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 |
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date | Fri, 08 May 2020 07:36:01 -0400 |
parents | 8d4c8a79eadd |
children | 55918daa5651 |
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10:eb6564a60136 | 11:dc98e5c8165a |
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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 |