Mercurial > repos > workflow4metabolomics > camera_combinexsannos
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author | workflow4metabolomics |
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date | Sun, 24 Nov 2024 21:28:22 +0000 |
parents | 2443150161b4 |
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# lib.r # @author G. Le Corguille # solve an issue with batch if arguments are logical TRUE/FALSE parseCommandArgs <- function(...) { args <- batch::parseCommandArgs(...) for (key in names(args)) { if (args[key] %in% c("TRUE", "FALSE")) { args[key] <- as.logical(args[key]) } } return(args) } # @author G. Le Corguille # This function will # - load the packages # - display the sessionInfo loadAndDisplayPackages <- function(pkgs) { for (pkg in pkgs) suppressPackageStartupMessages(stopifnot(library(pkg, quietly = TRUE, logical.return = TRUE, character.only = TRUE))) sessioninfo <- sessionInfo() cat(sessioninfo$R.version$version.string, "\n") cat("Main packages:\n") for (pkg in names(sessioninfo$otherPkgs)) { cat(paste(pkg, packageVersion(pkg)), "\t") } cat("\n") cat("Other loaded packages:\n") for (pkg in names(sessioninfo$loadedOnly)) { cat(paste(pkg, packageVersion(pkg)), "\t") } cat("\n") } # This function retrieve a xset like object # @author Gildas Le Corguille lecorguille@sb-roscoff.fr getxcmsSetObject <- function(xobject) { # XCMS 1.x if (class(xobject) == "xcmsSet") { return(xobject) } # XCMS 3.x if (class(xobject) == "XCMSnExp") { # Get the legacy xcmsSet object suppressWarnings(xset <- as(xobject, "xcmsSet")) if (is.null(xset@phenoData$sample_group)) { sampclass(xset) <- "." } else { sampclass(xset) <- xset@phenoData$sample_group } if (!is.null(xset@phenoData$sample_name)) { rownames(xset@phenoData) <- xset@phenoData$sample_name } return(xset) } } # @author G. Le Corguille # The function create a pdf from the different png generated by diffreport diffreport_png2pdf <- function(filebase) { dir.create("pdf") pdfEicOutput <- paste0("pdf/", filebase, "-eic_pdf.pdf") pdfBoxOutput <- paste0("pdf/", filebase, "-box_pdf.pdf") system(paste0("gm convert ", filebase, "_eic/*.png ", pdfEicOutput)) system(paste0("gm convert ", filebase, "_box/*.png ", pdfBoxOutput)) } # @author G. Le Corguille # The function create a zip archive from the different png generated by diffreport diffreport_png2zip <- function() { zip("eic.zip", dir(pattern = "_eic"), zip = Sys.which("zip")) zip("box.zip", dir(pattern = "_box"), zip = Sys.which("zip")) } # The function create a zip archive from the different tabular generated by diffreport diffreport_tabular2zip <- function() { zip("tabular.zip", dir(pattern = "tabular/*"), zip = Sys.which("zip")) } # @author G. Le Corguille # This function convert if it is required the Retention Time in minutes RTSecondToMinute <- function(variableMetadata, convertRTMinute) { if (convertRTMinute) { # converting the retention times (seconds) into minutes print("converting the retention times into minutes in the variableMetadata") variableMetadata[, "rt"] <- variableMetadata[, "rt"] / 60 variableMetadata[, "rtmin"] <- variableMetadata[, "rtmin"] / 60 variableMetadata[, "rtmax"] <- variableMetadata[, "rtmax"] / 60 } return(variableMetadata) } # @author G. Le Corguille # This function format ions identifiers formatIonIdentifiers <- function(variableMetadata, numDigitsRT = 0, numDigitsMZ = 0) { splitDeco <- strsplit(as.character(variableMetadata$name), "_") idsDeco <- sapply(splitDeco, function(x) { deco <- unlist(x)[2] if (is.na(deco)) { return("") } else { return(paste0("_", deco)) } }) namecustom <- make.unique(paste0("M", round(variableMetadata[, "mz"], numDigitsMZ), "T", round(variableMetadata[, "rt"], numDigitsRT), idsDeco)) variableMetadata <- cbind(name = variableMetadata$name, namecustom = namecustom, variableMetadata[, !(colnames(variableMetadata) %in% c("name"))]) return(variableMetadata) } # The function annotateDiffreport without the corr function which bugs annotatediff <- function(xset = xset, args = args, variableMetadataOutput = "variableMetadata.tsv") { # Resolve the bug with x11, with the function png options(bitmapType = "cairo") # Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. res <- try(is.null(xset@filled)) # ------ annot ------- args$calcCiS <- as.logical(args$calcCiS) args$calcIso <- as.logical(args$calcIso) args$calcCaS <- as.logical(args$calcCaS) # common parameters args4annotate <- list( object = xset, nSlaves = args$nSlaves, sigma = args$sigma, perfwhm = args$perfwhm, maxcharge = args$maxcharge, maxiso = args$maxiso, minfrac = args$minfrac, ppm = args$ppm, mzabs = args$mzabs, quick = args$quick, polarity = args$polarity, max_peaks = args$max_peaks, intval = args$intval ) if (args$quick == FALSE) { args4annotate <- append( args4annotate, list( graphMethod = args$graphMethod, cor_eic_th = args$cor_eic_th, pval = args$pval, calcCiS = args$calcCiS, calcIso = args$calcIso, calcCaS = args$calcCaS ) ) # no ruleset if (!is.null(args$multiplier)) { args4annotate <- append( args4annotate, list(multiplier = args$multiplier) ) } else { # ruleset rulset <- read.table(args$rules, h = TRUE, sep = ";") if (ncol(rulset) < 4) rulset <- read.table(args$rules, h = TRUE, sep = "\t") if (ncol(rulset) < 4) rulset <- read.table(args$rules, h = TRUE, sep = ",") if (ncol(rulset) < 4) { error_message <- "Your ruleset file seems not well formatted. The column separators accepted are ; , and tabulation" print(error_message) stop(error_message) } args4annotate <- append( args4annotate, list(rules = rulset) ) } } # launch annotate xa <- do.call("annotate", args4annotate) peakList <- getPeaklist(xa, intval = args$intval) peakList <- cbind(groupnames(xa@xcmsSet), peakList) colnames(peakList)[1] <- c("name") # --- Multi condition : diffreport --- diffrepOri <- NULL if (!is.null(args$runDiffreport) && nlevels(sampclass(xset)) >= 2) { # Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. res <- try(is.null(xset@filled)) classes <- levels(sampclass(xset)) for (i in seq_len(length(classes) - 1)) { for (n in seq_len(length(classes))) { if (i + n <= length(classes)) { filebase <- paste(classes[i], class2 = classes[i + n], sep = "-vs-") diffrep <- diffreport( object = xset, class1 = classes[i], class2 = classes[i + n], filebase = filebase, eicmax = args$eicmax, eicwidth = args$eicwidth, sortpval = TRUE, value = args$value, h = args$h, w = args$w, mzdec = args$mzdec, missing = 0 ) diffrepOri <- diffrep # renamming of the column rtmed to rt to fit with camera peaklist function output colnames(diffrep)[colnames(diffrep) == "rtmed"] <- "rt" colnames(diffrep)[colnames(diffrep) == "mzmed"] <- "mz" # combines results and reorder columns diffrep <- merge(peakList, diffrep[, c("name", "fold", "tstat", "pvalue")], by.x = "name", by.y = "name", sort = FALSE) diffrep <- cbind(diffrep[, !(colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))], diffrep[, (colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))]) diffrep <- RTSecondToMinute(diffrep, args$convertRTMinute) diffrep <- formatIonIdentifiers(diffrep, numDigitsRT = args$numDigitsRT, numDigitsMZ = args$numDigitsMZ) if (args$sortpval) { diffrep <- diffrep[order(diffrep$pvalue), ] } dir.create("tabular", showWarnings = FALSE) write.table(diffrep, sep = "\t", quote = FALSE, row.names = FALSE, file = paste("tabular/", filebase, "_tsv.tabular", sep = "")) if (args$eicmax != 0) { if (args$png2 == "pdf") { diffreport_png2pdf(filebase) } if (args$png2 == "zip") { diffreport_png2zip() } } } } } if (args$tabular2 == "zip") { diffreport_tabular2zip() } } # --- variableMetadata --- variableMetadata <- peakList[, !(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] variableMetadata <- RTSecondToMinute(variableMetadata, args$convertRTMinute) variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = args$numDigitsRT, numDigitsMZ = args$numDigitsMZ) # if we have 2 conditions, we keep stat of diffrep if (!is.null(args$runDiffreport) && nlevels(sampclass(xset)) == 2) { variableMetadata <- merge(variableMetadata, diffrep[, c("name", "fold", "tstat", "pvalue")], by.x = "name", by.y = "name", sort = FALSE) if (exists("args[[\"sortpval\"]]")) { variableMetadata <- variableMetadata[order(variableMetadata$pvalue), ] } } variableMetadataOri <- variableMetadata write.table(variableMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = variableMetadataOutput) return(list("xa" = xa, "diffrep" = diffrepOri, "variableMetadata" = variableMetadataOri)) } combinexsAnnos_function <- function( xaP, xaN, diffrepP = NULL, diffrepN = NULL, pos = TRUE, tol = 2, ruleset = NULL, keep_meta = TRUE, convertRTMinute = FALSE, numDigitsMZ = 0, numDigitsRT = 0, variableMetadataOutput = "variableMetadata.tsv") { # Load the two Rdata to extract the xset objects from positive and negative mode cat("\tObject xset from positive mode\n") print(xaP) cat("\n") cat("\tObject xset from negative mode\n") print(xaN) cat("\n") cat("\n") cat("\tCombining...\n") # Convert the string to numeric for creating matrix row <- as.numeric(strsplit(ruleset, ",")[[1]][1]) column <- as.numeric(strsplit(ruleset, ",")[[1]][2]) ruleset <- cbind(row, column) # Test if the file comes from an older version tool if ((!is.null(xaP)) && (!is.null(xaN))) { # Launch the combinexsannos function from CAMERA cAnnot <- combinexsAnnos(xaP, xaN, pos = pos, tol = tol, ruleset = ruleset) } else { stop("You must relauch the CAMERA.annotate step with the lastest version.") } if (pos) { xa <- xaP mode <- "neg. Mode" } else { xa <- xaN mode <- "pos. Mode" } peakList <- getPeaklist(xa) peakList <- cbind(groupnames(xa@xcmsSet), peakList) colnames(peakList)[1] <- c("name") variableMetadata <- cbind(peakList, cAnnot[, c("isotopes", "adduct", "pcgroup", mode)]) variableMetadata <- variableMetadata[, !(colnames(variableMetadata) %in% c(sampnames(xa@xcmsSet)))] # Test if there are more than two classes (conditions) if (nlevels(sampclass(xaP@xcmsSet)) == 2 && (!is.null(diffrepN)) && (!is.null(diffrepP))) { diffrepP <- diffrepP[, c("name", "fold", "tstat", "pvalue")] colnames(diffrepP) <- paste("P.", colnames(diffrepP), sep = "") diffrepN <- diffrepN[, c("name", "fold", "tstat", "pvalue")] colnames(diffrepN) <- paste("N.", colnames(diffrepN), sep = "") variableMetadata <- merge(variableMetadata, diffrepP, by.x = "name", by.y = "P.name") variableMetadata <- merge(variableMetadata, diffrepN, by.x = "name", by.y = "N.name") } rownames(variableMetadata) <- NULL # TODO: checker colnames(variableMetadata)[1:2] = c("name", "mz/rt"); variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute) variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = numDigitsRT, numDigitsMZ = numDigitsMZ) # If the user want to keep only the metabolites which match a difference if (keep_meta) { variableMetadata <- variableMetadata[variableMetadata[, c(mode)] != "", ] } # Write the output into a tsv file write.table(variableMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = variableMetadataOutput) return(variableMetadata) } # This function get the raw file path from the arguments getRawfilePathFromArguments <- function(singlefile, zipfile, args) { if (!is.null(args$zipfile)) zipfile <- args$zipfile if (!is.null(args$zipfilePositive)) zipfile <- args$zipfilePositive if (!is.null(args$zipfileNegative)) zipfile <- args$zipfileNegative if (!is.null(args$singlefile_galaxyPath)) { singlefile_galaxyPaths <- args$singlefile_galaxyPath singlefile_sampleNames <- args$singlefile_sampleName } if (!is.null(args$singlefile_galaxyPathPositive)) { singlefile_galaxyPaths <- args$singlefile_galaxyPathPositive singlefile_sampleNames <- args$singlefile_sampleNamePositive } if (!is.null(args$singlefile_galaxyPathNegative)) { singlefile_galaxyPaths <- args$singlefile_galaxyPathNegative singlefile_sampleNames <- args$singlefile_sampleNameNegative } if (exists("singlefile_galaxyPaths")) { singlefile_galaxyPaths <- unlist(strsplit(singlefile_galaxyPaths, ",")) singlefile_sampleNames <- unlist(strsplit(singlefile_sampleNames, ",")) singlefile <- NULL for (singlefile_galaxyPath_i in seq_len(length(singlefile_galaxyPaths))) { singlefile_galaxyPath <- singlefile_galaxyPaths[singlefile_galaxyPath_i] singlefile_sampleName <- singlefile_sampleNames[singlefile_galaxyPath_i] singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath } } for (argument in c( "zipfile", "zipfilePositive", "zipfileNegative", "singlefile_galaxyPath", "singlefile_sampleName", "singlefile_galaxyPathPositive", "singlefile_sampleNamePositive", "singlefile_galaxyPathNegative", "singlefile_sampleNameNegative" )) { args[[argument]] <- NULL } return(list(zipfile = zipfile, singlefile = singlefile, args = args)) } # 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 retrieveRawfileInTheWorkingDir <- 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) } file.symlink(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) } # unzip suppressWarnings(unzip(zipfile, unzip = "unzip")) # get the directory name filesInZip <- unzip(zipfile, list = TRUE) 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") } return(directory) }