Mercurial > repos > chemteam > gmx_merge_topology_files
diff merge_top.xml @ 2:f2faba46d680 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
author | chemteam |
---|---|
date | Mon, 07 Oct 2019 12:49:26 -0400 |
parents | 33ed3c26b8c2 |
children | 06ea4e040d45 |
line wrap: on
line diff
--- a/merge_top.xml Fri Aug 30 15:06:06 2019 -0400 +++ b/merge_top.xml Mon Oct 07 12:49:26 2019 -0400 @@ -1,4 +1,4 @@ -<tool id="gmx_merge_topology_files" name="Merge GROMACS topologies" version="0.1.0"> +<tool id="gmx_merge_topology_files" name="Merge GROMACS topologies" version="@VERSION@"> <description>for example, for protein and ligand files</description> <macros> <import>macros.xml</import> @@ -13,8 +13,8 @@ python '$__tool_directory__/merge_top.py' top_input.top itps.txt ]]></command> <inputs> - <param argument="top_input" type="data" format='top' label="Topology (TOP) file"/> - <param argument="itp_inputs" type="data" format='itp' multiple="true" label="Position restraint file"/> + <param name="top_input" type="data" format='top' label="Topology (TOP) file" help="'Master' topology into which subordinate topologies will be added."/> + <param name="itp_inputs" type="data" format='top,itp' multiple="true" label="Topologies (TOP or ITP)" help="One or more topologies for insertion into the main topology. Either TOP or ITP format. Can include position restraint files."/> </inputs> <outputs> <data name="output" format="top" from_work_dir="top_output.top"/> @@ -27,7 +27,31 @@ </test> </tests> <help><![CDATA[ - Use this tool to combine GROMACS topologies - for example, the topology files for a ligand and protein. + +.. class:: infomark + +**What it does** + +This tool merges GROMACS topologies - for example, the topology files for a ligand and protein. TOP files contain references to other subordinate TOP files using the `#include` tag. In Galaxy, these tags need to be replaced directly with the contents of the topology files they refer to. + +_____ + +.. class:: infomark + +**Input** + + - TOP file for the main topology + - One or more subordinate topologies (TOP or ITP) which can be inserted into the main topology if specified by an `#include` tag. + +_____ + + +.. class:: infomark + +**Output** + + - TOP file. + ]]></help> <expand macro="citations" /> </tool>