changeset 4:c1231933bfd6 draft

planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d
author galaxyp
date Fri, 22 Mar 2019 08:09:07 -0400
parents 1ba687b2b748
children 8563ef53288b
files combine.xml macros.xml static/images/classification_overview.png test-data/Example_Processed.imzML test-data/QC_analyze75.pdf test-data/QC_empty_spectra.pdf test-data/QC_imzml.pdf test-data/QC_rdata.pdf test-data/features_test2.tabular test-data/features_test4.tabular test-data/features_test6.tabular test-data/features_test7.tabular test-data/test1.pdf test-data/test2.pdf test-data/test2.rdata test-data/test3.pdf test-data/test4.pdf test-data/test4.rdata test-data/test5.pdf test-data/test6.pdf test-data/test6.rdata test-data/test7.pdf test-data/test7.rdata
diffstat 23 files changed, 32701 insertions(+), 391 deletions(-) [+]
line wrap: on
line diff
--- a/combine.xml	Thu Feb 28 09:21:30 2019 -0500
+++ b/combine.xml	Fri Mar 22 08:09:07 2019 -0400
@@ -1,4 +1,4 @@
-<tool id="cardinal_combine" name="MSI combine" version="@VERSION@.2">
+<tool id="cardinal_combine" name="MSI combine" version="@VERSION@.3">
     <description>
         combine several mass spectrometry imaging datasets into one
     </description>
@@ -155,6 +155,7 @@
         coord(msidata_$i)\$y = as.integer(coord(msidata_$i)\$y + input_list[$i+1,$combine_conditional.column_y]) ## shifts y coordinates according to tabular file
         pixel_vector = append(pixel_vector, rep(paste($i+1, input_list[$i+1,$combine_conditional.column_names], sep="_"),times=ncol(msidata_$i))) ## stores file name for each pixel
         msidata_$i\$combined_sample = rep(paste($i+1, input_list[$i+1,$combine_conditional.column_names], sep="_"),times=ncol(msidata_$i))
+        ## store number of file
         pixelcoords_$i = cbind(coord(msidata_$i)[,1:2], rep($i+1,ncol(msidata_$i)))
         #silent $pixelcoords.append('pixelcoords_'+str($i))
         colnames(pixelcoords_$i)[3] = "file_number"
@@ -253,6 +254,7 @@
     msidata_combined = do.call(combine, datasetlist)
 
     msidata = msidata_combined
+
     ## save msidata as imzML file
     #if str($imzml_output) == "imzml_format":
         writeImzML(msidata, "out")
@@ -410,13 +412,13 @@
     </configfiles>
     <inputs>
         <param name="infiles" type="data" multiple="true" format="imzml,rdata,analyze75"
-            label="MSI data as imzml, analyze7.5 or Cardinal MSImageSet saved as RData"
-            help="load imzml and ibd file by uploading composite datatype imzml"/>
-        <param name="centroids" type="boolean" label="Is the input data centroided (picked)" help="Choose Yes if peak detection has already been done." truevalue="TRUE" falsevalue="FALSE"/>
+            label="MSI data"
+            help="Input file as imzML (composite upload), Analyze7.5 (composite upload) or Cardinal MSImageSet saved as RData (regular upload)"/>
+        <param name="centroids" type="boolean" label="Centroided input" help="Choose Yes if peak detection has already been done." truevalue="TRUE" falsevalue="FALSE"/>
         <conditional name="processed_cond">
-            <param name="processed_file" type="select" label="Is the input file a processed imzML file ">
-                <option value="no_processed" selected="True">not a processed imzML</option>
-                <option value="processed">processed imzML</option>
+            <param name="processed_file" type="select" label="Processed imzML file" help="Choose no if your input is an Analyze7.5 or continuous imzML file">
+                <option value="no_processed" selected="True">no</option>
+                <option value="processed">yes</option>
             </param>
             <when value="no_processed"/>
             <when value="processed">
@@ -457,8 +459,8 @@
         </conditional>
         <param name="imzml_output" type="select" display = "radio" optional = "False"
                label="Output format" help= "Choose the output format">
-                <option value="imzml_format" selected="True">imzML</option>
-                <option value="rdata_format">RData</option>
+                <option value="imzml_format">imzML</option>
+                <option value="rdata_format" selected="True" >RData</option>
         </param>
     </inputs>
     <outputs>
--- a/macros.xml	Thu Feb 28 09:21:30 2019 -0500
+++ b/macros.xml	Fri Mar 22 08:09:07 2019 -0400
@@ -99,6 +99,7 @@
             #if str($processed_cond.processed_file) == "processed":
                 msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units")
                 centroided(msidata) = $centroids
+                iData(msidata) = iData(msidata)[]
             #else
                 msidata <- readImzML('infile')
                 centroided(msidata) = $centroids
@@ -129,14 +130,16 @@
         minimumy = min(coord(msidata)[,2])
         maximumy = max(coord(msidata)[,2])
         ## Range of intensities
-        minint = round(min(spectra(msidata)[], na.rm=TRUE), digits=2)
-        maxint = round(max(spectra(msidata)[], na.rm=TRUE), digits=2)
+        minint = round(min(spectra(msidata), na.rm=TRUE), digits=2)
+        maxint = round(max(spectra(msidata), na.rm=TRUE), digits=2)
         ## Number of intensities > 0, for if conditions
-        npeaks= sum(spectra(msidata)[]>0, na.rm=TRUE)
+        npeaks= sum(spectra(msidata)>0, na.rm=TRUE)
+        ## Number of NA in spectra matrix
+        NAcount = sum(is.na(spectra(msidata)))
         ## Number of NA in spectra matrix
-        NAcount = sum(is.na(spectra(msidata)[]))
-        ## Number of NA in spectra matrix
-        infcount = sum(is.infinite(spectra(msidata)[]))
+        infcount = sum(is.infinite(spectra(msidata)))
+        ## Number of duplicated coordinates
+        dupl_coord = sum(duplicated(coord(msidata)))
 
         properties = c("Number of m/z features",
                        "Range of m/z values",
@@ -145,7 +148,8 @@
                        "Range of y coordinates",
                        "Range of intensities", 
                        "Number of NA intensities",
-                       "Number of Inf intensities")
+                       "Number of Inf intensities", 
+                       "Number of duplicated coordinates")
 
         values = c(paste0(maxfeatures), 
                    paste0(minmz, " - ", maxmz), 
@@ -154,7 +158,8 @@
                    paste0(minimumy, " - ", maximumy), 
                    paste0(minint, " - ", maxint), 
                    paste0(NAcount), 
-                   paste0(infcount))
+                   paste0(infcount), 
+                   paste0(dupl_coord))
 
         property_df = data.frame(properties, values)
     ]]></token>
@@ -229,7 +234,7 @@
     <xml name="reading_msidata">
         <param name="infile" type="data" format="imzml,rdata,analyze75"
                label="MSI data"
-                help="Input file as imzML (composite upload), or Cardinal MSImageSet saved as RData (regular upload)"/>
+                help="Input file as imzML (composite upload), Analyze7.5 (composite upload) or Cardinal MSImageSet saved as RData (regular upload)"/>
         <param name="centroids" type="boolean" label="Centroided input" help="Choose Yes if peak detection has already been done." truevalue="TRUE" falsevalue="FALSE"/>
         <conditional name="processed_cond">
             <param name="processed_file" type="select" label="Processed imzML file" help="Choose no if your input is an Analyze7.5 or continuous imzML file">
Binary file static/images/classification_overview.png has changed
--- a/test-data/Example_Processed.imzML	Thu Feb 28 09:21:30 2019 -0500
+++ b/test-data/Example_Processed.imzML	Fri Mar 22 08:09:07 2019 -0400
@@ -1,373 +1,380 @@
-<?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_idx.xsd" version="1.1">
-  <cvList count="3">
-    <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo"/>
-    <cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/>
-    <cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo"/>
-  </cvList>
-  <fileDescription>
-    <fileContent>
-      <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
-      <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value=""/>
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-      <cvParam cvRef="IMS" accession="IMS:1000031" name="processed" value=""/>
-    </fileContent>
-    <sourceFileList count="1">
-      <sourceFile id="sf1" name="Example.raw" location="C:\Users\Thorsten Schramm\Documents\Promotion\imzML\Website\files\Beispiel-Dateien\Example images\">
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-    <contact>
-      <cvParam cvRef="MS" accession="MS:1000586" name="contact name" value="Thorsten Schramm"/>
-      <cvParam cvRef="MS" accession="MS:1000590" name="contact organization" value="Institut für Anorganische und Analytische Chemie"/>
-      <cvParam cvRef="MS" accession="MS:1000587" name="contact address" value="Schubertstraße 60, Haus 16, Gießen, Germany"/>
-      <cvParam cvRef="MS" accession="MS:1000589" name="contact email" value="thorsten.schramm@anorg.chemie.uni-.giessen.de"/>
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-  <sampleList count="1">
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-  <softwareList count="2">
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Binary file test-data/QC_analyze75.pdf has changed
Binary file test-data/QC_empty_spectra.pdf has changed
Binary file test-data/QC_imzml.pdf has changed
Binary file test-data/QC_rdata.pdf has changed
--- a/test-data/features_test2.tabular	Thu Feb 28 09:21:30 2019 -0500
+++ b/test-data/features_test2.tabular	Fri Mar 22 08:09:07 2019 -0400
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--- a/test-data/features_test4.tabular	Thu Feb 28 09:21:30 2019 -0500
+++ b/test-data/features_test4.tabular	Fri Mar 22 08:09:07 2019 -0400
@@ -99,3 +99,8057 @@
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--- a/test-data/features_test6.tabular	Thu Feb 28 09:21:30 2019 -0500
+++ b/test-data/features_test6.tabular	Fri Mar 22 08:09:07 2019 -0400
@@ -19,3 +19,8137 @@
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--- a/test-data/features_test7.tabular	Thu Feb 28 09:21:30 2019 -0500
+++ b/test-data/features_test7.tabular	Fri Mar 22 08:09:07 2019 -0400
@@ -99,3 +99,8057 @@
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