Mercurial > repos > bgruening > openms
diff FeatureFinderSuperHirn.xml @ 4:6ead64a594bd draft default tip
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/openms commit 7a5239910fda9ed90cca286a38855703b40b1b56-dirty
| author | bgruening |
|---|---|
| date | Wed, 27 Jan 2016 10:06:49 -0500 |
| parents | 3d84209d3178 |
| children |
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--- a/FeatureFinderSuperHirn.xml Mon Oct 13 10:18:22 2014 -0400 +++ b/FeatureFinderSuperHirn.xml Wed Jan 27 10:06:49 2016 -0500 @@ -1,87 +1,170 @@ -<?xml version='1.0' encoding='UTF-8'?> -<tool id="FeatureFinderSuperHirn" name="FeatureFinderSuperHirn" version="1.12.0"> - <description>Finds mass spectrometric features in mass spectra.</description> - <macros> - <token name="@EXECUTABLE@">FeatureFinderSuperHirn</token> - <import>macros.xml</import> - </macros> - <expand macro="stdio"/> - <expand macro="requirements"/> - <command>FeatureFinderSuperHirn +<?xml version="1.0" encoding="UTF-8"?> + <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.--> + <!--Proposed Tool Section: [Quantitation]--> + <tool id="FeatureFinderSuperHirn" name="FeatureFinderSuperHirn" version="2.0.0"> + <description>Finds mass spectrometric features in mass spectra.</description> + <macros> + <token name="@EXECUTABLE@">FeatureFinderSuperHirn</token> + <import>macros.xml</import> + </macros> + <expand macro="references"/> + <expand macro="stdio"/> + <expand macro="requirements"/> + <command>FeatureFinderSuperHirn + +#if $param_in: + -in $param_in +#end if +#if $param_out: + -out $param_out +#end if +-threads \${GALAXY_SLOTS:-24} +#if $param_algorithm_centroiding_active: + -algorithm:centroiding:active +#end if +#if $param_algorithm_centroiding_window_width: + -algorithm:centroiding:window_width $param_algorithm_centroiding_window_width +#end if +#if $param_algorithm_centroiding_absolute_isotope_mass_precision: + -algorithm:centroiding:absolute_isotope_mass_precision $param_algorithm_centroiding_absolute_isotope_mass_precision +#end if +#if $param_algorithm_centroiding_relative_isotope_mass_precision: + -algorithm:centroiding:relative_isotope_mass_precision $param_algorithm_centroiding_relative_isotope_mass_precision +#end if +#if $param_algorithm_centroiding_minimal_peak_height: + -algorithm:centroiding:minimal_peak_height $param_algorithm_centroiding_minimal_peak_height +#end if +#if $param_algorithm_centroiding_min_ms_signal_intensity: + -algorithm:centroiding:min_ms_signal_intensity $param_algorithm_centroiding_min_ms_signal_intensity +#end if --in ${param_in} --out ${param_out} --threads \${GALAXY_SLOTS:-24} -${param_active} --algorithm:centroiding:window_width ${param_window_width} --algorithm:centroiding:absolute_isotope_mass_precision ${param_absolute_isotope_mass_precision} --algorithm:centroiding:relative_isotope_mass_precision ${param_relative_isotope_mass_precision} --algorithm:centroiding:minimal_peak_height ${param_minimal_peak_height} --algorithm:centroiding:min_ms_signal_intensity ${param_min_ms_signal_intensity} --algorithm:ms1:precursor_detection_scan_levels ${param_precursor_detection_scan_levels} --algorithm:ms1:max_inter_scan_distance ${param_max_inter_scan_distance} --algorithm:ms1:tr_resolution ${param_tr_resolution} --algorithm:ms1:intensity_threshold ${param_intensity_threshold} --algorithm:ms1:max_inter_scan_rt_distance ${param_max_inter_scan_rt_distance} --algorithm:ms1:min_nb_cluster_members ${param_min_nb_cluster_members} --algorithm:ms1:detectable_isotope_factor ${param_detectable_isotope_factor} --algorithm:ms1:intensity_cv ${param_intensity_cv} --algorithm:ms1:retention_time_tolerance ${param_retention_time_tolerance} --algorithm:ms1:mz_tolerance ${param_mz_tolerance} -${param_active} --algorithm:ms1_feature_merger:tr_resolution ${param_tr_resolution} --algorithm:ms1_feature_merger:initial_apex_tr_tolerance ${param_initial_apex_tr_tolerance} --algorithm:ms1_feature_merger:feature_merging_tr_tolerance ${param_feature_merging_tr_tolerance} --algorithm:ms1_feature_merger:intensity_variation_percentage ${param_intensity_variation_percentage} --algorithm:ms1_feature_merger:ppm_tolerance_for_mz_clustering ${param_ppm_tolerance_for_mz_clustering} --algorithm:ms1_feature_selection_options:start_elution_window ${param_start_elution_window} --algorithm:ms1_feature_selection_options:end_elution_window ${param_end_elution_window} --algorithm:ms1_feature_selection_options:mz_range_min ${param_mz_range_min} --algorithm:ms1_feature_selection_options:mz_range_max ${param_mz_range_max} --algorithm:ms1_feature_selection_options:chrg_range_min ${param_chrg_range_min} --algorithm:ms1_feature_selection_options:chrg_range_max ${param_chrg_range_max} +#if $rep_param_algorithm_ms1_precursor_detection_scan_levels: +-algorithm:ms1:precursor_detection_scan_levels + #for token in $rep_param_algorithm_ms1_precursor_detection_scan_levels: + #if " " in str(token): + "$token.param_algorithm_ms1_precursor_detection_scan_levels" + #else + $token.param_algorithm_ms1_precursor_detection_scan_levels + #end if + #end for +#end if +#if $param_algorithm_ms1_max_inter_scan_distance: + -algorithm:ms1:max_inter_scan_distance $param_algorithm_ms1_max_inter_scan_distance +#end if +#if $param_algorithm_ms1_tr_resolution: + -algorithm:ms1:tr_resolution $param_algorithm_ms1_tr_resolution +#end if +#if $param_algorithm_ms1_intensity_threshold: + -algorithm:ms1:intensity_threshold $param_algorithm_ms1_intensity_threshold +#end if +#if $param_algorithm_ms1_max_inter_scan_rt_distance: + -algorithm:ms1:max_inter_scan_rt_distance $param_algorithm_ms1_max_inter_scan_rt_distance +#end if +#if $param_algorithm_ms1_min_nb_cluster_members: + -algorithm:ms1:min_nb_cluster_members $param_algorithm_ms1_min_nb_cluster_members +#end if +#if $param_algorithm_ms1_detectable_isotope_factor: + -algorithm:ms1:detectable_isotope_factor $param_algorithm_ms1_detectable_isotope_factor +#end if +#if $param_algorithm_ms1_intensity_cv: + -algorithm:ms1:intensity_cv $param_algorithm_ms1_intensity_cv +#end if +#if $param_algorithm_ms1_retention_time_tolerance: + -algorithm:ms1:retention_time_tolerance $param_algorithm_ms1_retention_time_tolerance +#end if +#if $param_algorithm_ms1_mz_tolerance: + -algorithm:ms1:mz_tolerance $param_algorithm_ms1_mz_tolerance +#end if +#if $param_algorithm_ms1_feature_merger_active: + -algorithm:ms1_feature_merger:active +#end if +#if $param_algorithm_ms1_feature_merger_tr_resolution: + -algorithm:ms1_feature_merger:tr_resolution $param_algorithm_ms1_feature_merger_tr_resolution +#end if +#if $param_algorithm_ms1_feature_merger_initial_apex_tr_tolerance: + -algorithm:ms1_feature_merger:initial_apex_tr_tolerance $param_algorithm_ms1_feature_merger_initial_apex_tr_tolerance +#end if +#if $param_algorithm_ms1_feature_merger_feature_merging_tr_tolerance: + -algorithm:ms1_feature_merger:feature_merging_tr_tolerance $param_algorithm_ms1_feature_merger_feature_merging_tr_tolerance +#end if +#if $param_algorithm_ms1_feature_merger_intensity_variation_percentage: + -algorithm:ms1_feature_merger:intensity_variation_percentage $param_algorithm_ms1_feature_merger_intensity_variation_percentage +#end if +#if $param_algorithm_ms1_feature_merger_ppm_tolerance_for_mz_clustering: + -algorithm:ms1_feature_merger:ppm_tolerance_for_mz_clustering $param_algorithm_ms1_feature_merger_ppm_tolerance_for_mz_clustering +#end if +#if $param_algorithm_ms1_feature_selection_options_start_elution_window: + -algorithm:ms1_feature_selection_options:start_elution_window $param_algorithm_ms1_feature_selection_options_start_elution_window +#end if +#if $param_algorithm_ms1_feature_selection_options_end_elution_window: + -algorithm:ms1_feature_selection_options:end_elution_window $param_algorithm_ms1_feature_selection_options_end_elution_window +#end if +#if $param_algorithm_ms1_feature_selection_options_mz_range_min: + -algorithm:ms1_feature_selection_options:mz_range_min $param_algorithm_ms1_feature_selection_options_mz_range_min +#end if +#if $param_algorithm_ms1_feature_selection_options_mz_range_max: + -algorithm:ms1_feature_selection_options:mz_range_max $param_algorithm_ms1_feature_selection_options_mz_range_max +#end if +#if $param_algorithm_ms1_feature_selection_options_chrg_range_min: + -algorithm:ms1_feature_selection_options:chrg_range_min $param_algorithm_ms1_feature_selection_options_chrg_range_min +#end if +#if $param_algorithm_ms1_feature_selection_options_chrg_range_max: + -algorithm:ms1_feature_selection_options:chrg_range_max $param_algorithm_ms1_feature_selection_options_chrg_range_max +#end if +#if $adv_opts.adv_opts_selector=='advanced': + #if $adv_opts.param_force: + -force +#end if +#end if </command> - <inputs> - <param name="param_in" type="data" format="mzML" optional="False" label="input profile data file " help="(-in)"/> - <param name="param_active" type="boolean" truevalue="-algorithm:centroiding:active true" falsevalue="-algorithm:centroiding:active false" checked="false" optional="True" label="MS1 data centroid data" help="(-active)"/> - <param name="param_window_width" type="integer" min="1" optional="True" value="5" label="Centroid window width" help="(-window_width)"/> - <param name="param_absolute_isotope_mass_precision" type="float" min="0.0" optional="True" value="0.01" label="Absolute isotope mass precision (Da)" help="(-absolute_isotope_mass_precision)"/> - <param name="param_relative_isotope_mass_precision" type="float" min="0.0" optional="True" value="10.0" label="Relative isotope mass precision" help="(-relative_isotope_mass_precision)"/> - <param name="param_minimal_peak_height" type="float" min="0.0" optional="True" value="0.0" label="Minimal peak height" help="(-minimal_peak_height)"/> - <param name="param_min_ms_signal_intensity" type="float" min="0.0" optional="True" value="50.0" label="Minimal Centroid MS Signal Intensity" help="(-min_ms_signal_intensity)"/> - <param name="param_precursor_detection_scan_levels" type="text" size="20" value="1" label="Precursor detection scan levels" help="(-precursor_detection_scan_levels)"/> - <param name="param_max_inter_scan_distance" type="integer" min="0" optional="True" value="0" label="MS1 max inter scan distance" help="(-max_inter_scan_distance)"/> - <param name="param_tr_resolution" type="float" min="0.0" optional="True" value="0.01" label="MS1 LC retention time resolution" help="(-tr_resolution)"/> - <param name="param_intensity_threshold" type="float" min="0.0" optional="True" value="1000.0" label="FT peak detect MS1 intensity min threshold" help="(-intensity_threshold)"/> - <param name="param_max_inter_scan_rt_distance" type="float" min="0.0" optional="True" value="0.1" label="MS1 max inter scan distance" help="(-max_inter_scan_rt_distance)"/> - <param name="param_min_nb_cluster_members" type="integer" min="0" optional="True" value="4" label="FT peak detect MS1 min nb peak members" help="(-min_nb_cluster_members)"/> - <param name="param_detectable_isotope_factor" type="float" min="0.0" optional="True" value="0.05" label="Detectable isotope factor" help="(-detectable_isotope_factor)"/> - <param name="param_intensity_cv" type="float" min="0.0" optional="True" value="0.9" label="IntensityCV" help="(-intensity_cv)"/> - <param name="param_retention_time_tolerance" type="float" min="0.0" optional="True" value="0.5" label="MS1 retention time tolerance (minutes)" help="(-retention_time_tolerance)"/> - <param name="param_mz_tolerance" type="float" min="0.0" optional="True" value="0.0" label="MS1 m/z tolerance (ppm)" help="(-mz_tolerance)"/> - <param name="param_active" type="boolean" truevalue="-algorithm:ms1_feature_merger:active true" falsevalue="-algorithm:ms1_feature_merger:active false" checked="true" optional="True" label="Activation of MS1 feature merging post processing" help="(-active)"/> - <param name="param_tr_resolution" type="float" min="0.0" optional="True" value="0.01" label="MS1 LC retention time resolution" help="(-tr_resolution)"/> - <param name="param_initial_apex_tr_tolerance" type="float" min="0.0" optional="True" value="5.0" label="Initial Apex Tr tolerance" help="(-initial_apex_tr_tolerance)"/> - <param name="param_feature_merging_tr_tolerance" type="float" min="0.0" optional="True" value="1.0" label="MS1 feature Tr merging tolerance" help="(-feature_merging_tr_tolerance)"/> - <param name="param_intensity_variation_percentage" type="float" min="0.0" max="100.0" optional="True" value="25.0" label="Percentage of intensity variation between LC border peaks" help="(-intensity_variation_percentage)"/> - <param name="param_ppm_tolerance_for_mz_clustering" type="float" min="0.0" optional="True" value="10.0" label="PPM value for the m/z clustering of merging candidates" help="(-ppm_tolerance_for_mz_clustering)"/> - <param name="param_start_elution_window" type="float" min="0.0" optional="True" value="0.0" label="start elution window (minutes)" help="(-start_elution_window)"/> - <param name="param_end_elution_window" type="float" min="0.0" optional="True" value="180.0" label="end elution window (minutes)" help="(-end_elution_window)"/> - <param name="param_mz_range_min" type="float" min="0.0" optional="True" value="0.0" label="MS1 feature mz range min" help="(-mz_range_min)"/> - <param name="param_mz_range_max" type="float" min="0.0" optional="True" value="2000.0" label="MS1 feature mz range max" help="(-mz_range_max)"/> - <param name="param_chrg_range_min" type="integer" min="0" optional="True" value="1" label="MS1 feature CHRG range min" help="(-chrg_range_min)"/> - <param name="param_chrg_range_max" type="integer" min="0" optional="True" value="5" label="MS1 feature CHRG range max" help="(-chrg_range_max)"/> - </inputs> - <outputs> - <data name="param_out" label="output peak file " format="featureXML"/> - </outputs> - <help>**What it does** - -Finds mass spectrometric features in mass spectra. + <inputs> + <param format="mzml" help="(-in) " label="input profile data file" name="param_in" optional="False" type="data"/> + <param checked="false" falsevalue="" help="(-active) " label="MS1 data centroid data" name="param_algorithm_centroiding_active" optional="True" truevalue="-algorithm:centroiding:active" type="boolean"/> + <param help="(-window_width) " label="Centroid window width" min="1" name="param_algorithm_centroiding_window_width" optional="True" type="integer" value="5"/> + <param help="(-absolute_isotope_mass_precision) " label="Absolute isotope mass precision (Da)" min="0.0" name="param_algorithm_centroiding_absolute_isotope_mass_precision" optional="True" type="float" value="0.01"/> + <param help="(-relative_isotope_mass_precision) " label="Relative isotope mass precision" min="0.0" name="param_algorithm_centroiding_relative_isotope_mass_precision" optional="True" type="float" value="10.0"/> + <param help="(-minimal_peak_height) " label="Minimal peak height" min="0.0" name="param_algorithm_centroiding_minimal_peak_height" optional="True" type="float" value="0.0"/> + <param help="(-min_ms_signal_intensity) " label="Minimal Centroid MS Signal Intensity" min="0.0" name="param_algorithm_centroiding_min_ms_signal_intensity" optional="True" type="float" value="50.0"/> + <repeat max="1" min="0" name="rep_param_algorithm_ms1_precursor_detection_scan_levels" title="param_algorithm_ms1_precursor_detection_scan_levels"> + <param help="(-precursor_detection_scan_levels) " label="Precursor detection scan levels" name="param_algorithm_ms1_precursor_detection_scan_levels" size="30" type="text" value="1"> + <sanitizer> + <valid initial="string.printable"> + <remove value="'"/> + <remove value="""/> + </valid> + </sanitizer> + </param> + </repeat> + <param help="(-max_inter_scan_distance) " label="MS1 max inter scan distance" min="0" name="param_algorithm_ms1_max_inter_scan_distance" optional="True" type="integer" value="0"/> + <param help="(-tr_resolution) " label="MS1 LC retention time resolution" min="0.0" name="param_algorithm_ms1_tr_resolution" optional="True" type="float" value="0.01"/> + <param help="(-intensity_threshold) " label="FT peak detect MS1 intensity min threshold" min="0.0" name="param_algorithm_ms1_intensity_threshold" optional="True" type="float" value="1000.0"/> + <param help="(-max_inter_scan_rt_distance) " label="MS1 max inter scan distance" min="0.0" name="param_algorithm_ms1_max_inter_scan_rt_distance" optional="True" type="float" value="0.1"/> + <param help="(-min_nb_cluster_members) " label="FT peak detect MS1 min nb peak members" min="0" name="param_algorithm_ms1_min_nb_cluster_members" optional="True" type="integer" value="4"/> + <param help="(-detectable_isotope_factor) " label="Detectable isotope facto" min="0.0" name="param_algorithm_ms1_detectable_isotope_factor" optional="True" type="float" value="0.05"/> + <param help="(-intensity_cv) " label="IntensityCV" min="0.0" name="param_algorithm_ms1_intensity_cv" optional="True" type="float" value="0.9"/> + <param help="(-retention_time_tolerance) " label="MS1 retention time tolerance (minutes)" min="0.0" name="param_algorithm_ms1_retention_time_tolerance" optional="True" type="float" value="0.5"/> + <param help="(-mz_tolerance) " label="MS1 m/z tolerance (ppm)" min="0.0" name="param_algorithm_ms1_mz_tolerance" optional="True" type="float" value="0.0"/> + <param checked="true" falsevalue="" help="(-active) " label="Activation of MS1 feature merging post processing" name="param_algorithm_ms1_feature_merger_active" optional="True" truevalue="-algorithm:ms1_feature_merger:active" type="boolean"/> + <param help="(-tr_resolution) " label="MS1 LC retention time resolution" min="0.0" name="param_algorithm_ms1_feature_merger_tr_resolution" optional="True" type="float" value="0.01"/> + <param help="(-initial_apex_tr_tolerance) " label="Initial Apex Tr tolerance" min="0.0" name="param_algorithm_ms1_feature_merger_initial_apex_tr_tolerance" optional="True" type="float" value="5.0"/> + <param help="(-feature_merging_tr_tolerance) " label="MS1 feature Tr merging tolerance" min="0.0" name="param_algorithm_ms1_feature_merger_feature_merging_tr_tolerance" optional="True" type="float" value="1.0"/> + <param help="(-intensity_variation_percentage) " label="Percentage of intensity variation between LC border peaks" max="100.0" min="0.0" name="param_algorithm_ms1_feature_merger_intensity_variation_percentage" optional="True" type="float" value="25.0"/> + <param help="(-ppm_tolerance_for_mz_clustering) " label="PPM value for the m/z clustering of merging candidates" min="0.0" name="param_algorithm_ms1_feature_merger_ppm_tolerance_for_mz_clustering" optional="True" type="float" value="10.0"/> + <param help="(-start_elution_window) " label="start elution window (minutes)" min="0.0" name="param_algorithm_ms1_feature_selection_options_start_elution_window" optional="True" type="float" value="0.0"/> + <param help="(-end_elution_window) " label="end elution window (minutes)" min="0.0" name="param_algorithm_ms1_feature_selection_options_end_elution_window" optional="True" type="float" value="180.0"/> + <param help="(-mz_range_min) " label="MS1 feature mz range min" min="0.0" name="param_algorithm_ms1_feature_selection_options_mz_range_min" optional="True" type="float" value="0.0"/> + <param help="(-mz_range_max) " label="MS1 feature mz range max" min="0.0" name="param_algorithm_ms1_feature_selection_options_mz_range_max" optional="True" type="float" value="2000.0"/> + <param help="(-chrg_range_min) " label="MS1 feature CHRG range min" min="0" name="param_algorithm_ms1_feature_selection_options_chrg_range_min" optional="True" type="integer" value="1"/> + <param help="(-chrg_range_max) " label="MS1 feature CHRG range max" min="0" name="param_algorithm_ms1_feature_selection_options_chrg_range_max" optional="True" type="integer" value="5"/> + <expand macro="advanced_options"> + <param checked="false" falsevalue="" help="(-force) " label="Overwrite tool specific checks" name="param_force" optional="True" truevalue="-force" type="boolean"/> + </expand> + </inputs> + <outputs> + <data format="xml" name="param_out"/> + </outputs> + <help>Finds mass spectrometric features in mass spectra. -For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_FeatureFinderSuperHirn.html - -@REFERENCES@ -</help> -</tool> +For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_FeatureFinderSuperHirn.html</help> + </tool>
