changeset 3:b0ba0287b76f draft

"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/aplcms commit 1852a90740a2e1e98f576d68164100c46daaf71a"
author recetox
date Wed, 07 Oct 2020 16:06:54 +0000
parents 3c2a4d95fe06
children 1b9140057e5a
files aplcms_macros.xml aplcms_unsupervised.xml test-data/known_table.h5 test-data/mbr_test0.mzml test-data/mbr_test1.mzml test-data/mbr_test2.mzml test-data/peaks_hybrid.h5 test-data/peaks_unsupervised.h5
diffstat 8 files changed, 80735 insertions(+), 9 deletions(-) [+]
line wrap: on
line diff
--- a/aplcms_macros.xml	Thu Sep 24 07:23:07 2020 +0000
+++ b/aplcms_macros.xml	Wed Oct 07 16:06:54 2020 +0000
@@ -3,7 +3,7 @@
 
     <xml name="requirements">
         <requirements>
-            <container type="docker">recetox/aplcms:latest</container>
+            <container type="docker">recetox/aplcms:6.6.6-recetox1</container>
         </requirements>
     </xml>
 
@@ -16,7 +16,7 @@
     </xml>
 
     <xml name="history_db">
-        <param name="known_table" type="data" format="aplcms_history.feather" label="known_table"
+        <param name="known_table" type="data" format="h5" label="known_table"
                help="A data table containing the known metabolite ions and previously found features. The table must contain these 18 columns: chemical_formula (optional), HMDB_ID (optional), KEGG_compound_ID (optional), neutral.mass (optional), ion.type (the ion form - optional), m.z (either theoretical or mean observed m/z value of previously found features), Number_profiles_processed (the total number of processed samples to build this database), Percent_found (the percentage of historically processed samples in which the feature appeared), mz_min (minimum  observed m/z value), mz_max (maximum observed m/z value), RT_mean (mean observed retention time), RT_sd (standard deviation of observed retention time), RT_min (minimum observed retention time), RT_max (maximum observed retention time), int_mean.log. (mean observed log intensity), int_sd.log. (standard deviation of observed log intensity), int_min.log. (minimum observed log intensity), int_max.log. (maximum observed log intensity)." />
         <section name="history_db" title="Known-Table settings">
             <param name="match_tol_ppm" type="integer" optional="true" min="0" label="match_tol_ppm (optional)"
--- a/aplcms_unsupervised.xml	Thu Sep 24 07:23:07 2020 +0000
+++ b/aplcms_unsupervised.xml	Wed Oct 07 16:06:54 2020 +0000
@@ -1,4 +1,4 @@
-<tool id="recetox_aplcms_unsupervised" name="apLCMS - Unsupervised" version="@TOOL_VERSION@+galaxy0">
+<tool id="recetox_aplcms_unsupervised" name="apLCMS - Unsupervised" version="@TOOL_VERSION@+galaxy1">
     <macros>
         <import>aplcms_macros.xml</import>
     </macros>
@@ -35,12 +35,7 @@
                     use_observed_range = $weak_signal_recovery.use_observed_range,
                     recover_min_count = $weak_signal_recovery.recover_min_count
                 )'
-            -e 'rhdf5::h5write(x\$final_peaks, "$peaks", "peaks")'
-            -e 'rhdf5::h5write(x\$aligned_peaks, "$peaks", "aligned_peaks")'
-            -e 'rhdf5::h5write(x\$corrected_features, "$peaks", "corrected_features")'
-            -e 'rhdf5::h5write(x\$extracted_features, "$peaks", "extracted_features")'
-            -e 'rhdf5::h5write(x\$aligned_mz_tolerance, "$peaks", "aligned_mz_tolerance")'
-            -e 'rhdf5::h5write(x\$aligned_rt_tolerance, "$peaks", "aligned_rt_tolerance")'
+            -e 'apLCMS::save_peaks_to_hdf("$peaks", x)'
     ]]></command>
 
     <expand macro="inputs">
@@ -54,6 +49,13 @@
         <data name="peaks" format="h5" />
     </outputs>
 
+    <tests>
+        <test>
+            <param name="files" value="mbr_test0.mzml,mbr_test1.mzml,mbr_test2.mzml" ftype="mzml"/>
+            <output name="peaks" file="peaks_unsupervised.h5" ftype="h5" compare="sim_size" delta="1000"/>
+        </test>
+    </tests>
+
     <help>
         This is the Unsupervised version of apLCMS which is not relying on any existing knowledge about metabolites or
         any historically detected features. For such functionality please use the Hybrid version of apLCMS.
Binary file test-data/known_table.h5 has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/mbr_test0.mzml	Wed Oct 07 16:06:54 2020 +0000
@@ -0,0 +1,26908 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/mbr_test1.mzml	Wed Oct 07 16:06:54 2020 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/mbr_test2.mzml	Wed Oct 07 16:06:54 2020 +0000
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