Mercurial > repos > lecorguille > xcms_plot_chromatogram

changeset 5:7c0cc7a3c3db draft

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planemo upload for repository https://github.com/workflow4metabolomics/xcms commit f0d42bca2f34c58c04b55e5990058d479c0ae639
author lecorguille
date Mon, 11 Feb 2019 05:55:07 -0500
parents caf45efb34bf
children 0290cd6b3354
files README.rst lib-xcms3.x.x.r lib.r macros_xcms.xml xcms_plot_chromatogram.r xcms_plot_chromatogram.xml
diffstat 6 files changed, 13 insertions(+), 158 deletions(-) [+]
line wrap: on
line diff
--- a/README.rst	Fri Nov 09 15:11:22 2018 -0500
+++ b/README.rst	Mon Feb 11 05:55:07 2019 -0500
@@ -1,6 +1,10 @@
 Changelog/News
 --------------
 
+**Version 3.4.3.0 - 08/02/2019**
+
+- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.3
+
 **Version 3.0.0.0 - 07/03/2018**
 
 - NEW: This new tool will plot base peak intensity chromatogram (BPI) and total ion chromatogram (TIC) from xcms experience. It will replace the one created by xcmsSet and retcor tools.
--- a/lib-xcms3.x.x.r	Fri Nov 09 15:11:22 2018 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,152 +0,0 @@
-
-
-#@TODO: remove this function as soon as we can use xcms 3.x.x from Bioconductor 3.7
-# https://github.com/sneumann/xcms/issues/250
-groupnamesW4M <- function(xdata, mzdec = 0, rtdec = 0) {
-    mzfmt <- paste("%.", mzdec, "f", sep = "")
-    rtfmt <- paste("%.", rtdec, "f", sep = "")
-
-    gnames <- paste("M", sprintf(mzfmt, featureDefinitions(xdata)[,"mzmed"]), "T",
-                    sprintf(rtfmt, featureDefinitions(xdata)[,"rtmed"]), sep = "")
-
-    if (any(dup <- duplicated(gnames)))
-        for (dupname in unique(gnames[dup])) {
-            dupidx <- which(gnames == dupname)
-            gnames[dupidx] <- paste(gnames[dupidx], seq(along = dupidx), sep = "_")
-        }
-
-    return (gnames)
-}
-
-#@TODO: remove this function as soon as we can use xcms 3.x.x from Bioconductor 3.7
-# https://github.com/sneumann/xcms/issues/247
-.concatenate_XCMSnExp <- function(...) {
-    x <- list(...)
-    if (length(x) == 0)
-        return(NULL)
-    if (length(x) == 1)
-        return(x[[1]])
-    ## Check that all are XCMSnExp objects.
-    if (!all(unlist(lapply(x, function(z) is(z, "XCMSnExp")))))
-        stop("All passed objects should be 'XCMSnExp' objects")
-    new_x <- as(.concatenate_OnDiskMSnExp(...), "XCMSnExp")
-    ## If any of the XCMSnExp has alignment results or detected features drop
-    ## them!
-    x <- lapply(x, function(z) {
-        if (hasAdjustedRtime(z)) {
-            z <- dropAdjustedRtime(z)
-            warning("Adjusted retention times found, had to drop them.")
-        }
-        if (hasFeatures(z)) {
-            z <- dropFeatureDefinitions(z)
-            warning("Feature definitions found, had to drop them.")
-        }
-        z
-    })
-    ## Combine peaks
-    fls <- lapply(x, fileNames)
-    startidx <- cumsum(lengths(fls))
-    pks <- lapply(x, chromPeaks)
-    procH <- lapply(x, processHistory)
-    for (i in 2:length(fls)) {
-        pks[[i]][, "sample"] <- pks[[i]][, "sample"] + startidx[i - 1]
-        procH[[i]] <- lapply(procH[[i]], function(z) {
-            z@fileIndex <- as.integer(z@fileIndex + startidx[i - 1])
-            z
-            })
-    }
-    pks <- do.call(rbind, pks)
-    new_x@.processHistory <- unlist(procH)
-    chromPeaks(new_x) <- pks
-    if (validObject(new_x))
-        new_x
-}
-
-#@TODO: remove this function as soon as we can use xcms 3.x.x from Bioconductor 3.7
-# https://github.com/sneumann/xcms/issues/247
-.concatenate_OnDiskMSnExp <- function(...) {
-    x <- list(...)
-    if (length(x) == 0)
-        return(NULL)
-    if (length(x) == 1)
-        return(x[[1]])
-    ## Check that all are XCMSnExp objects.
-    if (!all(unlist(lapply(x, function(z) is(z, "OnDiskMSnExp")))))
-        stop("All passed objects should be 'OnDiskMSnExp' objects")
-    ## Check processingQueue
-    procQ <- lapply(x, function(z) z@spectraProcessingQueue)
-    new_procQ <- procQ[[1]]
-    is_ok <- unlist(lapply(procQ, function(z)
-        !is.character(all.equal(new_procQ, z))
-        ))
-    if (any(!is_ok)) {
-        warning("Processing queues from the submitted objects differ! ",
-                "Dropping the processing queue.")
-        new_procQ <- list()
-    }
-    ## processingData
-    fls <- lapply(x, function(z) z@processingData@files)
-    startidx <- cumsum(lengths(fls))
-    ## featureData
-    featd <- lapply(x, fData)
-    ## Have to update the file index and the spectrum names.
-    for (i in 2:length(featd)) {
-        featd[[i]]$fileIdx <- featd[[i]]$fileIdx + startidx[i - 1]
-        rownames(featd[[i]]) <- MSnbase:::formatFileSpectrumNames(
-                                              fileIds = featd[[i]]$fileIdx,
-                                              spectrumIds = featd[[i]]$spIdx,
-                                              nSpectra = nrow(featd[[i]]),
-                                              nFiles = length(unlist(fls))
-                                          )
-    }
-    featd <- do.call(rbind, featd)
-    featd$spectrum <- 1:nrow(featd)
-    ## experimentData
-    expdata <- lapply(x, function(z) {
-        ed <- z@experimentData
-        data.frame(instrumentManufacturer = ed@instrumentManufacturer,
-                   instrumentModel = ed@instrumentModel,
-                   ionSource = ed@ionSource,
-                   analyser = ed@analyser,
-                   detectorType = ed@detectorType,
-                   stringsAsFactors = FALSE)
-    })
-    expdata <- do.call(rbind, expdata)
-    expdata <- new("MIAPE",
-                   instrumentManufacturer = expdata$instrumentManufacturer,
-                   instrumentModel = expdata$instrumentModel,
-                   ionSource = expdata$ionSource,
-                   analyser = expdata$analyser,
-                   detectorType = expdata$detectorType)
-
-    ## protocolData
-    protodata <- lapply(x, function(z) z@protocolData)
-    if (any(unlist(lapply(protodata, nrow)) > 0))
-        warning("Found non-empty protocol data, but merging protocol data is",
-                " currently not supported. Skipped.")
-    ## phenoData
-    pdata <- do.call(rbind, lapply(x, pData))
-    res <- new(
-        "OnDiskMSnExp",
-        phenoData = new("NAnnotatedDataFrame", data = pdata),
-        featureData = new("AnnotatedDataFrame", featd),
-        processingData = new("MSnProcess",
-                             processing = paste0("Concatenated [", date(), "]"),
-                             files = unlist(fls), smoothed = NA),
-        experimentData = expdata,
-        spectraProcessingQueue = new_procQ)
-    if (validObject(res))
-        res
-}
-
-#@TODO: remove this function as soon as we can use xcms 3.x.x from Bioconductor 3.7
-# https://github.com/sneumann/xcms/issues/247
-c.XCMSnExp <- function(...) {
-    .concatenate_XCMSnExp(...)
-}
-
-#@TODO: remove this function as soon as we can use xcms 3.x.x from Bioconductor 3.7
-# https://github.com/sneumann/xcms/issues/247
-c.MSnbase <- function(...) {
-    .concatenate_OnDiskMSnExp(...)
-}
--- a/lib.r	Fri Nov 09 15:11:22 2018 -0500
+++ b/lib.r	Mon Feb 11 05:55:07 2019 -0500
@@ -144,7 +144,7 @@
 
 #@author G. Le Corguille
 # Draw the plotChromPeakDensity 3 per page in a pdf file
-getPlotChromPeakDensity <- function(xdata, mzdigit=4) {
+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))
@@ -156,7 +156,7 @@
     for (i in 1:nrow(featureDefinitions(xdata))) {
         mzmin = featureDefinitions(xdata)[i,]$mzmin
         mzmax = featureDefinitions(xdata)[i,]$mzmax
-        plotChromPeakDensity(xdata, mz=c(mzmin,mzmax), col=group_colors, pch=16, xlim=xlim, main=paste(round(mzmin,mzdigit),round(mzmax,mzdigit)))
+        plotChromPeakDensity(xdata, param = param, mz=c(mzmin,mzmax), col=group_colors, pch=16, xlim=xlim, main=paste(round(mzmin,mzdigit),round(mzmax,mzdigit)))
         legend("topright", legend=names(group_colors), col=group_colors, cex=0.8, lty=1)
     }
 
@@ -189,10 +189,10 @@
 getPeaklistW4M <- function(xdata, intval="into", convertRTMinute=F, numDigitsMZ=4, numDigitsRT=0, naTOzero=T, variableMetadataOutput, dataMatrixOutput, sampleNamesList) {
     dataMatrix <- featureValues(xdata, method="medret", value=intval)
     colnames(dataMatrix) <- make.names(tools::file_path_sans_ext(colnames(dataMatrix)))
-    dataMatrix = cbind(name=groupnamesW4M(xdata), dataMatrix)
+    dataMatrix = cbind(name=groupnames(xdata), dataMatrix)
     variableMetadata <- featureDefinitions(xdata)
     colnames(variableMetadata)[1] = "mz"; colnames(variableMetadata)[4] = "rt"
-    variableMetadata = data.frame(name=groupnamesW4M(xdata), variableMetadata)
+    variableMetadata = data.frame(name=groupnames(xdata), variableMetadata)
 
     variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute)
     variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT=numDigitsRT, numDigitsMZ=numDigitsMZ)
--- a/macros_xcms.xml	Fri Nov 09 15:11:22 2018 -0500
+++ b/macros_xcms.xml	Mon Feb 11 05:55:07 2019 -0500
@@ -1,7 +1,7 @@
 <?xml version="1.0"?>
 <macros>
 
-    <token name="@WRAPPER_VERSION@">3.0.0</token>
+    <token name="@WRAPPER_VERSION@">3.4.3</token>
     <xml name="requirements">
         <requirements>
             <requirement type="package" version="@WRAPPER_VERSION@">bioconductor-xcms</requirement>
--- a/xcms_plot_chromatogram.r	Fri Nov 09 15:11:22 2018 -0500
+++ b/xcms_plot_chromatogram.r	Mon Feb 11 05:55:07 2019 -0500
@@ -7,7 +7,6 @@
 #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")
-source_local("lib-xcms3.x.x.r")
 
 pkgs <- c("xcms","batch","RColorBrewer")
 loadAndDisplayPackages(pkgs)
--- a/xcms_plot_chromatogram.xml	Fri Nov 09 15:11:22 2018 -0500
+++ b/xcms_plot_chromatogram.xml	Mon Feb 11 05:55:07 2019 -0500
@@ -103,6 +103,10 @@
 Changelog/News
 --------------
 
+**Version 3.4.3.0 - 08/02/2019**
+
+- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.3
+
 **Version 3.0.0.0 - 07/03/2018**
 
 - NEW: This new tool will plot base peak intensity chromatogram (BPI) and total ion chromatogram (TIC) from xcms experience. It will replace those created by xcmsSet and retcor tools.