Mercurial > repos > lecorguille > ipo
changeset 0:ac5f2936575b draft
planemo upload commit 131562ad89c33a2f87754936ce3c8fe6899484c0
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README.rst Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,14 @@ + +Changelog/News +-------------- + +**Version X.X.X - XX/XX/XXXX** + +- NEW: + +Test Status +----------- + +Planemo test using conda: failed on the faahKO_reduce.zip + +Planemo shed_test : unbuild
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipo4retgroup.r Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,158 @@ +#!/usr/bin/env Rscript +#Authors Gildas Le Corguille and Yann Guitton + + +# ----- LOG FILE ----- +log_file=file("log.txt", open = "wt") +sink(log_file) +sink(log_file, type = "output") + + +# ----- PACKAGE ----- +options(bitmapType='cairo') +cat("\tPACKAGE INFO\n") +#pkgs=c("xcms","batch") +pkgs=c("parallel","BiocGenerics", "Biobase", "Rcpp", "mzR", "xcms","rsm","igraph","CAMERA","IPO","snow","batch") +for(pkg in pkgs) { + suppressWarnings( 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") + + +parametersOutput = "parametersOutput.tsv" +if (!is.null(listArguments[["parametersOutput"]])){ + parametersOutput = listArguments[["parametersOutput"]]; listArguments[["parametersOutput"]]=NULL +} + +samplebyclass = 2 +if (!is.null(listArguments[["samplebyclass"]])){ + samplebyclass = listArguments[["samplebyclass"]]; listArguments[["samplebyclass"]]=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[["singlefile_galaxyPath"]])){ + singlefile_galaxyPath = unlist(strsplit(listArguments[["singlefile_galaxyPath"]],",")); listArguments[["singlefile_galaxyPath"]]=NULL + singlefile_sampleName = unlist(strsplit(listArguments[["singlefile_sampleName"]],",")); listArguments[["singlefile_sampleName"]]=NULL +} + +# single file case +#@TODO: need to be refactoring +if(exists("singlefile_galaxyPath") && (singlefile_galaxyPath!="")) { + + cwd=getwd() + dir.create("raw") + setwd("raw") + + for (singlefile_galaxyPath_i in seq(1:length(singlefile_galaxyPath))) { + if(!file.exists(singlefile_galaxyPath[singlefile_galaxyPath_i])){ + error_message=paste("Cannot access the sample:",singlefile_sampleName[singlefile_galaxyPath_i],"located:",singlefile_galaxyPath[singlefile_galaxyPath_i],". Please, contact your administrator ... if you have one!") + print(error_message); stop(error_message) + } + file.symlink(singlefile_galaxyPath[singlefile_galaxyPath_i],singlefile_sampleName[singlefile_galaxyPath_i]) + } + + setwd(cwd) + + directory = "raw" + +} + +# We unzip automatically the chromatograms from the zip files. +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"] + + # Because IPO only want raw data in its working directory + dir.create("ipoworkingdir") + setwd("ipoworkingdir") + + #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") + + +} + +#addition of the directory to the list of arguments in the first position +checkXmlStructure(directory) +checkFilesCompatibilityWithXcms(directory) + +cat("\n\n") + + + + + + +# ----- MAIN PROCESSING INFO ----- +cat("\tMAIN PROCESSING INFO\n") + + +ipo4retgroup(xset, directory, parametersOutput, listArguments, samplebyclass) + + + +cat("\n\n") + + +# ----- EXPORT ----- + +cat("\tEXPORTING INFO\n") + +#save.image(file="ipo-retcor.RData") + +cat("\n\n") + + +cat("\tDONE\n")
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipo4retgroup.xml Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,364 @@ +<tool id="ipo4retgroup" name="IPO for group and retcor" version="0.0.1"> + + <description>IPO optimization process for xcms.group and xcms.retcor</description> + + <macros> + <import>macros.xml</import> + + <macro name="group_density_bw_fixed"> + <param name="bw" type="integer" value="30" label="Bandwidth" help="[bw] bandwidth (standard deviation or half width at half maximum) of gaussian smoothing kernel to apply to the peak density chromatogram" /> + </macro> + + <macro name="group_density_mzwid_fixed"> + <param name="mzwid" type="float" value="0.25" label="Width of overlapping m/z slices" help="[mzwid] to use for creating peak density chromatograms and grouping peaks across samples " /> + </macro> + </macros> + + <expand macro="requirements"/> + <expand macro="stdio"/> + + <command><![CDATA[ + LANG=C Rscript $__tool_directory__/ipo4retgroup.r + + image '$image' + + parametersOutput '$parametersOutput' + + samplebyclass $samplebyclass + + @COMMAND_NSLAVES@ + + ## group methods + + sleep 0.001 + #if $group.methods.method == "density": + bw "c($group.methods.section_group_density_optiomizable.conditional_parameter.bw)" + mzwid "c($group.methods.section_group_density_optiomizable.conditional_parameter.mzwid)" + + minfrac $group.methods.section_group_density_non_optimizable.minfrac + max $group.methods.section_group_density_non_optimizable.max + #end if + + ## retcor methods + + #if $retcor.methods.method == "obiwarp": + retcorMethod obiwarp + profStep $methods.section_retcor_obiwarp_non_optimizable.profStep + + #elif $retcor.methods.method == "peakgroups": + retcorMethod loess + smooth $retcor.methods.section_retcor_peakgroups_non_optimizable.smooth + extra $retcor.methods.section_retcor_peakgroups_non_optimizable.extra + missing $retcor.methods.section_retcor_peakgroups_non_optimizable.missing + span $retcor.methods.section_retcor_peakgroups_non_optimizable.span + family $retcor.methods.section_retcor_peakgroups_non_optimizable.family + plottype $retcor.methods.section_retcor_peakgroups_non_optimizable.plottype + #elif $retcor.methods.method == "none": + retcorMethod none + #end if + + @COMMAND_FILE_LOAD@ + + @COMMAND_LOG_EXIT@ + ]]></command> + + <inputs> + + <param name="image" type="data" format="rdata.xcms.raw,rdata.xcms.group,rdata.xcms.retcor,rdata" label="xset RData file" help="output file from another function xcms (xcmsSet, retcor etc.)" /> + + <param name="samplebyclass" type="integer" value="2" label="Number of samples used per class to estimate the best parameters" help="Set to 0 to use the whole dataset. To save time, reduce this number" /> + + <section name="group" title="Group Options" expanded="True"> + <conditional name="methods"> + <param name="method" type="select" label="Method to use for grouping" help="[method] See the help section below. Only the density method is available so far"> + <option value="density" selected="true">density</option> + </param> + <when value="density"> + <section name="section_group_density_optiomizable" title="Optimizable parameters" expanded="True"> + <conditional name="conditional_parameter"> + <param name="select_parameter" type="select" label="Which parameter do you want to optimize?" help="Only one paramter can be optimized at once. The other will require fixed values"> + <option value="bw">Bandwidth [bw]</option> + <option value="mzwid">Width of overlapping m/z slices [mzwid]</option> + </param> + <when value="bw"> + <param name="bw" type="text" value="22,38" label="Range for Bandwidth" help="[bw] bandwidth (standard deviation or half width at half maximum) of gaussian smoothing kernel to apply to the peak density chromatogram (ex: 22,38)"> + <validator type="regex" message="Should be this format XX,YY">[0-9]+,[0-9]+</validator> + </param> + <expand macro="group_density_mzwid_fixed" /> + </when> + <when value="mzwid"> + <param name="mzwid" type="text" value="0.015,0.035" label="Range for Width of overlapping m/z slices" help="[mzwid] to use for creating peak density chromatograms and grouping peaks across samples (ex: 0.015,0.035)" > + <validator type="regex" message="Should be one combinaison of those format: XX,YY or -XX,YY or XX.XX,YY.YY">[\-]?[0-9]+[\.]?[0-9]*,[\-]?[0-9]+[\.]?[0-9]*</validator> + </param> + <expand macro="group_density_bw_fixed" /> + </when> + </conditional> + </section> + <section name="section_group_density_non_optimizable" title="Non optimizable parameters" expanded="True"> + <param name="minfrac" type="float" value="0.5" label="Minimum fraction of samples necessary" help="[minfrac] in at least one of the sample groups for it to be a valid group" /> + <param name="max" type="integer" value="50" label="Maximum number of groups to identify in a single m/z slice" help="[max]" /> + </section> + </when> + </conditional> + </section> + + <section name="retcor" title="Retcor Options" expanded="True"> + <conditional name="methods"> + <param name="method" type="select" label="Method to use for retention time correction" help="[method] See the help section below" > + <option value="obiwarp">obiwarp</option> + <option value="peakgroups">peakgroups</option> + </param> + <when value="obiwarp"> + <section name="section_retcor_obiwarp_non_optimizable" title="Non optimizable parameters" expanded="True"> + <param name="profStep" type="text" value="0.7,1.0" label="Range for Step size (in m/z)" help="[profStep] to use for profile generation from the raw data files (ex: 1 or 0.7 1.0)" /> + </section> + </when> + <when value="peakgroups"> + <section name="section_retcor_peakgroups_non_optimizable" title="Non optimizable parameters" expanded="True"> + <param name="smooth" type="select" label="Smooth method" help="[smooth] only the 'loess’ for non-linear alignment is available so far" > + <option value="loess">loess</option> + </param> + <param name="extra" type="integer" value="1" label="Number of extra peaks to allow in retention time correction correction groups" help="[extra]" /> + <param name="missing" type="integer" value="1" label="Number of missing samples to allow in retention time correction groups" help="[missing]" /> + <param name="span" type="float" value="0.2" label="Degree of smoothing for local polynomial regression fitting" help="[span]"/> + <param name="family" type="select" label="Family" help="[family] if gaussian fitting is by least-squares with no outlier removal, and if symmetric a re descending M estimator is used with Tukey's biweight function, allowing outlier removal"> + <option value="gaussian" selected="true">gaussian</option> + <option value="symmetric">symmetric</option> + </param> + <param name="plottype" type="select" help="[plottype] if deviation plot retention time deviation points and regression fit, and if mdevden also plot peak overall peak density and retention time correction peak density"> + <option value="none" selected="true">none</option> + <option value="deviation">deviation</option> + <option value="mdevden">mdevden</option> + </param> + </section> + </when> + </conditional> + + </section> + + <expand macro="input_file_load"/> + + </inputs> + + <outputs> + <data name="parametersOutput" format="tabular" label="IPO_parameters4xcmsSet.tsv" /> + <data name="log" format="txt" label="ipo4xcmsSet.log.txt" /> + </outputs> + + <tests> + <!-- TOO LONG + <test> + <param name="image" value="faahKO.xset.RData"/> + <param name="group|methods|method" value="density"/> + <param name="group|methods|bw" value="28,32"/> + <param name="group|methods|minfrac" value="1"/> + <param name="group|methods|mzwid" value="0.15,0.35"/> + <param name="retcor|methods|method" value="peakgroups"/> + <param name="retcor|methods|smooth" value="loess"/> + <param name="retcor|methods|extra" value="1"/> + <param name="retcor|methods|missing" value="1"/> + <expand macro="test_file_load_zip"/> + <output name="parametersOutput" file="faahKO_IPO_parameters4retgroup.tsv" /> + </test>--> + + <test> + <param name="image" value="faahKO.xset.RData"/> + <section name="group"> + <conditional name="methods"> + <param name="method" value="density"/> + <section name="section_group_density_optiomizable"> + <conditional name="conditional_parameter"> + <param name="bw" value="28,32"/> + <param name="mzwid" value="0.25"/> + </conditional> + </section> + <section name="section_group_density_non_optimizable"> + <param name="minfrac" value="1"/> + </section> + </conditional> + </section> + <section name="retcor"> + <conditional name="methods"> + <param name="method" value="peakgroups"/> + <section name="section_retcor_peakgroups_non_optimizable"> + <param name="smooth" value="loess"/> + <param name="rextra" value="1"/> + <param name="missing" value="1"/> + </section> + </conditional> + </section> + <expand macro="test_file_load_zip"/> + <output name="parametersOutput" file="faahKO_IPO_parameters4retgroup_bw.tsv" /> + </test> + + <!--<test> + <param name="image" value="faahKO.xset.RData"/> + <param name="group|methods|method" value="density"/> + <param name="group|methods|bw" value="30"/> + <param name="group|methods|minfrac" value="1"/> + <param name="group|methods|mzwid" value="0.15,0.35"/> + <param name="retcor|methods|method" value="peakgroups"/> + <param name="retcor|methods|smooth" value="loess"/> + <param name="retcor|methods|extra" value="1"/> + <param name="retcor|methods|missing" value="1"/> + <expand macro="test_file_load_zip"/> + <output name="parametersOutput" file="faahKO_IPO_parameters4retgroup_mzmid.tsv" /> + </test>--> + + <!--<test> + <param name="image" value="MM-xset-merge.RData"/> + <param name="group|methods|method" value="density"/> + <param name="group|methods|bw" value="22,38"/> + <param name="group|methods|minfrac" value="1"/> + <param name="group|methods|mzwid" value="0.015,0.035"/> + <param name="retcor|methods|method" value="peakgroups"/> + <param name="retcor|methods|smooth" value="loess"/> + <param name="retcor|methods|extra" value="1"/> + <param name="retcor|methods|missing" value="1"/> + <param name="file_load_conditional|file_load_select" value="yes" /> + <expand macro="test_file_load_single"/> + <output name="parametersOutput" file="MM_IPO_parameters4retgroup.tsv" /> + </test>--> + </tests> + + <help><![CDATA[ + +@HELP_AUTHORS@ + +=============== +IPO.ipo4xcmsSet +=============== + +----------- +Description +----------- + +A Tool for automated Optimization of XCMS Parameters + + +----------------- +Workflow position +----------------- + +**Upstream tools** + +========================= ================= ======= ========= +Name output file format parameter +========================= ================= ======= ========= +NA NA zip NA +========================= ================= ======= ========= + + +**Downstream tools** + ++---------------------------+----------------------+-----------------+ +| Name | Output file | Format | ++===========================+======================+=================+ +|xcms.xcmsSet | parametersOutput.tsv | Tabular | ++---------------------------+--------------------+-------------------+ + + + +----------- +Input files +----------- + ++---------------------------+------------+ +| Parameter : num + label | Format | ++===========================+============+ +| 1 : Choose your inputs | zip | ++---------------------------+------------+ + +**Choose your inputs** + +You have two methods for your inputs: + + | Zip file (recommended): You can put a zip file containing your inputs: myinputs.zip (containing all your conditions as sub-directories). + | library folder: You must specify the name of your "library" (folder) created within your space project (for example: /projet/externe/institut/login/galaxylibrary/yourlibrary). Your library must contain all your conditions as sub-directories. + +Steps for creating the zip file +------------------------------- + +**Step1: Creating your directory and hierarchize the subdirectories** + + +VERY IMPORTANT: If you zip your files under Windows, you must use the 7Zip software (http://www.7-zip.org/), otherwise your zip will not be well unzipped on the platform W4M (zip corrupted bug). + +Your zip should contain all your conditions as sub-directories. For example, two conditions (mutant and wild): +arabidopsis/wild/01.raw +arabidopsis/mutant/01.raw + +**Step2: Creating a zip file** + +Create your zip file (e.g.: arabidopsis.zip). + +**Step 3 : Uploading it to our Galaxy server** + +If your zip file is less than 2Gb, you get use the Get Data tool to upload it. + +Otherwise if your zip file is larger than 2Gb, please refer to the HOWTO on workflow4metabolomics.org (http://application.sb-roscoff.fr/download/w4m/howto/galaxy_upload_up_2Go.pdf). + +For more informations, don't hesitate to send us an email at supportATworkflow4metabolomics.org). + +Advices for converting your files for the XCMS input +---------------------------------------------------- + +We recommend you to convert your raw files to **mzXML** in centroid mode (smaller files) and the files will be compatible with the xmcs centWave method. + +**We recommend you the following parameters:** + +Use Filtering: **True** + +Use Peak Picking: **True** + +Peak Peaking -Apply to MS Levels: **All Levels (1-)** : Centroid Mode + +Use zlib: **64** + +Binary Encoding: **64** + +m/z Encoding: **64** + +Intensity Encoding: **64** + + +---------- +Parameters +---------- + +Extraction method for peaks detection +------------------------------------- + +**Matched Filter** + + | One parameter to consider is the Gaussian model peak width used for matched filtration,an integral part of the peak detection algorithm. + | For a discussion of how model peak width affects the signal to noise ratio, see Danielsson et al. (2002). + + +**cent Wave** + + | This algorithm is most suitable for high resolution LC/{TOF,OrbiTrap,FTICR}-MS data in centroid mode. + | Due to the fact that peak centroids are used, a binning step is not necessary. + | The method is capable of detecting close-by-peaks and also overlapping peaks. Some efforts are made to detect the exact peak boundaries to get precise peak integrals. + + +------------ +Output files +------------ + +IPO_parameters4xcmsSet.tsv + + | Optimal parameters for xcmsSet + + +--------------------------------------------------- + +Changelog/News +-------------- + + + + ]]></help> + + <expand macro="citation" /> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipo4xcmsSet.r Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,163 @@ +#!/usr/bin/env Rscript +#Authors Gildas Le Corguille and Yann Guitton + + +# ----- LOG FILE ----- +log_file=file("log.txt", open = "wt") +sink(log_file) +sink(log_file, type = "output") + + +# ----- PACKAGE ----- +options(bitmapType='cairo') +cat("\tPACKAGE INFO\n") +#pkgs=c("xcms","batch") +pkgs=c("parallel","BiocGenerics", "Biobase", "Rcpp", "mzR", "xcms","rsm","igraph","CAMERA","IPO","snow","batch") +for(pkg in pkgs) { + suppressWarnings( 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") + + +#Import the different functions +source_local("lib.r") + +cat("\n\n") + +#Import the different functions + +# ----- PROCESSING INFILE ----- +cat("\tARGUMENTS PROCESSING INFO\n") + +xsetRdataOutput = paste("ipo4xcmsSet","RData",sep=".") +if (!is.null(listArguments[["xsetRdataOutput"]])){ + xsetRdataOutput = listArguments[["xsetRdataOutput"]]; listArguments[["xsetRdataOutput"]]=NULL +} + +parametersOutput = "parametersOutput.tsv" +if (!is.null(listArguments[["parametersOutput"]])){ + parametersOutput = listArguments[["parametersOutput"]]; listArguments[["parametersOutput"]]=NULL +} + +samplebyclass = 2 +if (!is.null(listArguments[["samplebyclass"]])){ + samplebyclass = listArguments[["samplebyclass"]]; listArguments[["samplebyclass"]]=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[["singlefile_galaxyPath"]])){ + singlefile_galaxyPath = listArguments[["singlefile_galaxyPath"]]; listArguments[["singlefile_galaxyPath"]]=NULL + singlefile_sampleName = listArguments[["singlefile_sampleName"]]; listArguments[["singlefile_sampleName"]]=NULL +} + +# single file case +#@TODO: need to be refactoring +if(exists("singlefile_galaxyPath") && (singlefile_galaxyPath!="")) { + 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) + } + + cwd=getwd() + dir.create("raw") + setwd("raw") + file.symlink(singlefile_galaxyPath,singlefile_sampleName) + setwd(cwd) + + directory = "raw" + +} + +# We unzip automatically the chromatograms from the zip files. +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"] + + # Because IPO only want raw data in its working directory + dir.create("ipoworkingdir") + setwd("ipoworkingdir") + + #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") + + +} + +#addition of the directory to the list of arguments in the first position +checkXmlStructure(directory) +checkFilesCompatibilityWithXcms(directory) + +cat("\n\n") + + + + + + +# ----- MAIN PROCESSING INFO ----- +cat("\tMAIN PROCESSING INFO\n") + + +xset = ipo4xcmsSet(directory, parametersOutput, listArguments, samplebyclass) + + + +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") +save(list=objects2save[objects2save %in% ls()], file=xsetRdataOutput) + +cat("\n\n") + + +cat("\tDONE\n") +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipo4xcmsSet.xml Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,382 @@ +<tool id="ipo4xcmsSet" name="IPO for xcmsSet" version="0.0.3"> + + <description>IPO optimization process for xcms.xcmsSet</description> + + <macros> + <import>macros.xml</import> + + <macro name="centwave_ppm_fixed"> + <param name="ppm" type="integer" value="25" label="Max tolerated ppm m/z deviation in consecutive scans in ppm" help="[ppm]" /> + </macro> + <macro name="centwave_peakwidth_fixed"> + <param name="min_peakwidth" type="float" value="20" label="Min peak width range in seconds" optional="true" help="[min_peakwidth]" /> + <param name="max_peakwidth" type="float" value="50" label="Max peak width range in seconds" optional="true" help="[max_peakwidth]" /> + </macro> + <macro name="centwave_mzdiff_fixed"> + <param name="mzdiff" type="float" value="-0.001" label="Minimum difference in m/z for peaks with overlapping Retention Times" help="[mzdiff] Can be negative to allow overlap" /> + </macro> + + <macro name="matchedfilter_fwhm_fixed"> + <param name="fwhm" type="integer" value="30" label="Full width at half maximum of matched filtration gaussian model peak" help="[fwhm] Only used to calculate the actual sigma" /> + </macro> + <macro name="matchedfilter_mzdiff_fixed"> + <param name="mzdiff" type="float" value="0.6" label="Minimum difference in m/z for peaks with overlapping Retention Times" help="[mzdiff] By default: 0.8-step*steps " /> + </macro> + </macros> + + <expand macro="requirements"/> + <expand macro="stdio"/> + + <command><![CDATA[ + LANG=C Rscript $__tool_directory__/ipo4xcmsSet.r + + #if $input.is_of_type("mzxml") or $input.is_of_type("mzml") or $input.is_of_type("mzdata") or $input.is_of_type("netcdf"): + singlefile_galaxyPath '$input' singlefile_sampleName '$input.name' + #else + zipfile '$input' + #end if + + parametersOutput $parametersOutput + xsetRdataOutput $xsetRData + + samplebyclass $samplebyclass + + ## profmethod $profmethod + @COMMAND_NSLAVES@ + method $methods.method + #if $methods.method == "centWave": + ppm "c($methods.section_centwave_optiomizable.conditional_parameter.ppm)" + min_peakwidth "c($methods.section_centwave_optiomizable.conditional_parameter.min_peakwidth)" + max_peakwidth "c($methods.section_centwave_optiomizable.conditional_parameter.max_peakwidth)" + mzdiff "c($methods.section_centwave_optiomizable.conditional_parameter.mzdiff)" + + snthresh $methods.section_centwave_non_optiomizable.snthresh + integrate $methods.section_centwave_non_optiomizable.integrate + noise $methods.section_centwave_non_optiomizable.noise + prefilter "c($methods.section_centwave_non_optiomizable.prefilter)" + + #elif $methods.method == "matchedFilter": + fwhm "c($methods.section_matchedfilter_optiomizable.conditional_parameter.fwhm)" + mzdiff "c($methods.section_matchedfilter_optiomizable.conditional_parameter.mzdiff)" + + step $methods.section_matchedfilter_non_optimizable.step + steps $methods.section_matchedfilter_non_optimizable.steps + max $methods.section_matchedfilter_non_optimizable.max + snthresh $methods.section_matchedfilter_non_optimizable.snthresh + #end if + + @COMMAND_LOG_EXIT@ + ]]></command> + + <inputs> + + <param name="input" type="data" format="mzxml,mzml,mzdata,netcdf,no_unzip.zip,zip" label="File(s) from your history containing your chromatograms" help="Single file mode for the format: mzxml, mzml, mzdata and netcdf. Zip file mode for the format: no_unzip.zip, zip. See the help section below." /> + + <param name="samplebyclass" type="integer" value="2" label="Number of samples used per class to estimate the best parameters" help="Set to 0 to use the whole dataset. To save time, reduce this number" /> + + <conditional name="methods"> + <param name="method" type="select" label="Extraction method for peaks detection" help="[method] See the help section below"> + <option value="centWave" >centWave</option> + <option value="matchedFilter" selected="true">matchedFilter</option> + </param> + + <!-- centWave Filter options --> + <when value="centWave"> + <section name="section_centwave_optiomizable" title="Optimizable parameters" expanded="True"> + <conditional name="conditional_parameter"> + <param name="select_parameter" type="select" label="Which parameter do you want to optimize?" help="Only one paramter can be optimized at once. The other will require fixed values"> + <option value="ppm">Max tolerated ppm m/z deviation in consecutive scans in ppm [ppm]</option> + <option value="peakwidth">Min,Max peak width in seconds [peakwidth]</option> + <option value="mzdiff">Minimum difference in m/z for peaks with overlapping Retention Times [mzdiff]</option> + </param> + <when value="ppm"> + <param name="ppm" type="text" value="17,32" label="Range for Max tolerated ppm m/z deviation in consecutive scans in ppm" optional="false" help="[ppm] (ex: 25 or 17,32)"> + <validator type="regex" message="Should be this format XX,YY">[0-9]+,[0-9]+</validator> + </param> + <expand macro="centwave_peakwidth_fixed" /> + <expand macro="centwave_mzdiff_fixed" /> + </when> + <when value="peakwidth"> + <param name="min_peakwidth" type="text" value="12,18" label="Range for Min peak width range in seconds" optional="true" help="[min_peakwidth] (ex: 12,18)"> + <validator type="regex" message="Should be one combinaison of those format: XX,YY or XX.XX,YY.YY">[0-9]+[\.]?[0-9]*,[0-9]+[\.]?[0-9]*</validator> + </param> + <param name="max_peakwidth" type="text" value="35,65" label="Range for Max peak width range in seconds" optional="true" help="[max_peakwidth] (ex: 35,65)"> + <validator type="regex" message="Should be one combinaison of those format: XX,YY or XX.XX,YY.YY">[0-9]+[\.]?[0-9]*,[0-9]+[\.]?[0-9]*</validator> + </param> + <expand macro="centwave_ppm_fixed" /> + <expand macro="centwave_mzdiff_fixed" /> + </when> + <when value="mzdiff"> + <param name="mzdiff" type="text" value="-0.001,0.010" label="Range for Minimum difference in m/z for peaks with overlapping retention times" help="[mzdiff] Can be negative to allow overlap (ex: -0.001,0.010)"> + <validator type="regex" message="Should be one combinaison of those format: XX,YY or -XX,YY or XX.XX,YY.YY">[\-]?[0-9]+[\.]?[0-9]*,[\-]?[0-9]+[\.]?[0-9]*</validator> + </param> + <expand macro="centwave_ppm_fixed" /> + <expand macro="centwave_peakwidth_fixed" /> + </when> + </conditional> + </section> + + <section name="section_centwave_non_optiomizable" title="Non optimizable parameters" expanded="True"> + <param name="snthresh" type="integer" value="10" label="Signal/Noise threshold" help="[snthresh] Signal to noise ratio cutoff" /> + <param name="integrate" type="select" label="Peak limits method" help="[integrate]" > + <option value="1">peak limits based on smoothed 2nd derivative (less precise)</option> + <option value="2">peak limits based on real data (more sensitive to noise)</option> + </param> + <param name="prefilter" type="text" value="3,100" label="Prefilter step for the first phase" help="[prefilter] Separate by coma k,I. Mass traces are only retained if they contain at least ‘k’ peaks with intensity >= ‘I’"/> + <param name="noise" type="integer" value="0" label="Noise filter" help="[noise] optional argument which is useful for data that was centroided without any intensity threshold, centroids with intensity smaller than ‘noise’ are omitted from ROI detection"/> + </section> + </when> + + <!-- matched Filter options --> + <when value="matchedFilter"> + <section name="section_matchedfilter_optiomizable" title="Optimizable parameters" expanded="True"> + <conditional name="conditional_parameter"> + <param name="select_parameter" type="select" label="Which parameter do you want to optimize?" help="Only one paramter can be optimized at once. The other will require fixed values"> + <option value="fwhm">Full width at half maximum of matched filtration gaussian model peak [fwhm]</option> + <option value="mzdiff">Minimum difference in m/z for peaks with overlapping Retention Times [mzdiff]</option> + </param> + <when value="fwhm"> + <param name="fwhm" type="text" value="25,35" label="Range for Full width at half maximum of matched filtration gaussian model peak" optional="true" help="[fwhm] Only used to calculate the actual sigma (ex: 25,35)"> + <validator type="regex" message="Should be this format: XX,YY">[0-9]+,[0-9]+</validator> + </param> + <expand macro="matchedfilter_mzdiff_fixed" /> + </when> + <when value="mzdiff"> + <param name="mzdiff" type="text" value="0.4,0.7" label="Range for Minimum difference in m/z for peaks with overlapping Retention Times" help="[mzdiff] By default: 0.8-step*steps (ex: 0.4,0.7)"> + <validator type="regex" message="Should be one combinaison of those format: XX,YY or -XX,YY or XX.XX,YY.YY">[\-]?[0-9]+[\.]?[0-9]*,[\-]?[0-9]+[\.]?[0-9]*</validator> + </param> + <expand macro="matchedfilter_fwhm_fixed" /> + </when> + </conditional> + </section> + + <section name="section_matchedfilter_non_optimizable" title="Non optimizable parameters" expanded="True"> + <param name="step" type="float" value="0.1" label="Step size to use for profile generation" help="[step] The peak detection algorithm creates extracted ion base peak chromatograms (EIBPC) on a fixed step size" /> + <param name="steps" type="integer" value="2" label="Number of steps to merge prior to filtration" help="[steps] The peak identification algorithm combines a given number of EIBPCs prior to filtration and peak detection, as defined by the steps argument" /> + <param name="max" type="integer" value="5" label="Maximum number of peaks per extracted ion chromatogram" help="[max]" /> + <param name="snthresh" type="integer" value="10" label="Signal to noise ratio cutoff" help="[snthresh]" /> + </section> + </when> + </conditional> + + + </inputs> + + <outputs> + <data name="xsetRData" format="rdata.xcms.raw" label="xset.RData" /> + <data name="parametersOutput" format="tabular" label="IPO_parameters4xcmsSet.tsv" /> + <data name="log" format="txt" label="ipo4xcmsSet.log.txt" /> + </outputs> + + <tests> + <test> + <param name="input" value="MM14.mzML" ftype="mzxml" /> + <param name="samplebyclass" value="0" /> + <conditional name="methods"> + <param name="method" value="centWave" /> + <section name="section_centwave_optiomizable" > + <conditional name="conditional_parameter"> + <param name="select_parameter" value="peakwidth" /> + <param name="min_peakwidth" value="3,9.5" /> + <param name="max_peakwidth" value="10,20" /> + <param name="ppm" value="56" /> + <param name="mzdiff" value="-0.001" /> + </conditional> + </section> + </conditional> + <output name="parametersOutput" file="MM14_IPO_parameters4xcmsSet_peakwidth.tsv" /> + </test> + <test> + <param name="input" value="MM14.mzML" ftype="mzxml" /> + <param name="samplebyclass" value="0" /> + <conditional name="methods"> + <param name="method" value="centWave" /> + <section name="section_centwave_optiomizable" > + <conditional name="conditional_parameter"> + <param name="select_parameter" value="ppm" /> + <param name="ppm" value="50,60" /> + <param name="min_peakwidth" value="3.325" /> + <param name="max_peakwidth" value="11" /> + <param name="mzdiff" value="-0.001" /> + </conditional> + </section> + </conditional> + <output name="parametersOutput" file="MM14_IPO_parameters4xcmsSet_ppm.tsv" /> + </test> + <!-- Too long for Travis CI --> + <!--<test> + <param name="inputs|input" value="zip_file" /> + <param name="inputs|zip_file" value="sacuri_2files.zip" ftype="zip" /> + <param name="samplebyclass" value="1" /> + <param name="methods|method" value="centWave" /> + <param name="methods|ppm" value="25" /> + <param name="methods|min_peakwidth" value="20,30" /> + <param name="methods|max_peakwidth" value="45,55" /> + <output name="parametersOutput" file="sacuri_2files_centWave_IPO_parameters4xcmsSet.tsv" /> + </test>--> + <!-- Too long for Travis CI --> + <!--<test> + <param name="inputs|input" value="zip_file" /> + <param name="inputs|zip_file" value="sacuri_2files.zip" ftype="zip" /> + <param name="samplebyclass" value="1" /> + <param name="methods|method" value="matchedFilter" /> + <param name="methods|step" value="0.05,0.15" /> + <param name="methods|fwhm" value="25,35" /> + <output name="parametersOutput" file="sacuri_2files_matchedFilter_IPO_parameters4xcmsSet.tsv" /> + </test>--> + <!--Failed: + Error in resultIncreased(history) : + No isotopes have been detected, peak picking not optimizable by IPO!--> + <!--<test> + <param name="inputs|input" value="zip_file" /> + <param name="inputs|zip_file" value="faahKO_reduce.zip" ftype="zip" /> + <param name="methods|method" value="centWave" /> + <param name="methods|ppm" value="25" /> + <param name="methods|min_peakwidth" value="15,25" /> + <param name="methods|min_peakwidth" value="20,30" /> + <param name="methods|max_peakwidth" value="45,55" /> + <output name="parametersOutput" file="faahKO_IPO_parameters4xcmsSet.tsv" /> + </test>--> + </tests> + + <help><![CDATA[ + +@HELP_AUTHORS@ + +=============== +IPO.ipo4xcmsSet +=============== + +----------- +Description +----------- + +A Tool for automated Optimization of XCMS Parameters + + +----------------- +Workflow position +----------------- + +**Upstream tools** + +========================= ================= ======= ========= +Name output file format parameter +========================= ================= ======= ========= +NA NA zip NA +========================= ================= ======= ========= + + +**Downstream tools** + ++---------------------------+----------------------+-----------------+ +| Name | Output file | Format | ++===========================+======================+=================+ +|xcms.xcmsSet | parametersOutput.tsv | Tabular | ++---------------------------+--------------------+-------------------+ + + + +----------- +Input files +----------- + ++---------------------------+------------+ +| Parameter : num + label | Format | ++===========================+============+ +| 1 : Choose your inputs | zip | ++---------------------------+------------+ + +**Choose your inputs** + +You have two methods for your inputs: + + | Zip file (recommended): You can put a zip file containing your inputs: myinputs.zip (containing all your conditions as sub-directories). + | library folder: You must specify the name of your "library" (folder) created within your space project (for example: /projet/externe/institut/login/galaxylibrary/yourlibrary). Your library must contain all your conditions as sub-directories. + +Steps for creating the zip file +------------------------------- + +**Step1: Creating your directory and hierarchize the subdirectories** + + +VERY IMPORTANT: If you zip your files under Windows, you must use the 7Zip software (http://www.7-zip.org/), otherwise your zip will not be well unzipped on the platform W4M (zip corrupted bug). + +Your zip should contain all your conditions as sub-directories. For example, two conditions (mutant and wild): +arabidopsis/wild/01.raw +arabidopsis/mutant/01.raw + +**Step2: Creating a zip file** + +Create your zip file (e.g.: arabidopsis.zip). + +**Step 3 : Uploading it to our Galaxy server** + +If your zip file is less than 2Gb, you get use the Get Data tool to upload it. + +Otherwise if your zip file is larger than 2Gb, please refer to the HOWTO on workflow4metabolomics.org (http://application.sb-roscoff.fr/download/w4m/howto/galaxy_upload_up_2Go.pdf). + +For more informations, don't hesitate to send us an email at supportATworkflow4metabolomics.org). + +Advices for converting your files for the XCMS input +---------------------------------------------------- + +We recommend you to convert your raw files to **mzXML** in centroid mode (smaller files) and the files will be compatible with the xmcs centWave method. + +**We recommend you the following parameters:** + +Use Filtering: **True** + +Use Peak Picking: **True** + +Peak Peaking -Apply to MS Levels: **All Levels (1-)** : Centroid Mode + +Use zlib: **64** + +Binary Encoding: **64** + +m/z Encoding: **64** + +Intensity Encoding: **64** + + +---------- +Parameters +---------- + +Extraction method for peaks detection +------------------------------------- + +**Matched Filter** + + | One parameter to consider is the Gaussian model peak width used for matched filtration,an integral part of the peak detection algorithm. + | For a discussion of how model peak width affects the signal to noise ratio, see Danielsson et al. (2002). + + +**cent Wave** + + | This algorithm is most suitable for high resolution LC/{TOF,OrbiTrap,FTICR}-MS data in centroid mode. + | Due to the fact that peak centroids are used, a binning step is not necessary. + | The method is capable of detecting close-by-peaks and also overlapping peaks. Some efforts are made to detect the exact peak boundaries to get precise peak integrals. + + +------------ +Output files +------------ + +IPO_parameters4xcmsSet.tsv + + | Optimal parameters for xcmsSet + + +--------------------------------------------------- + +Changelog/News +-------------- + + + + ]]></help> + + <expand macro="citation" /> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/lib.r Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,120 @@ +## +## This function launch IPO functions to get the best parameters for xcmsSet +## A sample among the whole dataset is used to save time +## +ipo4xcmsSet = function(directory, parametersOutput, listArguments, samplebyclass=4) { + setwd(directory) + + files = list.files(".", recursive=T) # "KO/ko15.CDF" "KO/ko16.CDF" "WT/wt15.CDF" "WT/wt16.CDF" + files_classes = basename(dirname(files)) # "KO", "KO", "WT", "WT" + + mzmlfile = files + if (samplebyclass > 0) { + #random selection of N files for IPO in each class + classes<-unique(basename(dirname(files))) + mzmlfile = NULL + for (class_i in classes){ + files_class_i = files[files_classes==class_i] + if (samplebyclass > length(files_class_i)) { + mzmlfile = c(mzmlfile, files_class_i) + } else { + mzmlfile = c(mzmlfile,sample(files_class_i,samplebyclass)) + } + } + } + #@TODO: else, must we keep the RData to been use directly by group? + + cat("\t\tSamples used:\n") + print(mzmlfile) + + peakpickingParameters = getDefaultXcmsSetStartingParams(listArguments[["method"]]) #get default parameters of IPO + + # filter listArguments to only get releavant parameters and complete with those that are not declared + peakpickingParametersUser = c(listArguments[names(listArguments) %in% names(peakpickingParameters)], peakpickingParameters[!(names(peakpickingParameters) %in% names(listArguments))]) + peakpickingParametersUser$verbose.columns = TRUE + + #peakpickingParametersUser$profparam <- list(step=0.005) #not yet used by IPO have to think of it for futur improvement + resultPeakpicking = optimizeXcmsSet(mzmlfile, peakpickingParametersUser, nSlaves=peakpickingParametersUser$nSlaves, subdir="../IPO_results") #some images generated by IPO + + # export + resultPeakpicking_best_settings_parameters = resultPeakpicking$best_settings$parameters[!(names(resultPeakpicking$best_settings$parameters) %in% c("nSlaves","verbose.columns"))] + write.table(t(as.data.frame(resultPeakpicking_best_settings_parameters)), file=parametersOutput, sep="\t", row.names=T, col.names=F, quote=F) #can be read by user + + return (resultPeakpicking$best_settings$xset) +} + +## +## This function launch IPO functions to get the best parameters for group and retcor +## +ipo4retgroup = function(xset, directory, parametersOutput, listArguments, samplebyclass=4) { + setwd(directory) + + files = list.files(".", recursive=T) # "KO/ko15.CDF" "KO/ko16.CDF" "WT/wt15.CDF" "WT/wt16.CDF" + files_classes = basename(dirname(files)) # "KO", "KO", "WT", "WT" + + retcorGroupParameters = getDefaultRetGroupStartingParams(listArguments[["retcorMethod"]]) #get default parameters of IPO + print(retcorGroupParameters) + # filter listArguments to only get releavant parameters and complete with those that are not declared + retcorGroupParametersUser = c(listArguments[names(listArguments) %in% names(retcorGroupParameters)], retcorGroupParameters[!(names(retcorGroupParameters) %in% names(listArguments))]) + print("retcorGroupParametersUser") + print(retcorGroupParametersUser) + resultRetcorGroup = optimizeRetGroup(xset, retcorGroupParametersUser, nSlaves=listArguments[["nSlaves"]], subdir="../IPO_results") #some images generated by IPO + + # export + resultRetcorGroup_best_settings_parameters = resultRetcorGroup$best_settings + write.table(t(as.data.frame(resultRetcorGroup_best_settings_parameters)), file=parametersOutput, sep="\t", row.names=T, col.names=F, quote=F) #can be read by user +} + + + + +## +## This function check if xcms will found all the files +## +#@author Gildas Le Corguille lecorguille@sb-roscoff.fr ABiMS TEAM +checkFilesCompatibilityWithXcms <- function(directory) { + cat("Checking files filenames compatibilities with xmcs...\n") + # WHAT XCMS WILL FIND + filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]","[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]") + filepattern <- paste(paste("\\.", filepattern, "$", 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(paste("find $PWD/",directory," -not -name '\\.*' -not -path '*conda-env*' -type f -name \"*\"", sep=""), intern=T) + filesystem_filepaths=filesystem_filepaths[grep(filepattern, filesystem_filepaths, perl=T)] + + # COMPARISON + if (!is.na(table(filesystem_filepaths %in% files)["FALSE"])) { + write("\n\nERROR: List of the files which will not be imported by xcmsSet",stderr()) + write(filesystem_filepaths[!(filesystem_filepaths %in% files)],stderr()) + stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.") + + } +} + + + +## +## This function check if XML contains special caracters. It also checks integrity and completness. +## +#@author Misharl Monsoor misharl.monsoor@sb-roscoff.fr ABiMS TEAM +checkXmlStructure <- function (directory) { + cat("Checking XML structure...\n") + + cmd=paste("IFS=$'\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") + } + +}
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,103 @@ +<?xml version="1.0"?> +<macros> + <xml name="requirements"> + <requirements> + <requirement type="package" version="0.4_1">r-snow</requirement> + <requirement type="package" version="1.0.0">bioconductor-ipo</requirement> + <requirement type="package" version="1.1_4">r-batch</requirement> + </requirements> + </xml> + <xml name="stdio"> + <stdio> + <exit_code range="1" level="fatal" /> + </stdio> + </xml> + + <token name="@COMMAND_SCRIPT@"> + LANG=C Rscript $__tool_directory__/ + </token> + + <token name="@COMMAND_LOG_EXIT@"> + ; + return=\$?; + mv log.txt $log; + cat $log; + sh -c "exit \$return" + </token> + + <token name="@COMMAND_NSLAVES@"> + nSlaves \${GALAXY_SLOTS:-1} + </token> + + <!-- zipfile load for planemo test --> + + <token name="@COMMAND_FILE_LOAD@"> + #if $file_load_section.file_load_conditional.file_load_select == "yes": + #if $file_load_section.file_load_conditional.input[0].is_of_type("mzxml") or $file_load_section.file_load_conditional.input[0].is_of_type("mzml") or $file_load_section.file_load_conditional.input[0].is_of_type("mzdata") or $file_load_section.file_load_conditional.input[0].is_of_type("netcdf"): + #set singlefile_galaxyPath = ','.join( [ str( $single_file ) for $single_file in $file_load_section.file_load_conditional.input ] ) + #set singlefile_sampleName = ','.join( [ str( $single_file.name ) for $single_file in $file_load_section.file_load_conditional.input ] ) + + singlefile_galaxyPath '$singlefile_galaxyPath' singlefile_sampleName '$singlefile_sampleName' + #else + zipfile '$file_load_section.file_load_conditional.input' + #end if + #end if + </token> + + <xml name="input_file_load"> + <section name="file_load_section" title="Resubmit your raw dataset or your zip file"> + <conditional name="file_load_conditional"> + <param name="file_load_select" type="select" label="Resubmit your dataset or your zip file" help="Use only if you get a message which say that your original dataset or zip file have been deleted on the server." > + <option value="no" >no need</option> + <option value="yes" >yes</option> + </param> + <when value="no"> + </when> + <when value="yes"> + <param name="input" type="data" format="mzxml,mzml,mzdata,netcdf,no_unzip.zip,zip" multiple="true" label="File(s) from your history containing your chromatograms" help="Single file mode for the format: mzxml, mzml, mzdata and netcdf. Zip file mode for the format: no_unzip.zip, zip. See the help section below." /> + </when> + </conditional> + </section> + </xml> + + <xml name="test_file_load_zip"> + <section name="file_load_section"> + <conditional name="file_load_conditional"> + <param name="file_load_select" value="yes" /> + <param name="input" value="faahKO_reduce.zip" ftype="zip" /> + </conditional> + </section> + </xml> + + <xml name="test_file_load_single"> + <section name="file_load_section"> + <conditional name="file_load_conditional"> + <param name="file_load_select" value="yes" /> + <param name="input" value="wt15.CDF,ko16.CDF,ko15.CDF,wt16.CDF" ftype="netcdf" /> + </conditional> + </section> + </xml> + + <token name="@HELP_AUTHORS@"> +.. class:: infomark + +**Authors** Gunnar Libiseller, Michaela Dvorzak, Ulrike Kleb, Edgar Gander, Tobias Eisenberg, Frank Madeo, Steffen Neumann, Gert Trausinger, Frank Sinner, Thomas Pieber and Christoph Magnes + +.. class:: infomark + +**Galaxy integration** ABiMS TEAM - UPMC/CNRS - Station biologique de Roscoff and Yann Guitton yann.guitton@oniris-nantes.fr - part of Workflow4Metabolomics.org [W4M] + + | Contact support@workflow4metabolomics.org for any questions or concerns about the Galaxy implementation of this tool. + +--------------------------------------------------- + + </token> + + + <xml name="citation"> + <citations> + <citation type="doi">10.1186/s12859-015-0562-8</citation> + <citation type="doi">10.1093/bioinformatics/btu813</citation> + </citations> + </xml> +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/planemo_test.sh Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,11 @@ +conda create -n r-ipo --use-local r-ipo r-batch +. ~/miniconda2/bin/activate r-ipo +planemo test --install_galaxy --galaxy_branch "dev" --update_test_data + + +# -- Use of conda dependencies +planemo conda_init --conda_prefix /tmp/mc +planemo conda_install --conda_prefix /tmp/mc . +planemo test --install_galaxy --conda_prefix /tmp/mc --conda_dependency_resolution + +planemo test --conda_auto_init --conda_auto_install --conda_dependency_resolution --conda_prefix /tmp/mc --galaxy_branch dev > planemo.out 2>&1
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/repository_dependencies.xml Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,4 @@ +<?xml version="1.0"?> +<repositories> + <repository changeset_revision="7800ba9a4c1e" name="no_unzip_datatype" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" /> +</repositories>
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MM14_IPO_parameters4xcmsSet_peakwidth.tsv Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,11 @@ +min_peakwidth 3.325 +max_peakwidth 11 +prefilter 3 +ppm 56 +mzdiff -0.001 +snthresh 10 +integrate 1 +noise 0 +value_of_prefilter 100 +mzCenterFun wMean +fitgauss FALSE
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MM14_IPO_parameters4xcmsSet_ppm.tsv Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,11 @@ +ppm 60 +prefilter 3 +min_peakwidth 3.325 +max_peakwidth 11 +mzdiff -0.001 +snthresh 10 +integrate 1 +noise 0 +value_of_prefilter 100 +mzCenterFun wMean +fitgauss FALSE
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MM_IPO_parameters4retgroup.tsv Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,1 @@ +""
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/faahKO_IPO_parameters4retgroup.tsv Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,13 @@ +bw 5.959782 +mzwid 1e-04 +span 0.05650336 +minfrac 1 +retcorMethod loess +smooth loess +extra 1 +missing 1 +family gaussian +plottype none +minsamp 1 +max 50 +center 2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/faahKO_IPO_parameters4retgroup_bw.tsv Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,13 @@ +bw 4.168192 +mzwid 0.25 +minfrac 1 +max 50 +retcorMethod loess +smooth loess +extra 1 +missing 1 +span 0.2 +family gaussian +plottype none +minsamp 1 +center 2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/faahKO_IPO_parameters4retgroup_mzmid.tsv Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,13 @@ +mzwid 0.03 +span 0.001 +bw 30 +minfrac 1 +retcorMethod loess +smooth loess +extra 1 +missing 1 +family gaussian +plottype none +minsamp 1 +max 50 +center 2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sacuri_2files_centWave_IPO_parameters4xcmsSet.tsv Thu Aug 03 06:00:00 2017 -0400 @@ -0,0 +1,2 @@ +"min_peakwidth" "max_peakwidth" "mzdiff" "ppm" "snthresh" "noise" "prefilter" "value_of_prefilter" "mzCenterFun" "integrate" "fitgauss" +7.5 42.5 0.01715 25 10 0 3 100 "wMean" 1 FALSE