| Previous changeset 4:1c25c23ff450 (2019-11-20) Next changeset 6:795e3abe95f0 (2021-03-11) |
|
Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 3a9e92e1bcca2d2dc9b4f1bf6a4fcf94838f43f4" |
|
modified:
md_converter.xml |
| b |
| diff -r 1c25c23ff450 -r 79e8ab8f1e81 md_converter.xml --- a/md_converter.xml Wed Nov 20 11:16:29 2019 -0500 +++ b/md_converter.xml Mon Feb 24 13:46:47 2020 -0500 |
| [ |
| @@ -1,4 +1,4 @@ -<tool id="md_converter" name="MDTraj file converter" version="1.9.3.1"> +<tool id="md_converter" name="MDTraj file converter" version="1.9.3.2"> <description>- interconvert between MD trajectory file formats.</description> @@ -14,11 +14,12 @@ ]]></command> <inputs> - <param argument="input_file" type="data" format='xtc, trr, dcd' label="Input file for conversion"/> + <param argument="input_file" type="data" format='xtc,trr,dcd,netcdf' label="Input file for conversion"/> <param argument="output_format" type="select" label="Output format"> <option value="trr">TRR file</option> <option value="xtc">XTC file</option> <option value="dcd">DCD file</option> + <option value="netcdf">NETCDF file</option> </param> </inputs> @@ -28,9 +29,10 @@ <when input="output_format" value="trr" format="trr"/> <when input="output_format" value="xtc" format="xtc"/> <when input="output_format" value="dcd" format="dcd"/> + <when input="output_format" value="netcdf" format="netcdf"/> </change_format> </data> - </outputs> + </outputs> <tests> <test> @@ -45,11 +47,21 @@ <param name="input_file" value="traj.dcd" ftype="dcd"/> <output name="output" file="traj.trr"/> </test> + <test> + <param name="conversion" value="traj" /> + <param name="output_format" value="netcdf" /> + <param name="input_file" value="traj.trr" ftype="trr"/> + <output name="output"> + <assert_contents> + <has_size value="461416" delta="6000"/> + </assert_contents> + </output> + </test> </tests> <help><![CDATA[ **What it does** - -This tool interconverts between MD trajectory file formats: xtc, trr and dcd. + +This tool interconverts between MD trajectory file formats: xtc, trr, dcd and netcdf. _____ @@ -58,16 +70,16 @@ **Input** - - Trajectory file (trr, xtc, dcd) - + - Trajectory file (trr, xtc, dcd, netcdf) + _____ - + .. class:: infomark **Output** - - Trajectory file (trr, xtc, dcd) + - Trajectory file (trr, xtc, dcd, netcdf) ]]></help> <citations> <citation type="doi">10.1016/j.bpj.2015.08.015</citation> |