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1 <tool id="proteomics_search_tandem_1" name="X!Tandem MSMS Search" version="1.0.0">
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2 <requirements><requirement type="package">protk</requirement></requirements>
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3 <description>Run an X!Tandem Search</description>
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4
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5 <command>
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6 #if $database.source_select=="built_in":
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7 tandem_search.rb -d $database.dbkey
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8 #else #tandem_search.rb -d $database.fasta_file
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9 #end if
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10
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11 --var-mods='
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12 $variable_mods
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13 #for $custom_variable_mod in $custom_variable_mods:
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14 ,${custom_variable_mod.custom_mod}
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15 #end for
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16 '
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17
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18 --fix-mods='
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19 $fixed_mods
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20 #for $custom_fix_mod in $custom_fix_mods:
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21 ,${custom_fix_mod.custom_mod}
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22 #end for
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23 '
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24
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25 $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
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26
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27
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28
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29 </command>
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30
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31 <inputs>
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32 <conditional name="database">
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33 <param name="source_select" type="select" label="Database source">
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34 <option value="built_in">Built-In</option>
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35 <option value="input_ref">Your Upload File</option>
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36 </param>
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37 <when value="built_in">
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38 <param name="dbkey" type="select" format="text" >
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39 <label>Database</label>
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40 <options from_file="pepxml_databases.loc">
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41 <column name="name" index="0" />
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42 <column name="value" index="2" />
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43 </options>
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44 </param>
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45 </when>
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46 <when value="input_ref">
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47 <param name="fasta_file" type="data" format="fasta" label="Uploaded FASTA file" />
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48 </when>
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49 </conditional>
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50
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51 <param name="input_file" type="data" format="mzml" multiple="false" label="MSMS File" help="An mzML file with MS/MS data"/>
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52
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53
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54 <param name="variable_mods" format="text" type="select" multiple="true" label="Variable Modifications" help="Hold the appropriate key while
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55 clicking to select multiple items">
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56 <options from_file="tandem_mods.loc">
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57 <column name="name" index="0" />
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58 <column name="value" index="2" />
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59 </options>
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60 </param>
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61
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62 <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).">
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63 <param name="custom_mod" type="text">
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64 </param>
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65 </repeat>
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66
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67
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68 <param name="fixed_mods" format="text" type="select" multiple="true" label="Fixed Modifications" help="Hold the appropriate key while
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69 clicking to select multiple items">
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70 <options from_file="tandem_mods.loc">
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71 <column name="name" index="0" />
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72 <column name="value" index="2" />
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73 </options>
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74 </param>
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75
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76 <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).">
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77 <param name="custom_mod" type="text">
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78 </param>
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79 </repeat>
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80
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81
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82
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83 <param name="missed_cleavages" type="select" format="text" help="Allow peptides to contain up to this many missed enzyme cleavage sites">
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84 <label>Missed Cleavages Allowed</label>
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85 <option value="0">0</option>
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86 <option value="1">1</option>
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87 <option value="2">2</option>
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88 </param>
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89
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90 <param name="enzyme" type="select" format="text">
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91 <label>Enzyme</label>
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92 <option value="Trypsin">Trypsin</option>
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93 </param>
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94
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95 <param name="fragment_ion_tol" help="Fragment Ion Tolerance in Daltons" type="float" value="0.65" min="0" max="10000" label="Fragment ion tolerance"/>
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96
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97 <param name="precursor_ion_tol" help="Precursor Ion Tolerance (Da or ppm)" type="float" value="100" min="0" max="10000" label="Precursor ion tolerance"/>
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98 <param name="precursor_tolu" type="select" format="text">
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99 <label>Precursor Ion Tolerance Units</label>
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100 <option value="ppm">ppm</option>
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101 <option value="Da">Da</option>
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102 </param>
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103
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104 <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"/>
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105
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106 </inputs>
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107
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108
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109 <outputs>
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110 <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"/>
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111 </outputs>
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112
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113
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114 <help>
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115
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116 **What it does**
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117
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118 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.
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119
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120 ----
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121
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122 **References**
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123
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124 Please see http://www.thegpm.org/GPM/references.html for details of references describing the X!Tandem search engine.
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125
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126 </help>
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127
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128 </tool>
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