Mercurial > repos > chemteam > md_converter
comparison md_converter.xml @ 1:f40eb1f8536f draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
| author | chemteam |
|---|---|
| date | Mon, 07 Oct 2019 12:53:15 -0400 |
| parents | acce5039ece7 |
| children |
comparison
equal
deleted
inserted
replaced
| 0:acce5039ece7 | 1:f40eb1f8536f |
|---|---|
| 1 <tool id="md_converter" name="MDTraj file converter" version="1.9.1"> | 1 <tool id="md_converter" name="MDTraj file converter" version="1.9.3"> |
| 2 | 2 |
| 3 <description>- interconvert between MD trajectory or structure file formats.</description> | 3 <description>- interconvert between MD trajectory or structure file formats.</description> |
| 4 | 4 |
| 5 <requirements> | 5 <requirements> |
| 6 <requirement type="package" version="1.9.1">mdtraj</requirement> | 6 <requirement type="package" version="1.9.3">mdtraj</requirement> |
| 7 <requirement type="package" version="2018.2">gromacs</requirement> | 7 <requirement type="package" version="2019.1">gromacs</requirement> |
| 8 </requirements> | 8 </requirements> |
| 9 | 9 |
| 10 <command detect_errors="exit_code"><![CDATA[ | 10 <command detect_errors="exit_code"><![CDATA[ |
| 11 | 11 |
| 12 #if $input.conversion == 'str': | 12 #if $input.conversion == 'str': |
| 46 </when> | 46 </when> |
| 47 </conditional> | 47 </conditional> |
| 48 </inputs> | 48 </inputs> |
| 49 | 49 |
| 50 <outputs> | 50 <outputs> |
| 51 <data name="output" format="text"> | 51 <data name="output"> |
| 52 <change_format> | 52 <change_format> |
| 53 <when input="output_format" value="gro" format="gro"/> | 53 <when input="output_format" value="gro" format="gro"/> |
| 54 <when input="output_format" value="pdb" format="pdb"/> | 54 <when input="output_format" value="pdb" format="pdb"/> |
| 55 <when input="output_format" value="trr" format="trr"/> | 55 <when input="output_format" value="trr" format="trr"/> |
| 56 <when input="output_format" value="xtc" format="xtc"/> | 56 <when input="output_format" value="xtc" format="xtc"/> |
| 61 | 61 |
| 62 <tests> | 62 <tests> |
| 63 <test> | 63 <test> |
| 64 <param name="conversion" value="traj" /> | 64 <param name="conversion" value="traj" /> |
| 65 <param name="output_format" value="dcd" /> | 65 <param name="output_format" value="dcd" /> |
| 66 <param name="input_file" value="traj.xtc" /> | 66 <param name="input_file" value="traj.xtc" ftype="xtc"/> |
| 67 <output name="output" file="traj.dcd" compare="sim_size"/> | 67 <output name="output" file="traj.dcd" compare="sim_size"/> |
| 68 </test> | 68 </test> |
| 69 <test> | 69 <test> |
| 70 <param name="conversion" value="traj" /> | 70 <param name="conversion" value="traj" /> |
| 71 <param name="output_format" value="trr" /> | 71 <param name="output_format" value="trr" /> |
| 72 <param name="input_file" value="traj.dcd" /> | 72 <param name="input_file" value="traj.dcd" ftype="dcd"/> |
| 73 <output name="output" file="traj.trr"/> | 73 <output name="output" file="traj.trr"/> |
| 74 </test> | 74 </test> |
| 75 <test> | 75 <test> |
| 76 <param name="conversion" value="str" /> | 76 <param name="conversion" value="str" /> |
| 77 <param name="output_format" value="gro" /> | 77 <param name="output_format" value="gro" /> |