Mercurial > repos > galaxyp > openms_siriusadapter
diff SiriusAdapter.xml @ 6:ac6f09817679 draft
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 55a2aeba8bfd8a6910630721de9857dcdfe05d3c"
author | galaxyp |
---|---|
date | Tue, 13 Oct 2020 20:11:33 +0000 |
parents | 01731de4b735 |
children | 2d655933d65f |
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--- a/SiriusAdapter.xml Thu Sep 24 12:07:35 2020 +0000 +++ b/SiriusAdapter.xml Tue Oct 13 20:11:33 2020 +0000 @@ -75,7 +75,7 @@ #end if]]></command> <configfiles> <inputs name="args_json" data_style="paths"/> - <configfile name="hardcoded_json"><![CDATA[{"executable": "\$(which sirius)", "log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile> + <configfile name="hardcoded_json"><![CDATA[{"executable": "\$(which sirius)", "log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true, "sirius": {"cores": "\${GALAXY_SLOTS:-1}"}}]]></configfile> </configfiles> <inputs> <param name="in" argument="-in" type="data" format="mzml" optional="false" label="MzML Input file" help=" select mzml data sets(s)"/> @@ -139,7 +139,6 @@ <param name="compound_timeout" argument="-sirius:compound_timeout" type="integer" optional="true" min="0" value="10" label="Time out in seconds per compound" help="To disable the timeout set the value to 0"/> <param name="tree_timeout" argument="-sirius:tree_timeout" type="integer" optional="true" min="0" value="0" label="Time out in seconds per fragmentation tree computation" help=""/> <param name="top_n_hits" argument="-sirius:top_n_hits" type="integer" optional="true" min="1" value="10" label="The number of top hits for each compound written to the CSI:FingerID output" help=""/> - <param name="cores" argument="-sirius:cores" type="integer" optional="true" min="1" value="1" label="The number of cores SIRIUS is allowed to use on the system" help=""/> <param name="auto_charge" argument="-sirius:auto_charge" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Use this option if the charge of your compounds is unknown and you do not want to assume [M+H]+ as default" help="With the auto charge option SIRIUS will not care about charges and allow arbitrary adducts for the precursor peak"/> <param name="ion_tree" argument="-sirius:ion_tree" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Print molecular formulas and node labels with the ion formula instead of the neutral formula" help=""/> <param name="no_recalibration" argument="-sirius:no_recalibration" type="boolean" truevalue="true" falsevalue="false" checked="false" label="If this option is set, SIRIUS will not recalibrate the spectrum during the analysis" help=""/> @@ -147,15 +146,15 @@ </section> <expand macro="adv_opts_macro"> <param name="converter_mode" argument="-converter_mode" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Use this flag in combination with the out_ms file to only convert the input mzML and featureXML to an .ms file" help="Without further SIRIUS processing"/> - <param name="force" argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overwrite tool specific checks" help=""/> + <param name="force" argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overrides tool-specific checks" help=""/> <param name="test" argument="-test" type="hidden" optional="true" value="False" label="Enables the test mode (needed for internal use only)" help=""> <expand macro="list_string_san"/> </param> </expand> - <param name="OPTIONAL_OUTPUTS" type="select" multiple="true" label="Optional outputs" optional="false"> - <option value="out_sirius_FLAG">out_sirius (SIRIUS uses the fragmentation spectrum with the most intense precursor peak (for each spectrum))</option> - <option value="out_fingerid_FLAG">out_fingerid (SIRIUS uses the fragmentation spectrum with the most intense precursor peak (for each spectrum))</option> - <option value="out_ms_FLAG">out_ms (SIRIUS uses the fragmentation spectrum with the most intense precursor peak (for each spectrum))</option> + <param name="OPTIONAL_OUTPUTS" type="select" optional="true" multiple="true" label="Optional outputs"> + <option value="out_sirius_FLAG">out_sirius (MzTab Output file for SiriusAdapter results)</option> + <option value="out_fingerid_FLAG">out_fingerid (MzTab output file for CSI:FingerID, if this parameter is given, SIRIUS will search for a molecular structure using CSI:FingerID after determining the sum formula)</option> + <option value="out_ms_FLAG">out_ms (Internal SIRIUS .ms format after OpenMS preprocessing)</option> <option value="ctd_out_FLAG">Output used ctd (ini) configuration file</option> </param> </inputs> @@ -183,6 +182,6 @@ <help><![CDATA[Tool for metabolite identification using single and tandem mass spectrometry -For more information, visit http://www.openms.de/documentation/UTILS_SiriusAdapter.html]]></help> +For more information, visit http://www.openms.de/doxygen/release/2.6.0/html/UTILS_SiriusAdapter.html]]></help> <expand macro="references"/> </tool>