <- paste(paste("\\.", filepattern, "$", sep=""),collapse="|")
    info <- file.info(directory)
    listed <- list.files(directory[info$isdir], pattern=filepattern, recursive=TRUE, full.names=TRUE)
    files <- c(directory[!info$isdir], listed)
    exists <- file.exists(files)
    files <- files[exists]

    library(tools)

    #cat("\n\n")

    return(as.matrix(md5sum(files)))
}


# This function get the raw file path from the arguments
#@author Gildas Le Corguille [e-mail]
getRawfilePathFromArguments <- function(singlefile, zipfile, args, prefix="") {
  if (!(prefix %in% c("","Positive","Negative","MS1","MS2"))) stop("prefix must be either '', 'Positive', 'Negative', 'MS1' or 'MS2'")

  if (!is.null(args[[paste0("zipfile",prefix)]])) zipfile <- args[[paste0("zipfile",prefix)]]

  if (!is.null(args[[paste0("singlefile_galaxyPath",prefix)]])) {
    singlefile_galaxyPaths <- args[[paste0("singlefile_galaxyPath",prefix)]]
    singlefile_sampleNames <- args[[paste0("singlefile_sampleName",prefix)]]
  }
  if (exists("singlefile_galaxyPaths")){
    singlefile_galaxyPaths <- unlist(strsplit(singlefile_galaxyPaths,"\\|"))
    singlefile_sampleNames <- unlist(strsplit(singlefile_sampleNames,"\\|"))

    singlefile <- NULL
    for (singlefile_galaxyPath_i in seq(1:length(singlefile_galaxyPaths))) {
      singlefile_galaxyPath <- singlefile_galaxyPaths[singlefile_galaxyPath_i]
      singlefile_sampleName <- singlefile_sampleNames[singlefile_galaxyPath_i]
      # In case, an url is used to import data within Galaxy
      singlefile_sampleName <- tail(unlist(strsplit(singlefile_sampleName,"/")), n=1)
      singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath
    }
  }
  return(list(zipfile=zipfile, singlefile=singlefile))
}

# This function retrieve the raw file in the working directory
#   - if zipfile: unzip the file with its directory tree
#   - if singlefiles: set symlink with the good filename
#@author Gildas Le Corguille [e-mail]
retrieveRawfileInTheWorkingDirectory <- function(singlefile, zipfile) {
    if(!is.null(singlefile) && (length("singlefile")>0)) {
        for (singlefile_sampleName in names(singlefile)) {
            singlefile_galaxyPath <- singlefile[[singlefile_sampleName]]
            if(!file.exists(singlefile_galaxyPath)){
                error_message <- paste("Cannot access the sample:",singlefile_sampleName,"located:",singlefile_galaxyPath,". Please, contact your administrator ... if you have one!")
                print(error_message); stop(error_message)
            }

            if (!suppressWarnings( try (file.link(singlefile_galaxyPath, singlefile_sampleName), silent=T)))
                file.copy(singlefile_galaxyPath, singlefile_sampleName)

        }
        directory <- "."

    }
    if(!is.null(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
        suppressWarnings(filesInZip <- unzip(zipfile, list=T))
        directories <- unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1])))

        directory <- "."
        if (length(directories) == 1) directory <- directories

        cat("files_root_directory\t",directory,"\n")

    }
    return (directory)
}


# This function retrieve a xset like object
#@author Gildas Le Corguille [e-mail]

30:14b1c52fae62

mergeXData <- function(args) {
    chromTIC <- NULL
    chromBPI <- NULL
    chromTIC_adjusted <- NULL
    chromBPI_adjusted <- NULL
    md5sumList <- NULL
    for(image in args$images) {

        load(image)
        # Handle infiles
        if (!exists("singlefile")) singlefile <- NULL
        if (!exists("zipfile")) zipfile <- NULL
        rawFilePath <- retrieveRawfileInTheWorkingDirectory(singlefile, zipfile, args)
        zipfile <- rawFilePath$zipfile
        singlefile <- rawFilePath$singlefile

        if (exists("raw_data")) xdata <- raw_data
        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.*")

        cat(sampleNamesList$sampleNamesOrigin,"\n")

getPlotChromPeakDensity <- function(xdata, param = NULL, mzdigit=4) {
    pdf(file="plotChromPeakDensity.pdf", width=16, height=12)

    par(mfrow = c(3, 1), mar = c(4, 4, 1, 0.5))

    group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
    names(group_colors) <- unique(xdata$sample_group)

    xlim <- c(min(featureDefinitions(xdata)$rtmin), max(featureDefinitions(xdata)$rtmax))
    for (i in 1:nrow(featureDefinitions(xdata))) {
        mzmin = featureDefinitions(xdata)[i,]$mzmin

getPlotAdjustedRtime <- function(xdata) {

    pdf(file="raw_vs_adjusted_rt.pdf", width=16, height=12)

    # Color by group
    group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
    if (length(group_colors) > 1) {
        names(group_colors) <- unique(xdata$sample_group)
        plotAdjustedRtime(xdata, col = group_colors[xdata$sample_group])
        legend("topright", legend=names(group_colors), col=group_colors, cex=0.8, lty=1)
    }

    main <- paste(type,":",adjusted,"data")

    pdf(pdfname, width=16, height=10)

    # Color by group
    group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1")
    if (length(group_colors) > 1) {
        names(group_colors) <- unique(xdata$sample_group)
        plot(chrom, col = group_colors[as.factor(chrom$sample_group)], main=main, peakType = "none")
        legend("topright", legend=names(group_colors), col=group_colors, cex=0.8, lty=1)
    }

    # Color by sample
    plot(chrom, col = rainbow(length(xdata@phenoData@data$sample_name)), main=main, peakType = "none")
    legend("topright", legend=xdata@phenoData@data$sample_name, col=rainbow(length(xdata@phenoData@data$sample_name)), cex=0.8, lty=1)

    dev.off()
}

    return(list("sampleNamesOrigin"=sampleNamesOrigin, "sampleNamesMakeNames"=sampleNamesMakeNames))

}


# This function will compute MD5 checksum to check the data integrity
#@author Gildas Le Corguille [e-mail]
getMd5sum <- function (files) {
    cat("Compute md5 checksum...\n")
    library(tools)
    return(as.matrix(md5sum(files)))
}

# This function retrieve the raw file in the working directory
#   - if zipfile: unzip the file with its directory tree
#   - if singlefiles: set symlink with the good filename
#@author Gildas Le Corguille [e-mail]
retrieveRawfileInTheWorkingDirectory <- function(singlefile, zipfile, args, prefix="") {

    if (!(prefix %in% c("","Positive","Negative","MS1","MS2"))) stop("prefix must be either '', 'Positive', 'Negative', 'MS1' or 'MS2'")

    # single - if the file are passed in the command arguments -> refresh singlefile
    if (!is.null(args[[paste0("singlefile_galaxyPath",prefix)]])) {
      singlefile_galaxyPaths <- unlist(strsplit(args[[paste0("singlefile_galaxyPath",prefix)]],"\\|"))
      singlefile_sampleNames <- unlist(strsplit(args[[paste0("singlefile_sampleName",prefix)]],"\\|"))

      singlefile <- NULL
      for (singlefile_galaxyPath_i in seq(1:length(singlefile_galaxyPaths))) {
        singlefile_galaxyPath <- singlefile_galaxyPaths[singlefile_galaxyPath_i]
        singlefile_sampleName <- singlefile_sampleNames[singlefile_galaxyPath_i]
        # In case, an url is used to import data within Galaxy
        singlefile_sampleName <- tail(unlist(strsplit(singlefile_sampleName,"/")), n=1)
        singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath
      }
    }
    # zipfile - if the file are passed in the command arguments -> refresh zipfile
    if (!is.null(args[[paste0("zipfile",prefix)]]))
      zipfile <- args[[paste0("zipfile",prefix)]]

    # single
    if(!is.null(singlefile) && (length("singlefile")>0)) {
        files <- vector()
        for (singlefile_sampleName in names(singlefile)) {
            singlefile_galaxyPath <- singlefile[[singlefile_sampleName]]
            if(!file.exists(singlefile_galaxyPath)){
                error_message <- paste("Cannot access the sample:",singlefile_sampleName,"located:",singlefile_galaxyPath,". Please, contact your administrator ... if you have one!")
                print(error_message); stop(error_message)
            }

            if (!suppressWarnings( try (file.link(singlefile_galaxyPath, singlefile_sampleName), silent=T)))
                file.copy(singlefile_galaxyPath, singlefile_sampleName)
            files <- c(files, singlefile_sampleName)
        }
    }
    # zipfile
    if(!is.null(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)
        }
        suppressWarnings(unzip(zipfile, unzip="unzip"))

        #get the directory name
        suppressWarnings(filesInZip <- unzip(zipfile, list=T))
        directories <- unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1])))

        directory <- "."
        if (length(directories) == 1) directory <- directories

        cat("files_root_directory\t",directory,"\n")

        filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]","[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]")
        filepattern <- paste(paste("\\.", filepattern, "$", sep=""),collapse="|")
        info <- file.info(directory)
        listed <- list.files(directory[info$isdir], pattern=filepattern,recursive=TRUE, full.names=TRUE)
        files <- c(directory[!info$isdir], listed)
        exists <- file.exists(files)
        files <- files[exists]

    }
    return(list(zipfile=zipfile, singlefile=singlefile, files=files))

}


# This function retrieve a xset like object
#@author Gildas Le Corguille [e-mail]