Mercurial > repos > chemteam > gmx_em
comparison minim.xml @ 11:dc98e5c8165a draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3846f6c5a15ba0586afbd5c901229e237a4e4f17"
| author | chemteam |
|---|---|
| date | Fri, 08 May 2020 07:36:01 -0400 |
| parents | 8d4c8a79eadd |
| children | 55918daa5651 |
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| 10:eb6564a60136 | 11:dc98e5c8165a |
|---|---|
| 81 </conditional> | 81 </conditional> |
| 82 <expand macro="log" /> | 82 <expand macro="log" /> |
| 83 </inputs> | 83 </inputs> |
| 84 <outputs> | 84 <outputs> |
| 85 <data name="output1" format="gro" from_work_dir="em.gro"/> | 85 <data name="output1" format="gro" from_work_dir="em.gro"/> |
| 86 <data name="output2" format="edr" from_work_dir="em.edr"/> | |
| 86 <expand macro="log_outputs" /> | 87 <expand macro="log_outputs" /> |
| 87 </outputs> | 88 </outputs> |
| 88 <tests> | 89 <tests> |
| 89 <test> | 90 <test> |
| 90 <param name="gro_input" value="solv_ions.gro" /> | 91 <param name="gro_input" value="solv_ions.gro" /> |
| 96 <param name="rcoulomb" value="1.0" /> | 97 <param name="rcoulomb" value="1.0" /> |
| 97 <param name="rlist" value="1.0" /> | 98 <param name="rlist" value="1.0" /> |
| 98 <param name="md_steps" value="50000" /> | 99 <param name="md_steps" value="50000" /> |
| 99 <param name="emtol" value="1000.0" /> | 100 <param name="emtol" value="1000.0" /> |
| 100 <param name="emstep" value="0.01" /> | 101 <param name="emstep" value="0.01" /> |
| 101 | 102 <output name="output1" ftype="gro" > |
| 102 <output name="output1" file="em.gro" ftype="gro" compare="sim_size"/> | 103 <assert_contents> |
| 104 <has_size value="1726975" /> | |
| 105 </assert_contents> | |
| 106 </output> | |
| 107 <output name="output2" ftype="edr" > | |
| 108 <assert_contents> | |
| 109 <!-- this binary can vary in size a lot unfortunately --> | |
| 110 <has_size value="50000" delta="10000" /> | |
| 111 </assert_contents> | |
| 112 </output> | |
| 103 </test> | 113 </test> |
| 104 <test> | 114 <test> |
| 105 <param name="gro_input" value="solv_ions.gro" /> | 115 <param name="gro_input" value="solv_ions.gro" /> |
| 106 <param name="top_input" value="topol_solv.top" /> | 116 <param name="top_input" value="topol_solv.top" /> |
| 107 <param name="mdpfile" value="custom" /> | 117 <param name="mdpfile" value="custom" /> |
| 108 <param name="mdp_input" value="minim.mdp" /> | 118 <param name="mdp_input" value="minim.mdp" /> |
| 109 <output name="output1" file="em.gro" ftype="gro" compare="sim_size"/> | 119 <output name="output1" ftype="gro" > |
| 120 <assert_contents> | |
| 121 <has_size value="1726975" /> | |
| 122 </assert_contents> | |
| 123 </output> | |
| 124 <output name="output2" ftype="edr" > | |
| 125 <assert_contents> | |
| 126 <!-- this binary can vary in size a lot unfortunately --> | |
| 127 <has_size value="50000" delta="10000" /> | |
| 128 </assert_contents> | |
| 129 </output> | |
| 110 </test> | 130 </test> |
| 111 | 131 |
| 112 </tests> | 132 </tests> |
| 113 <help><![CDATA[ | 133 <help><![CDATA[ |
| 114 | 134 |