|
2
|
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: [Convert, combine and store]-->
|
|
|
4 <tool id="Trajectory2RigidTransformation" name="Trajectory2RigidTransformation" version="1.1.0">
|
|
|
5 <description>converts a trajectory file into a rigid transformation file </description>
|
|
|
6 <macros>
|
|
|
7 <token name="@EXECUTABLE@">Trajectory2RigidTransformation</token>
|
|
|
8 <import>macros.xml</import>
|
|
|
9 </macros>
|
|
|
10 <expand macro="stdio"/>
|
|
|
11 <expand macro="requirements"/>
|
|
|
12 <command>Trajectory2RigidTransformation
|
|
|
13
|
|
|
14 #if $param_i_dcd:
|
|
|
15 -i_dcd $param_i_dcd
|
|
|
16 #end if
|
|
|
17 #if $param_i_pdb:
|
|
|
18 -i_pdb $param_i_pdb
|
|
|
19 #end if
|
|
|
20 #if $param_o:
|
|
|
21 -o $param_o
|
|
|
22 #end if
|
|
|
23 </command>
|
|
|
24 <inputs>
|
|
|
25 <param name="param_i_dcd" type="data" format="dcd" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input trajectory file" help="(-i_dcd) "/>
|
|
|
26 <param name="param_i_pdb" type="data" format="pdb" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input pdb-file" help="(-i_pdb) "/>
|
|
|
27 </inputs>
|
|
|
28 <expand macro="advanced_options"/>
|
|
|
29 <outputs>
|
|
|
30 <data name="param_o" format="txt"/>
|
|
|
31 </outputs>
|
|
|
32 <help>This tool converts SnapShots of a given TrajectoryFile and the reference PDBFile into a rigid transformation file.
|
|
|
33
|
|
|
34 Parameters are the input SnapShots as TrajectoryFile (-i_dcd), the corresponding reference pdb file that was originally used to create the TrajectoryFile (-i_pdb) and a naming schema for the resulting transformation file (-o).
|
|
|
35
|
|
|
36 Output of this tool is a file storing each given SnapShot as rigid transformation per line.
|
|
|
37
|
|
|
38 </help>
|
|
|
39 </tool>
|
