changeset 0:b81d7a0466a6

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tandem.xml	Sun Jan 06 19:14:28 2013 -0500
@@ -0,0 +1,128 @@
+<tool id="proteomics_search_tandem_1" name="X!Tandem MSMS Search" version="1.0.0">
+	<requirements><requirement type="package">protkgem</requirement></requirements>
+	<description>Run an X!Tandem Search</description>
+
+	<command>
+		#if $database.source_select=="built_in":
+		tandem_search.rb -d $database.dbkey 
+		#else #tandem_search.rb -d $database.fasta_file
+		#end if
+
+		--var-mods='
+		$variable_mods
+		#for $custom_variable_mod in $custom_variable_mods:
+		,${custom_variable_mod.custom_mod}
+		#end for
+		'
+
+		--fix-mods='
+		$fixed_mods
+		#for $custom_fix_mod in $custom_fix_mods:
+		,${custom_fix_mod.custom_mod}
+		#end for
+		'
+
+		$input_file -o $output -r --enzyme=$enzyme --precursor-ion-tol-units=$precursor_tolu -v $missed_cleavages -f $fragment_ion_tol -p $precursor_ion_tol $allow_multi_isotope_search --keep-params-files
+		
+		
+		
+	</command>
+
+	<inputs>	
+		<conditional name="database">
+			<param name="source_select" type="select" label="Database source">
+				<option value="built_in">Built-In</option>
+				<option value="input_ref">Your Upload File</option>
+			</param>
+			<when value="built_in">
+				<param name="dbkey" type="select" format="text" >
+					<label>Database</label>
+					<options from_file="pepxml_databases.loc">
+						<column name="name" index="0" />
+						<column name="value" index="2" />
+					</options>
+				</param>
+			</when>
+			<when value="input_ref">
+				<param name="fasta_file" type="data" format="fasta" label="Uploaded FASTA file" />
+			</when>
+		</conditional>
+		
+		<param name="input_file" type="data" format="mzml" multiple="false" label="MSMS File" help="An mzML file with MS/MS data"/>
+
+
+		<param name="variable_mods" format="text" type="select" multiple="true" label="Variable Modifications" help="Hold the appropriate key while
+			clicking to select multiple items">
+			<options from_file="tandem_mods.loc">
+				<column name="name" index="0" />
+				<column name="value" index="2" />
+			</options>
+		</param>
+
+		<repeat name="custom_variable_mods" title="Custom Variable Modifications" help="You can specify a modification when present in a motif. For instance, 0.998@N!{P}[ST] is a deamidation modification on N only if it is present in an N[any but P][S or T] motif (N-glycosite).">
+			<param name="custom_mod" type="text">
+			</param>
+		</repeat>
+		
+		
+		<param name="fixed_mods" format="text" type="select" multiple="true" label="Fixed Modifications" help="Hold the appropriate key while
+			clicking to select multiple items">
+			<options from_file="tandem_mods.loc">
+				<column name="name" index="0" />
+				<column name="value" index="2" />
+			</options>
+		</param>
+
+		<repeat name="custom_fix_mods" title="Custom Fixed Modifications" help="You can specify a modification when present in a motif. For instance, 0.998@N!{P}[ST] is a deamidation modification on N only if it is present in an N[any but P][S or T] motif (N-glycosite).">
+			<param name="custom_mod" type="text">
+			</param>
+		</repeat>
+		
+		
+
+		<param name="missed_cleavages" type="select" format="text" help="Allow peptides to contain up to this many missed enzyme cleavage sites">
+			<label>Missed Cleavages Allowed</label>
+		    <option value="0">0</option>		
+			<option value="1">1</option>
+			<option value="2">2</option>
+		</param>
+		
+		<param name="enzyme" type="select" format="text">
+		    <label>Enzyme</label>
+		    <option value="Trypsin">Trypsin</option>
+		</param>
+		
+		<param name="fragment_ion_tol" help="Fragment Ion Tolerance in Daltons" type="float" value="0.65" min="0" max="10000" label="Fragment ion tolerance"/>
+
+		<param name="precursor_ion_tol" help="Precursor Ion Tolerance (Da or ppm)" type="float" value="100" min="0" max="10000" label="Precursor ion tolerance"/>
+		<param name="precursor_tolu" type="select" format="text">
+		    <label>Precursor Ion Tolerance Units</label>
+		    <option value="ppm">ppm</option>		
+			<option value="Da">Da</option>
+		</param>
+		
+		<param name="allow_multi_isotope_search" type="boolean" label="Allow multi-isotope search" help="This allows peptide candidates in windows around -1 Da and -2 Da from the acquired mass to be considered. Only applicable when the minus/plus window above is set to less than 0.5 Da. Good for accurate-mass instruments for which the reported precursor mass is not corrected to the monoisotopic mass." truevalue="" falsevalue="--strict-monoisotopic-mass"/>
+
+	</inputs>
+
+
+	<outputs>
+		<data format="raw_pepxml" name="output" metadata_source="input_file" label="X!Tandem_vs_${database.dbkey if $database.has_key('dbkey') else $database.fasta_file.display_name}.${input_file.display_name}.${input_file.display_name}.pepXML"/>
+	</outputs>
+
+
+  <help>
+
+**What it does**
+
+Runs an MS/MS database search using the X!Tandem search engine. Output is in the form of a pepXML file containing identified peptides along with their raw search scores.
+
+----
+
+**References**
+
+Please see http://www.thegpm.org/GPM/references.html for details of references describing the X!Tandem search engine.
+
+  </help>
+
+</tool>

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tool-data/pepxml_databases.loc.sample	Sun Jan 06 19:14:28 2013 -0500
@@ -0,0 +1,13 @@
+#This file lists the names of protein databases installed locally in protk. 
+# These are used by omssa and x!tandem as well as the "mascot to pepxml" tool
+# In order to combine search results with Interprophet searches must be run against an identical database
+#
+# Entries should follow the be structured as follows
+# Display_name omssa_tandem_dbname dbkey
+#
+#
+Swissprot	spall_	spall	spall_
+Combined PlasmboDB (falciparum) and Swissprot Human	plasmodb_pfalciparum_sphuman_	plasmodb_pfalciparum_sphuman	plasmodb_pfalciparum_sphuman_
+Swissprot Human	sphuman_	sphuman	sphuman_
+Combined Swissprot/TRembl Human	sptrhuman_	sptrhuman	sptrhuman_
+Swissprot Mouse	spmouse_	spmouse	spmouse_

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tool-data/tandem_mods.loc.sample	Sun Jan 06 19:14:28 2013 -0500
@@ -0,0 +1,6 @@
+#This file lists the names of inbuilt chemical modifications accepted by X!Tandem
+#
+#
+Carbamidomethyl C	carbamidomethyl_c_	57.021464@C	carbamidomethyl_c_
+Glycocapture-N	glycocapture_n_	0.998@N!{P}[ST]	glycocapture_n_
+Oxidation M	oxidation_m_	15.994915@M	oxidation_m_
\ No newline at end of file