Mercurial > repos > fmercuri > gmx_merge_files_daimoners
changeset 1:917bea0e779d draft
Deleted selected files
author | fmercuri |
---|---|
date | Fri, 25 Jun 2021 18:02:06 +0000 |
parents | 2f5e955d7ea5 |
children | 579c8f2d27e8 |
files | merge_top.xml |
diffstat | 1 files changed, 0 insertions(+), 70 deletions(-) [+] |
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--- a/merge_top.xml Fri Jun 25 17:55:42 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,70 +0,0 @@ -<tool id="gmx_merge_files_daimoners" name="Merge GROMACS topologies daimoners version" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> - <description>and GRO files</description> - <macros> - <token name="@TOOL_VERSION@">3.2.0</token> - <token name="@GALAXY_VERSION@">0</token> - </macros> - <requirements> - <requirement type="package" version="@TOOL_VERSION@">parmed</requirement> - </requirements> - <command detect_errors="exit_code"><![CDATA[ - cat $main_top $mol_top $itp_file > complete.top - ]]></command> - <inputs> - <param name="main_top" type="data" format='top' label="Main topology (TOP) file" help="Main topology file."/> - <param name="mol_top" type="data" format='top,itp' label="Molecule topology (TOP or ITP) file" help="Molecule topology file. Either TOP or ITP format."/> - <param name="itp_file" type="data" format='itp' label="Force field (ITP) file" help="Force field ITP file."/> - </inputs> - <outputs> - <data name="complete_top" format="top" from_work_dir="complete.top"/> - </outputs> - <tests> - <test> - <param name="prot_top" value="topol.top" /> - <param name="lig_top" value="lig.itp" /> - <param name="prot_gro" value="newbox.gro" /> - <param name="lig_gro" value="lig.gro" /> - <output name="complex_top" file="complex.top" ftype="top" compare="diff" lines_diff="20"/> - <output name="complex_gro" file="complex.gro" ftype="gro"/> - </test> - </tests> - <help><![CDATA[ - -.. class:: infomark - -**What it does** - -This tool merges topology and force-field GROMACS files. - -_____ - -.. class:: infomark - -**Input** - - - TOP file for the description of the system. - - A TOP or ITP file for the molecular topology. - - A ITP force-field file. -_____ - - -.. class:: infomark - -**Output** - - - TOP overall file. - - ]]></help> - <citations> - <citation type="bibtex"> -@misc{parmed_2020, -author = {Jason Swails and other contributors}, -title = {ParmEd}, -url={https://github.com/ParmEd/ParmEd}, -abstract = {Parameter/topology editor and molecular simulator.}, -urldate = {2020-04-03}, -publisher = {GitHub}, -year = {2020}, -month = mar, }</citation> - </citations> -</tool>