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comparison galaxy_stubs/CalculateBindingFreeEnergy.xml @ 2:605370bc1def draft default tip

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author luis
date Tue, 12 Jul 2016 12:33:33 -0400
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1:31013b5cd066 2:605370bc1def
1 <?xml version='1.0' encoding='UTF-8'?>
2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.-->
3 <!--Proposed Tool Section: [ForceFields]-->
4 <tool id="CalculateBindingFreeEnergy" name="CalculateBindingFreeEnergy" version="1.1.0">
5 <description>calculate binding energy of two proteins using AMBER</description>
6 <macros>
7 <token name="@EXECUTABLE@">CalculateBindingFreeEnergy</token>
8 <import>macros.xml</import>
9 </macros>
10 <expand macro="stdio"/>
11 <expand macro="requirements"/>
12 <command>CalculateBindingFreeEnergy
13
14 #if $param_pdb_a:
15 -pdb_a $param_pdb_a
16 #end if
17 #if $param_pdb_b:
18 -pdb_b $param_pdb_b
19 #end if
20 </command>
21 <inputs>
22 <param name="param_pdb_a" type="data" format="pdb" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="first input pdb file" help="(-pdb_a) "/>
23 <param name="param_pdb_b" type="data" format="pdb" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="second input pdb file" help="(-pdb_b) "/>
24 </inputs>
25 <expand macro="advanced_options"/>
26 <outputs>
27 <data name="param_stdout" format="text" label="Output from stdout"/>
28 </outputs>
29 <help>This tool computes the binding energy of two given pdb files using the AMBER force field.
30
31 </help>
32 </tool>