--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/proteomics.py	Sun Jan 06 19:07:22 2013 -0500
@@ -0,0 +1,251 @@
+"""
+Proteomics format classes
+"""
+import logging
+import re
+from galaxy.datatypes.data import *
+from galaxy.datatypes.xml import *
+from galaxy.datatypes.sniff import *
+from galaxy.datatypes.binary import *
+
+log = logging.getLogger(__name__)
+
+
+class Xls( Binary ):
+    """Class describing a binary excel spreadsheet file"""
+    file_ext = "xls"
+
+    def set_peek( self, dataset, is_multi_byte=False ):
+        if not dataset.dataset.purged:
+            dataset.peek  = "Excel Spreadsheet 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 "Binary xls file (%s)" % ( data.nice_size( dataset.get_size() ) )
+
+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('<?'):
+                    break
+            pattern = '^<(\w*:)?%s' % self.root # pattern match <root or <ns:root for any ns string
+            return line != None and re.match(pattern, line) != None
+
+    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 = self.blurb
+        else:
+            dataset.peek = 'file does not exist'
+            dataset.blurb = 'file purged from disk'
+
+class PepXml(ProteomicsXml):
+    """pepXML data"""
+    file_ext = "pepxml"
+    blurb = 'pepXML data'
+    root = "msms_pipeline_analysis"
+    
+
+class MzML(ProteomicsXml):
+    """mzML data"""
+    file_ext = "mzml"
+    blurb = 'mzML Mass Spectrometry data'
+    root = "(mzML|indexedmzML)"
+
+
+class ProtXML(ProteomicsXml):
+    """protXML data"""
+    file_ext = "protxml"
+    blurb = 'prot XML Search Results'
+    root = "protein_summary"
+
+
+class MzXML(ProteomicsXml):
+    """mzXML data"""
+    file_ext = "mzXML"
+    blurb = "mzXML Mass Spectrometry data"
+    root = "mzXML"
+
+## PSI datatypes
+class MzIdentML(ProteomicsXml):
+    file_ext = "mzid"
+    blurb = "XML identified peptides and proteins."
+    root = "MzIdentML"
+    
+
+class TraML(ProteomicsXml):
+    file_ext = "traML"
+    blurb = "TraML transition list"
+    root = "TraML"
+
+
+class MzQuantML(ProteomicsXml):
+    file_ext = "mzq"
+    blurb = "XML quantification data"
+    root = "MzQuantML"
+
+ 
+class Mgf( Text ):
+    """Mascot Generic Format data"""
+    file_ext = "mgf"
+
+    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 = 'mgf Mascot Generic Format'
+        else:
+            dataset.peek = 'file does not exist'
+            dataset.blurb = 'file purged from disk'
+
+
+    def sniff( self, filename ):
+        mgf_begin_ions = "BEGIN IONS"
+        max_lines=100
+
+        for i, line in enumerate( file( filename ) ):
+            line = line.rstrip( '\n\r' )
+            if line==mgf_begin_ions:
+                return True
+            if i>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')