# HG changeset patch # User iracooke # Date 1418614928 18000 # Node ID 9cfabf0b942d2a6bea1d34e509adad3dbf29eab7 # Parent 54adfe557ef451821d44a3484952c3752379c8c0 Uploaded diff -r 54adfe557ef4 -r 9cfabf0b942d README --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README Sun Dec 14 22:42:08 2014 -0500 @@ -0,0 +1,11 @@ +# What is it? + +Galaxy datatype and display-application definitions for Proteomics data + +# Installation + +Install into your local galaxy instance from the main galaxy toolshed at http://toolshed.g2.bx.psu.edu/ + +˝To visualize data you will need to install the protviz visualization web application. This is available at +[https://bitbucket.org/Andrew_Brock/proteomics-visualise](https://bitbucket.org/Andrew_Brock/proteomics-visualise) + diff -r 54adfe557ef4 -r 9cfabf0b942d datatypes_conf.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/datatypes_conf.xml Sun Dec 14 22:42:08 2014 -0500 @@ -0,0 +1,61 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff -r 54adfe557ef4 -r 9cfabf0b942d display_applications/proteomics/PepXml.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/display_applications/proteomics/PepXml.xml Sun Dec 14 22:42:08 2014 -0500 @@ -0,0 +1,18 @@ + + + + + + + ${site_url}/init_local?file=${encoded_filename.qp}&type=pepxml + + + + #import binascii + ${binascii.hexlify( $pepxml_file.file_name )} + + + ${BASE_URL.split(":")[1][2:]} + + + diff -r 54adfe557ef4 -r 9cfabf0b942d display_applications/proteomics/ProtXml.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/display_applications/proteomics/ProtXml.xml Sun Dec 14 22:42:08 2014 -0500 @@ -0,0 +1,18 @@ + + + + + + + ${site_url}/init_local?file=${encoded_filename.qp}&type=protxml + + + + #import binascii + ${binascii.hexlify( $protxml_file.file_name )} + + + ${BASE_URL.split(":")[1][2:]} + + + diff -r 54adfe557ef4 -r 9cfabf0b942d display_applications/proteomics/mzML.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/display_applications/proteomics/mzML.xml Sun Dec 14 22:42:08 2014 -0500 @@ -0,0 +1,18 @@ + + + + + + + ${site_url}/init_local?file=${encoded_filename.qp}&type=mzml + + + + #import binascii + ${binascii.hexlify( $mzml_file.file_name )} + + + ${BASE_URL.split(":")[1][2:]} + + + diff -r 54adfe557ef4 -r 9cfabf0b942d proteomics.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/proteomics.py Sun Dec 14 22:42:08 2014 -0500 @@ -0,0 +1,329 @@ +""" +Proteomics format classes +""" +import logging +import re +import binascii + +from galaxy.datatypes.sniff import * +from galaxy.datatypes import data +from galaxy.datatypes.data import Text +from galaxy.datatypes.xml import GenericXml +from galaxy.datatypes.binary import Binary +from galaxy.datatypes.tabular import Tabular +from galaxy.datatypes.interval import Gff + +log = logging.getLogger(__name__) + + +class Wiff( Binary ): + """Class for wiff files.""" + file_ext = 'wiff' + allow_datatype_change = False + composite_type = 'auto_primary_file' + + def __init__(self, **kwd): + Binary.__init__(self, **kwd) + self.add_composite_file( 'wiff', + description = 'AB SCIEX files in .wiff format. This can contain all needed information or only metadata.', + is_binary = True ) + self.add_composite_file( 'wiff_scan', + description = 'AB SCIEX spectra file (wiff.scan), if the corresponding .wiff file only contains metadata.', + optional = 'True', is_binary = True ) + + def generate_primary_file( self, dataset = None ): + rval = ['Wiff Composite Dataset

'] + rval.append('

This composite dataset is composed of the following files:

' ) + return "\n".join( rval ) + + + +if hasattr(Binary, 'register_unsniffable_binary_ext'): + Binary.register_unsniffable_binary_ext('wiff') + + +class IdpDB( Binary ): + file_ext = "idpDB" + +if hasattr(Binary, 'register_unsniffable_binary_ext'): + Binary.register_unsniffable_binary_ext('idpDB') + + +class PepXmlReport( Tabular ): + """pepxml converted to tabular report""" + file_ext = "tsv" + + def __init__(self, **kwd): + Tabular.__init__( self, **kwd ) + self.column_names = ['Protein', 'Peptide', 'Assumed Charge', 'Neutral Pep Mass (calculated)', 'Neutral Mass', 'Retention Time', 'Start Scan', 'End Scan', 'Search Engine', 'PeptideProphet Probability', 'Interprophet Probabaility'] + + def display_peek( self, dataset ): + """Returns formated html of peek""" + return Tabular.make_html_table( self, dataset, column_names=self.column_names ) + + +class ProtXmlReport( Tabular ): + """protxml converted to tabular report""" + file_ext = "tsv" + comment_lines = 1 + + def __init__(self, **kwd): + Tabular.__init__( self, **kwd ) + self.column_names = ["Entry Number", "Group Probability", "Protein", "Protein Link", "Protein Probability", "Percent Coverage", "Number of Unique Peptides", "Total Independent Spectra", "Percent Share of Spectrum ID's", "Description", "Protein Molecular Weight", "Protein Length", "Is Nondegenerate Evidence", "Weight", "Precursor Ion Charge", "Peptide sequence", "Peptide Link", "NSP Adjusted Probability", "Initial Probability", "Number of Total Termini", "Number of Sibling Peptides Bin", "Number of Instances", "Peptide Group Designator", "Is Evidence?"] + + def display_peek( self, dataset ): + """Returns formated html of peek""" + return Tabular.make_html_table( self, dataset, column_names=self.column_names ) + +class ProteomicsXml( GenericXml ): + """ An enhanced XML datatype used to reuse code across several + proteomic/mass-spec datatypes. """ + + def sniff(self, filename): + """ Determines whether the file is the correct XML type. """ + with open(filename, 'r') as contents: + while True: + line = contents.readline() + if line == None or not line.startswith('max_lines: + return False + + +class MascotDat( Text ): + """Mascot search results """ + file_ext = "mascotdat" + + def set_peek( self, dataset, is_multi_byte=False ): + """Set the peek and blurb text""" + if not dataset.dataset.purged: + dataset.peek = data.get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) + dataset.blurb = 'mascotdat Mascot Search Results' + else: + dataset.peek = 'file does not exist' + dataset.blurb = 'file purged from disk' + + + def sniff( self, filename ): + mime_version = "MIME-Version: 1.0 (Generated by Mascot version 1.0)" + max_lines=10 + + for i, line in enumerate( file( filename ) ): + line = line.rstrip( '\n\r' ) + if line==mime_version: + return True + if i>max_lines: + return False + + +class RAW( Binary ): + """Class describing a Thermo Finnigan binary RAW file""" + file_ext = "raw" + def sniff( self, filename ): + # Thermo Finnigan RAW format is proprietary and hence not well documented. + # Files start with 2 bytes that seem to differ followed by F\0i\0n\0n\0i\0g\0a\0n + # This combination represents 17 bytes, but to play safe we read 20 bytes from + # the start of the file. + try: + header = open( filename ).read(20) + hexheader = binascii.b2a_hex( header ) + finnigan = binascii.hexlify( 'F\0i\0n\0n\0i\0g\0a\0n' ) + if hexheader.find(finnigan) != -1: + return True + return False + except: + return False + def set_peek( self, dataset, is_multi_byte=False ): + if not dataset.dataset.purged: + dataset.peek = "Thermo Finnigan RAW file" + dataset.blurb = data.nice_size( dataset.get_size() ) + else: + dataset.peek = 'file does not exist' + dataset.blurb = 'file purged from disk' + def display_peek( self, dataset ): + try: + return dataset.peek + except: + return "Thermo Finnigan RAW file (%s)" % ( data.nice_size( dataset.get_size() ) ) + + +if hasattr(Binary, 'register_sniffable_binary_format'): + Binary.register_sniffable_binary_format('raw', 'raw', RAW) + + +class Msp( Text ): + """ Output of NIST MS Search Program chemdata.nist.gov/mass-spc/ftp/mass-spc/PepLib.pdf """ + file_ext = "msp" + + @staticmethod + def next_line_starts_with(contents, prefix): + next_line = contents.readline() + return next_line != None and next_line.startswith(prefix) + + def sniff(self, filename): + """ Determines whether the file is a NIST MSP output file. + + >>> fname = get_test_fname('test.msp') + >>> Msp().sniff(fname) + True + >>> fname = get_test_fname('test.mzXML') + >>> Msp().sniff(fname) + False + """ + with open(filename, 'r') as contents: + return Msp.next_line_starts_with(contents, "Name:") and Msp.next_line_starts_with(contents, "MW:") + +class Ms2(Text): + file_ext = "ms2" + + def sniff(self, filename): + """ Determines whether the file is a valid ms2 file. + + >>> fname = get_test_fname('test.msp') + >>> Ms2().sniff(fname) + False + >>> fname = get_test_fname('test.ms2') + >>> Ms2().sniff(fname) + True + """ + + with open(filename, 'r') as contents: + header_lines = [] + while True: + line = contents.readline() + if line == None or len(line) == 0: + pass + elif line.startswith('H\t'): + header_lines.append(line) + else: + break + for header_field in ['CreationDate', 'Extractor', 'ExtractorVersion', 'ExtractorOptions']: + found_header = False + for header_line in header_lines: + if header_line.startswith('H\t%s' % (header_field)): + found_header = True + break + if not found_header: + return False + + return True + +# unsniffable binary format, should do something about this +class XHunterAslFormat( Binary ): + """ Annotated Spectra in the HLF format http://www.thegpm.org/HUNTER/format_2006_09_15.html """ + file_ext = "hlf" + +if hasattr(Binary, 'register_unsniffable_binary_ext'): + Binary.register_unsniffable_binary_ext('hlf') diff -r 54adfe557ef4 -r 9cfabf0b942d tool-data/protk_display_site.txt.sample --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool-data/protk_display_site.txt.sample Sun Dec 14 22:42:08 2014 -0500 @@ -0,0 +1,3 @@ +#Proteomic Visualization application should be hosted on the same server as galaxy +#Entries in this file are of the format "site_id" "site_url" +Proteomics Visualize http://127.0.0.1:8500