Repository revision
14:ac6991743c11

Repository 'openms_featurefindersuperhirn'
hg clone https://toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindersuperhirn

FeatureFinderSuperHirn tool metadata
Miscellaneous
Finds mass spectrometric features in mass spectra.
FeatureFinderSuperHirn
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindersuperhirn/FeatureFinderSuperHirn/2.6+galaxy0
2.6+galaxy0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindersuperhirn/FeatureFinderSuperHirn/2.6+galaxy0 (this tool)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindersuperhirn/FeatureFinderSuperHirn/2.5+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindersuperhirn/FeatureFinderSuperHirn/2.3.0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindersuperhirn/FeatureFinderSuperHirn/2.2.0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_featurefindersuperhirn/FeatureFinderSuperHirn/2.1.0
FeatureFinderSuperHirn
Requirements (dependencies defined in the <requirements> tag set)
name version type
openms 2.6 package
openms-thirdparty 2.6 package
blast 2.9.0 package
ctdopts 1.4 package
Additional information about this tool
#def quote(s):
    #set $s = [ _ for _ in $s.split(" ") if _ != "" ]
    #set $q = False
    #for $i, $p in enumerate($s):
        #if $p == "":
            #continue
        #end if
        #if $p.startswith('"'):
            #set $q = True
        #end if
##        #if p.startswith('-'):
##            #set p = "\\" + p
##        #elif p.startswith('"-'):
##            #set p = "\\" + p[1:]
##        #end if
        #if not $q:
            #set $s[i] = '"%s"' % p
        #end if
        #if $p.endswith('"'):
            #set $q = False
        #end if
    #end for
    #return " ".join($s)
#end def
  
#def oms2gxyext(o)
    #set m={'txt': 'txt', 'tsv': 'tabular', 'bioml': 'xml', 'consensusXML': 'consensusxml', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fa': 'fasta', 'fas': 'fasta', 'fasta': 'fasta', 'FASTA': 'fasta', 'featureXML': 'featurexml', 'featurexml': 'featurexml', 'html': 'html', 'HTML': 'html', 'idXML': 'idxml', 'json': 'json', 'kroenik': 'kroenik', 'mascotXML': 'mascotxml', 'mgf': 'mgf', 'mrm': 'mrm', 'ms': 'sirius.ms', 'ms2': 'ms2', 'msp': 'msp', 'mzData': 'mzdata', 'mzid': 'mzid', 'mzML': 'mzml', 'mzml': 'mzml', 'mzq': 'mzq', 'mzTab': 'mztab', 'mzXML': 'mzxml', 'novor': 'txt', 'obo': 'obo', 'omssaXML': 'idxml', 'osw': 'osw', 'OSW': 'osw', 'params': 'txt', 'paramXML': 'paramxml', 'peplist': 'peplist', 'pep.xml': 'pepxml', 'pepXML': 'pepxml', 'png': 'png', 'PNG': 'png', 'protXML': 'protxml', 'psms': 'psms', 'pqp': 'pqp', 'qcML': 'qcml', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqMass': 'sqmass', 'tandem.xml': 'tandem', 'trafoXML': 'trafoxml', 'traML': 'traml', 'TraML': 'traml', 'tab': 'tabular', 'raw': 'thermo.raw', 'xls': 'tsv', 'XML': 'xml', 'xml': 'xml', 'xquest.xml': 'xquest.xml', 'xsd': 'xml'}
    #return m[o]
#end def
#def gxy2omsext(g)
    #set m={'txt': 'txt', 'tabular': 'tsv', 'xml': 'bioml', 'consensusxml': 'consensusXML', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fasta': 'fa', 'featurexml': 'featureXML', 'html': 'html', 'idxml': 'idXML', 'json': 'json', 'kroenik': 'kroenik', 'mascotxml': 'mascotXML', 'mgf': 'mgf', 'mrm': 'mrm', 'sirius.ms': 'ms', 'ms2': 'ms2', 'msp': 'msp', 'mzdata': 'mzData', 'mzid': 'mzid', 'mzml': 'mzML', 'mzq': 'mzq', 'mztab': 'mzTab', 'mzxml': 'mzXML', 'obo': 'obo', 'osw': 'osw', 'paramxml': 'paramXML', 'peff': 'fasta', 'peplist': 'peplist', 'pepxml': 'pep.xml', 'png': 'png', 'protxml': 'protXML', 'psms': 'psms', 'pqp': 'pqp', 'qcml': 'qcML', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqmass': 'sqMass', 'tandem': 'tandem.xml', 'trafoxml': 'trafoXML', 'traml': 'traML', 'thermo.raw': 'raw', 'tsv': 'xls', 'xquest.xml': 'xquest.xml'}
    #return m[g]
#end def

#import re

## Preprocessing
mkdir in &&
ln -s '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
mkdir out &&

## Main program call

set -o pipefail &&
FeatureFinderSuperHirn -write_ctd ./ &&
python3 '$__tool_directory__/fill_ctd.py' 'FeatureFinderSuperHirn.ctd' '$args_json' '$hardcoded_json' &&
FeatureFinderSuperHirn -ini FeatureFinderSuperHirn.ctd
-in
'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
-out
'out/output.${gxy2omsext("featurexml")}'

## Postprocessing
&& mv 'out/output.${gxy2omsext("featurexml")}' '$out'
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
  && mv 'FeatureFinderSuperHirn.ctd' '$ctd_out'
#end if
None
False
Functional tests
name inputs outputs required files
Test-1 in: FeatureFinderSuperHirn_input_1.mzML
algorithm|centroiding|active: False
algorithm|centroiding|window_width: 5
algorithm|centroiding|absolute_isotope_mass_precision: 0.01
algorithm|centroiding|relative_isotope_mass_precision: 10.0
algorithm|centroiding|minimal_peak_height: 0.0
algorithm|centroiding|min_ms_signal_intensity: 50.0
algorithm|ms1|precursor_detection_scan_levels: 1
algorithm|ms1|max_inter_scan_distance: 0
algorithm|ms1|tr_resolution: 0.01
algorithm|ms1|intensity_threshold: 1000.0
algorithm|ms1|max_inter_scan_rt_distance: 0.1
algorithm|ms1|min_nb_cluster_members: 4
algorithm|ms1|detectable_isotope_factor: 0.05
algorithm|ms1|intensity_cv: 0.9
algorithm|ms1|retention_time_tolerance: 0.5
algorithm|ms1|mz_tolerance: 0.0
algorithm|ms1_feature_merger|active: True
algorithm|ms1_feature_merger|tr_resolution: 0.01
algorithm|ms1_feature_merger|initial_apex_tr_tolerance: 5.0
algorithm|ms1_feature_merger|feature_merging_tr_tolerance: 1.0
algorithm|ms1_feature_merger|intensity_variation_percentage: 25.0
algorithm|ms1_feature_merger|ppm_tolerance_for_mz_clustering: 10.0
algorithm|ms1_feature_selection_options|start_elution_window: 0.0
algorithm|ms1_feature_selection_options|end_elution_window: 180.0
algorithm|ms1_feature_selection_options|mz_range_min: 0.0
algorithm|ms1_feature_selection_options|mz_range_max: 2000.0
algorithm|ms1_feature_selection_options|chrg_range_min: 1
algorithm|ms1_feature_selection_options|chrg_range_max: 5
adv_opts_cond|force: False
adv_opts_cond|test: true
adv_opts_cond|adv_opts_selector: advanced
OPTIONAL_OUTPUTS: ctd_out_FLAG
name: value
name: value
FeatureFinderSuperHirn_input_1.mzML
value
Test-2 in: FeatureFinderSuperHirn_input_2.mzML
algorithm|centroiding|active: True
algorithm|centroiding|window_width: 5
algorithm|centroiding|absolute_isotope_mass_precision: 0.01
algorithm|centroiding|relative_isotope_mass_precision: 10.0
algorithm|centroiding|minimal_peak_height: 0.0
algorithm|centroiding|min_ms_signal_intensity: 50.0
algorithm|ms1|precursor_detection_scan_levels: 1
algorithm|ms1|max_inter_scan_distance: 0
algorithm|ms1|tr_resolution: 0.01
algorithm|ms1|intensity_threshold: 1000.0
algorithm|ms1|max_inter_scan_rt_distance: 0.1
algorithm|ms1|min_nb_cluster_members: 4
algorithm|ms1|detectable_isotope_factor: 0.05
algorithm|ms1|intensity_cv: 0.9
algorithm|ms1|retention_time_tolerance: 0.5
algorithm|ms1|mz_tolerance: 0.0
algorithm|ms1_feature_merger|active: True
algorithm|ms1_feature_merger|tr_resolution: 0.01
algorithm|ms1_feature_merger|initial_apex_tr_tolerance: 5.0
algorithm|ms1_feature_merger|feature_merging_tr_tolerance: 1.0
algorithm|ms1_feature_merger|intensity_variation_percentage: 25.0
algorithm|ms1_feature_merger|ppm_tolerance_for_mz_clustering: 10.0
algorithm|ms1_feature_selection_options|start_elution_window: 0.0
algorithm|ms1_feature_selection_options|end_elution_window: 180.0
algorithm|ms1_feature_selection_options|mz_range_min: 0.0
algorithm|ms1_feature_selection_options|mz_range_max: 2000.0
algorithm|ms1_feature_selection_options|chrg_range_min: 1
algorithm|ms1_feature_selection_options|chrg_range_max: 5
adv_opts_cond|force: False
adv_opts_cond|test: true
adv_opts_cond|adv_opts_selector: advanced
OPTIONAL_OUTPUTS: ctd_out_FLAG
name: value
name: value
FeatureFinderSuperHirn_input_2.mzML
value