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(-) [+]
line wrap: on
line diff
--- 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>