Mercurial > repos > lecorguille > ipo
changeset 1:508ab373b524 draft
planemo upload commit 2c68962f28b58980db71ac15b6a3e75bbcf7885b-dirty
| author | lecorguille |
|---|---|
| date | Mon, 25 Jul 2016 09:49:16 -0400 |
| parents | b2032600d98f |
| children | 27319c399f07 |
| files | ipo.r ipo4xcmsSet.xml lib.r planemo_test.sh repository_dependencies.xml test-data/MM14.mzML test-data/MM14_IPO_parameters4xcmsSet.tsv test-data/faahKO_IPO_parameters4xcmsSet.tsv test-data/faahKO_reduce.zip test-data/sacuri_2files_IPO_parameters4xcmsSet.tsv test-data/sacuri_2files_centWave_IPO_parameters4xcmsSet.tsv test-data/sacuri_2files_matchedFilter_IPO_parameters4xcmsSet.tsv |
| diffstat | 12 files changed, 3733 insertions(+), 29 deletions(-) [+] |
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--- a/ipo.r Tue May 24 19:49:14 2016 -0400 +++ b/ipo.r Mon Jul 25 09:49:16 2016 -0400 @@ -64,13 +64,28 @@ zipfile= listArguments[["zipfile"]]; listArguments[["zipfile"]]=NULL } -if (!is.null(listArguments[["library"]])){ - directory=listArguments[["library"]]; listArguments[["library"]]=NULL - if(!file.exists(directory)){ - error_message=paste("Cannot access the directory:",directory,". Please verify if the directory exists or not.") - print(error_message) - stop(error_message) - } + +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. @@ -86,10 +101,10 @@ #unzip - suppressWarnings(unzip(zipfile, unzip="unzip")) + suppressWarnings(unzip(zipfile, unzip="unzip", exdir="exdir")) #get the directory name - filesInZip=unzip(zipfile, list=T); + filesInZip=unzip(zipfile, list=T, exdir="exdir"); directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1]))); directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir] directory = "."
--- a/ipo4xcmsSet.xml Tue May 24 19:49:14 2016 -0400 +++ b/ipo4xcmsSet.xml Mon Jul 25 09:49:16 2016 -0400 @@ -14,6 +14,8 @@ #if $inputs.input == "zip_file": zipfile $inputs.zip_file + #elif $inputs.input == "single_file": + singlefile_galaxyPath $inputs.single_file singlefile_sampleName $inputs.single_file.name #end if parametersOutput $parametersOutput @@ -39,10 +41,14 @@ <conditional name="inputs"> <param name="input" type="select" label="Choose your inputs method" > <option value="zip_file" selected="true">Zip file from your history containing your chromatograms</option> + <option value="single_file">mzXML file from your history</option> </param> <when value="zip_file"> <param name="zip_file" type="data" format="no_unzip.zip,zip" label="Zip file" /> - </when> + </when> + <when value="single_file"> + <param name="single_file" type="data" format="mzxml" label="Single file" /> + </when> </conditional> <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" /> @@ -55,12 +61,12 @@ <!-- centWave Filter options --> <when value="centWave"> - <param name="ppm" type="integer" value="25" label="Max tolerated ppm m/z deviation in consecutive scans in ppm" help="[ppm]" optional="false" /> + <param name="ppm" type="text" value="5,25" label="Max tolerated ppm m/z deviation in consecutive scans in ppm" help="[ppm]" optional="false" /> <param name="min_peakwidth" type="text" value="15,25" label="Min peak width range in seconds" help="[peakwidth]" optional="true" /> <param name="max_peakwidth" type="text" value="45,55" label="Max peak width range in seconds" help="[peakwidth]" optional="true" /> </when> - <!-- matched Filter options --> + <!-- matched Filter options --> <when value="matchedFilter"> <param name="step" type="float" value="0.01" 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" optional="true" /> <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" optional="true" /> @@ -77,23 +83,37 @@ <tests> <test> + <param name="inputs|input" value="single_file" /> + <param name="inputs|single_file" value="MM14.mzML" ftype="mzxml" /> + <param name="methods|method" value="centWave" /> + <param name="methods|ppm" value="56" /> + <param name="methods|min_peakwidth" value="3,9.5" /> + <param name="methods|max_peakwidth" value="10,20" /> + <output name="parametersOutput" file="MM14_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="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="faahKO_IPO_parameters4xcmsSet.tsv" /> - </test> - <test> + <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="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_IPO_parameters4xcmsSet.tsv" /> - </test> + <param name="samplebyclass" value="1" /> + <param name="methods|method" value="matchedFilter" /> + <param name="methods|step" value="0.01" /> + <param name="methods|fwhm" value="4" /> + <output name="parametersOutput" file="sacuri_2files_matchedFilter_IPO_parameters4xcmsSet.tsv" /> + </test>--> </tests> <help><![CDATA[
--- a/lib.r Tue May 24 19:49:14 2016 -0400 +++ b/lib.r Mon Jul 25 09:49:16 2016 -0400 @@ -1,10 +1,10 @@ - ## ## 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) + #@TODO: check the behaviour of direcory = "." ? 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"
--- a/planemo_test.sh Tue May 24 19:49:14 2016 -0400 +++ b/planemo_test.sh Mon Jul 25 09:49:16 2016 -0400 @@ -6,4 +6,4 @@ # -- 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 --galaxy_branch "dev" --update_test_data +planemo test --install_galaxy --conda_prefix /tmp/mc --conda_dependency_resolution --update_test_data
--- a/repository_dependencies.xml Tue May 24 19:49:14 2016 -0400 +++ b/repository_dependencies.xml Mon Jul 25 09:49:16 2016 -0400 @@ -1,4 +1,4 @@ <?xml version="1.0"?> <repositories> - <repository changeset_revision="5527da68412e" name="no_unzip_datatype" owner="lecorguille" toolshed="https://testtoolshed.g2.bx.psu.edu" /> + <repository changeset_revision="91815b6d07fe" name="no_unzip_datatype" owner="lecorguille" toolshed="https://testtoolshed.g2.bx.psu.edu" /> </repositories>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MM14.mzML Mon Jul 25 09:49:16 2016 -0400 @@ -0,0 +1,3667 @@ +<?xml version="1.0" encoding="ISO-8859-1"?> +<mzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0.xsd" accession="" version="1.1"> + <cvList count="2"> + <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" URI="http://psidev.cvs.sourceforge.net/*checkout*/psidev/psi/psi-ms/mzML/controlledVocabulary/psi-ms.obo"/> + <cv id="UO" fullName="Unit Ontology" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/> + </cvList> + <fileDescription> + <fileContent> + <cvParam cvRef="MS" accession="MS:1000294" name="mass spectrum" /> + </fileContent> + <sourceFileList count="1"> + <sourceFile id="sf_ru_0" name="analysis.baf" location="MM14_20uM_2-A%2c4_01_1745.d/"> + <cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="" /> + <cvParam cvRef="MS" accession="MS:1000564" name="PSI mzData file" /> + <cvParam cvRef="MS" accession="MS:1000824" name="no nativeID format" /> + </sourceFile> + </sourceFileList> + <contact> + <cvParam cvRef="MS" accession="MS:1000586" name="contact name" value="Customer, Bruker" /> + <cvParam cvRef="MS" accession="MS:1000590" name="contact organization" value="" /> + </contact> + </fileDescription> + <sampleList count="1"> + <sample id="sa_0" name="MM14_20uM"> + <cvParam cvRef="MS" accession="MS:1000004" name="sample mass" value="0" unitAccession="UO:0000021" unitName="gram" unitCvRef="UO" /> + <cvParam cvRef="MS" accession="MS:1000005" name="sample volume" value="0" unitAccession="UO:0000098" unitName="milliliter" unitCvRef="UO" /> + <cvParam cvRef="MS" accession="MS:1000006" name="sample concentration" value="0" unitAccession="UO:0000175" unitName="gram per liter" unitCvRef="UO" /> + </sample> + </sampleList> + <softwareList 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<cvParam cvRef="MS" accession="MS:1000033" name="deisotoping" /> + <cvParam cvRef="MS" accession="MS:1000747" name="completion time" value="2008-04-17+05:41" /> + </processingMethod> + <processingMethod order="0" softwareRef="so_dp_1"> + <cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" /> + <cvParam cvRef="MS" accession="MS:1000747" name="completion time" value="2010-01-05+22:44" /> + <userParam name="parameter: in" type="xsd:string" value="MM14.mzdata"/> + <userParam name="parameter: out" type="xsd:string" value="MM14.mzML"/> + </processingMethod> + </dataProcessing> + </dataProcessingList> + <run id="ru_0" defaultInstrumentConfigurationRef="ic_0" sampleRef="sa_0" defaultSourceFileRef="sf_ru_0"> + <spectrumList count="112" defaultDataProcessingRef="dp_ru_0"> + <spectrum id="spectrum=1" index="0" defaultArrayLength="1378"> + <cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" /> + <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" 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+ </binaryDataArray> + </binaryDataArrayList> + </spectrum> + </spectrumList> + </run> +</mzML> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MM14_IPO_parameters4xcmsSet.tsv Mon Jul 25 09:49:16 2016 -0400 @@ -0,0 +1,2 @@ +"min_peakwidth" "max_peakwidth" "mzdiff" "ppm" "snthresh" "noise" "prefilter" "value_of_prefilter" "mzCenterFun" "integrate" "fitgauss" "verbose.columns" "nSlaves" +5.275 13.5 0.01 56 10 0 3 100 "wMean" 1 FALSE FALSE 1
--- a/test-data/faahKO_IPO_parameters4xcmsSet.tsv Tue May 24 19:49:14 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,2 +0,0 @@ -"min_peakwidth" "max_peakwidth" "mzdiff" "ppm" "snthresh" "noise" "prefilter" "value_of_prefilter" "mzCenterFun" "integrate" "fitgauss" "verbose.columns" "nSlaves" -6.6 56.5 0.01605 25 10 0 3 100 "wMean" 1 FALSE FALSE 1
--- a/test-data/sacuri_2files_IPO_parameters4xcmsSet.tsv Tue May 24 19:49:14 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,2 +0,0 @@ -"min_peakwidth" "max_peakwidth" "mzdiff" "ppm" "snthresh" "noise" "prefilter" "value_of_prefilter" "mzCenterFun" "integrate" "fitgauss" "verbose.columns" "nSlaves" -7.5 42.5 0.01715 25 10 0 3 100 "wMean" 1 FALSE FALSE 1
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sacuri_2files_centWave_IPO_parameters4xcmsSet.tsv Mon Jul 25 09:49:16 2016 -0400 @@ -0,0 +1,2 @@ +"min_peakwidth" "max_peakwidth" "mzdiff" "ppm" "snthresh" "noise" "prefilter" "value_of_prefilter" "mzCenterFun" "integrate" "fitgauss" "verbose.columns" "nSlaves" +7.5 42.5 0.01715 25 10 0 3 100 "wMean" 1 FALSE FALSE 1