Miscellaneous |
Version lineage of this tool (guids ordered most recent to oldest) |
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_mapalignerposeclustering/MapAlignerPoseClustering/3.1+galaxy0 (this tool) |
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_mapalignerposeclustering/MapAlignerPoseClustering/2.8+galaxy0 |
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_mapalignerposeclustering/MapAlignerPoseClustering/2.6+galaxy0 |
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_mapalignerposeclustering/MapAlignerPoseClustering/2.5+galaxy0 |
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_mapalignerposeclustering/MapAlignerPoseClustering/2.3.0 |
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_mapalignerposeclustering/MapAlignerPoseClustering/2.2.0 |
MapAlignerPoseClustering |
Requirements (dependencies defined in the <requirements> tag set) |
name | version | type |
openms | 3.1 | package |
openms-thirdparty | 3.1 | package |
blast | 2.14.1 | package |
ctdopts | 1.5 | 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', 'mzQC': 'mzqc', 'mzTab': 'mztab', 'mzXML': 'mzxml', 'novor': 'txt', 'obo': 'obo', 'oms': 'sqlite', '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': 'xsd', 'zip': 'zip'} #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', 'mzqc': 'mzQC', 'mztab': 'mzTab', 'mzxml': 'mzXML', 'obo': 'obo', 'sqlite': 'oms', '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', 'xsd': 'xsd', 'zip': 'zip'} #return m[g] #end def #import re ## Preprocessing mkdir in_cond.in && #if $in_cond.in_select == "no" mkdir ${' '.join(["'in_cond.in/%s'" % (i) for i, f in enumerate($in_cond.in) if f])} && ${' '.join(["cp '%s' 'in_cond.in/%s/%s.%s' && " % (f, i, re.sub('[^\w\-_]', '_', f.element_identifier), $gxy2omsext(f.ext)) for i, f in enumerate($in_cond.in) if f])} #else cp '$in_cond.in' 'in_cond.in/${re.sub("[^\w\-_]", "_", $in_cond.in.element_identifier)}.$gxy2omsext($in_cond.in.ext)' && #end if #if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',') mkdir out && mkdir ${' '.join(["'out/%s'" % (i) for i, f in enumerate($in_cond.in) if f])} && #end if #if "trafo_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',') mkdir trafo_out && mkdir ${' '.join(["'trafo_out/%s'" % (i) for i, f in enumerate($in_cond.in) if f])} && #end if #if $reference.file: mkdir reference.file && cp '$reference.file' 'reference.file/${re.sub("[^\w\-_]", "_", $reference.file.element_identifier)}.$gxy2omsext($reference.file.ext)' && #end if ## Main program call set -o pipefail && MapAlignerPoseClustering -write_ctd ./ && python3 '$__tool_directory__/fill_ctd.py' 'MapAlignerPoseClustering.ctd' '$args_json' '$hardcoded_json' && MapAlignerPoseClustering -ini MapAlignerPoseClustering.ctd -in #if $in_cond.in_select == "no" ${' '.join(["'in_cond.in/%s/%s.%s'"%(i, re.sub('[^\w\-_]', '_', f.element_identifier), $gxy2omsext(f.ext)) for i, f in enumerate($in_cond.in) if f])} #else 'in_cond.in/${re.sub("[^\w\-_]", "_", $in_cond.in.element_identifier)}.$gxy2omsext($in_cond.in.ext)' #end if #if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',') -out ${' '.join(["'out/%s/%s.%s'"%(i, re.sub('[^\w\-_]', '_', f.element_identifier), f.ext) for i, f in enumerate($in_cond.in) if f])} #end if #if "trafo_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',') -trafo_out ${' '.join(["'trafo_out/%s/%s.%s'"%(i, re.sub('[^\w\-_]', '_', f.element_identifier), $gxy2omsext("trafoxml")) for i, f in enumerate($in_cond.in) if f])} #end if #if $reference.file: -reference:file 'reference.file/${re.sub("[^\w\-_]", "_", $reference.file.element_identifier)}.$gxy2omsext($reference.file.ext)' #end if #if len(str($OPTIONAL_OUTPUTS).split(',')) == 0 | tee '$stdout' #end if ## Postprocessing #if "trafo_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',') ${' '.join(["&& mv -n 'trafo_out/%(bn)s/%(id)s.%(gext)s' 'trafo_out/%(bn)s/%(id)s'"%{"bn": i, "id": re.sub('[^\w\-_]', '_', f.element_identifier), "gext": $gxy2omsext("trafoxml")} for i, f in enumerate($in_cond.in) if f])} #end if #if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS && mv 'MapAlignerPoseClustering.ctd' '$ctd_out' #end if
Functional tests |
name | inputs | outputs | required files |
Test-1 |
in_cond|in: ['MapAlignerPoseClustering_1_input1.featureXML', 'MapAlignerPoseClustering_1_input2.featureXML', 'MapAlignerPoseClustering_1_input3.featureXML'] reference|index: 0 algorithm|max_num_peaks_considered: 400 algorithm|superimposer|mz_pair_max_distance: 0.5 algorithm|superimposer|rt_pair_distance_fraction: 0.1 algorithm|superimposer|num_used_points: 2000 algorithm|superimposer|scaling_bucket_size: 0.005 algorithm|superimposer|shift_bucket_size: 3.0 algorithm|superimposer|max_shift: 1000.0 algorithm|superimposer|max_scaling: 2.0 algorithm|superimposer|dump_buckets: algorithm|superimposer|dump_pairs: algorithm|pairfinder|second_nearest_gap: 2.0 algorithm|pairfinder|use_identifications: False algorithm|pairfinder|ignore_charge: True algorithm|pairfinder|ignore_adduct: True algorithm|pairfinder|distance_RT|max_difference: 30.0 algorithm|pairfinder|distance_RT|exponent: 1.0 algorithm|pairfinder|distance_RT|weight: 1.0 algorithm|pairfinder|distance_MZ|max_difference: 0.3 algorithm|pairfinder|distance_MZ|unit: Da algorithm|pairfinder|distance_MZ|exponent: 2.0 algorithm|pairfinder|distance_MZ|weight: 1.0 algorithm|pairfinder|distance_intensity|exponent: 1.0 algorithm|pairfinder|distance_intensity|weight: 0.0 algorithm|pairfinder|distance_intensity|log_transform: disabled adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG', 'trafo_out_FLAG'] |
name: value |
MapAlignerPoseClustering_1_input1.featureXML MapAlignerPoseClustering_1_input2.featureXML MapAlignerPoseClustering_1_input3.featureXML value |
Test-2 |
in_cond|in: ['MapAlignerPoseClustering_2_input1.mzML', 'MapAlignerPoseClustering_2_input2.mzML', 'MapAlignerPoseClustering_2_input3.mzML'] reference|index: 0 algorithm|max_num_peaks_considered: 400 algorithm|superimposer|mz_pair_max_distance: 0.5 algorithm|superimposer|rt_pair_distance_fraction: 0.1 algorithm|superimposer|num_used_points: 2000 algorithm|superimposer|scaling_bucket_size: 0.005 algorithm|superimposer|shift_bucket_size: 3.0 algorithm|superimposer|max_shift: 1000.0 algorithm|superimposer|max_scaling: 2.0 algorithm|superimposer|dump_buckets: algorithm|superimposer|dump_pairs: algorithm|pairfinder|second_nearest_gap: 2.0 algorithm|pairfinder|use_identifications: False algorithm|pairfinder|ignore_charge: False algorithm|pairfinder|ignore_adduct: True algorithm|pairfinder|distance_RT|max_difference: 100.0 algorithm|pairfinder|distance_RT|exponent: 1.0 algorithm|pairfinder|distance_RT|weight: 1.0 algorithm|pairfinder|distance_MZ|max_difference: 0.3 algorithm|pairfinder|distance_MZ|unit: Da algorithm|pairfinder|distance_MZ|exponent: 2.0 algorithm|pairfinder|distance_MZ|weight: 1.0 algorithm|pairfinder|distance_intensity|exponent: 1.0 algorithm|pairfinder|distance_intensity|weight: 0.0 algorithm|pairfinder|distance_intensity|log_transform: disabled adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG'] |
name: value |
MapAlignerPoseClustering_2_input1.mzML MapAlignerPoseClustering_2_input2.mzML MapAlignerPoseClustering_2_input3.mzML value |
Test-3 |
in_cond|in: ['MapAlignerPoseClustering_1_input2.featureXML', 'MapAlignerPoseClustering_1_input3.featureXML'] reference|file: MapAlignerPoseClustering_1_input1.featureXML reference|index: 0 algorithm|max_num_peaks_considered: 400 algorithm|superimposer|mz_pair_max_distance: 0.5 algorithm|superimposer|rt_pair_distance_fraction: 0.1 algorithm|superimposer|num_used_points: 2000 algorithm|superimposer|scaling_bucket_size: 0.005 algorithm|superimposer|shift_bucket_size: 3.0 algorithm|superimposer|max_shift: 1000.0 algorithm|superimposer|max_scaling: 2.0 algorithm|superimposer|dump_buckets: algorithm|superimposer|dump_pairs: algorithm|pairfinder|second_nearest_gap: 2.0 algorithm|pairfinder|use_identifications: False algorithm|pairfinder|ignore_charge: True algorithm|pairfinder|ignore_adduct: True algorithm|pairfinder|distance_RT|max_difference: 30.0 algorithm|pairfinder|distance_RT|exponent: 1.0 algorithm|pairfinder|distance_RT|weight: 1.0 algorithm|pairfinder|distance_MZ|max_difference: 0.3 algorithm|pairfinder|distance_MZ|unit: Da algorithm|pairfinder|distance_MZ|exponent: 2.0 algorithm|pairfinder|distance_MZ|weight: 1.0 algorithm|pairfinder|distance_intensity|exponent: 1.0 algorithm|pairfinder|distance_intensity|weight: 0.0 algorithm|pairfinder|distance_intensity|log_transform: disabled adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_FLAG'] |
name: value |
MapAlignerPoseClustering_1_input2.featureXML MapAlignerPoseClustering_1_input3.featureXML MapAlignerPoseClustering_1_input1.featureXML value |
Test-4 |
in_cond|in: ['MapAlignerPoseClustering_1_input1.featureXML', 'MapAlignerPoseClustering_1_input2.featureXML'] reference|index: 2 algorithm|max_num_peaks_considered: 400 algorithm|superimposer|mz_pair_max_distance: 0.5 algorithm|superimposer|rt_pair_distance_fraction: 0.1 algorithm|superimposer|num_used_points: 2000 algorithm|superimposer|scaling_bucket_size: 0.005 algorithm|superimposer|shift_bucket_size: 3.0 algorithm|superimposer|max_shift: 1000.0 algorithm|superimposer|max_scaling: 2.0 algorithm|superimposer|dump_buckets: algorithm|superimposer|dump_pairs: algorithm|pairfinder|second_nearest_gap: 2.0 algorithm|pairfinder|use_identifications: False algorithm|pairfinder|ignore_charge: True algorithm|pairfinder|ignore_adduct: True algorithm|pairfinder|distance_RT|max_difference: 30.0 algorithm|pairfinder|distance_RT|exponent: 1.0 algorithm|pairfinder|distance_RT|weight: 1.0 algorithm|pairfinder|distance_MZ|max_difference: 0.3 algorithm|pairfinder|distance_MZ|unit: Da algorithm|pairfinder|distance_MZ|exponent: 2.0 algorithm|pairfinder|distance_MZ|weight: 1.0 algorithm|pairfinder|distance_intensity|exponent: 1.0 algorithm|pairfinder|distance_intensity|weight: 0.0 algorithm|pairfinder|distance_intensity|log_transform: disabled adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'trafo_out_FLAG'] |
name: value |
MapAlignerPoseClustering_1_input1.featureXML MapAlignerPoseClustering_1_input2.featureXML value |