Mercurial > repos > chemteam > md_converter
annotate md_converter.xml @ 0:acce5039ece7 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
author | chemteam |
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date | Sun, 14 Oct 2018 05:31:36 -0400 |
parents | |
children | f40eb1f8536f |
rev | line source |
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acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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1 <tool id="md_converter" name="MDTraj file converter" version="1.9.1"> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
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2 |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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3 <description>- interconvert between MD trajectory or structure file formats.</description> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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4 |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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5 <requirements> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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6 <requirement type="package" version="1.9.1">mdtraj</requirement> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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7 <requirement type="package" version="2018.2">gromacs</requirement> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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8 </requirements> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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changeset
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9 |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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10 <command detect_errors="exit_code"><![CDATA[ |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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11 |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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changeset
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12 #if $input.conversion == 'str': |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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13 ln -s '$input_file' ./input.$input_file.ext && |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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14 gmx editconf -f ./input.$input_file.ext -o ./output.${input.output_format} && |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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15 cp ./output.${input.output_format} $output |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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16 #end if |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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17 |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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18 #if $input.conversion == 'traj': |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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19 ln -s '$input_file' ./input.$input_file.ext && |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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20 mdconvert ./input.$input_file.ext -o ./output.${input.output_format} && |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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21 cp ./output.${input.output_format} $output |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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22 |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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changeset
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23 #end if |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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changeset
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24 |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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changeset
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25 ]]></command> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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26 <inputs> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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27 <conditional name="input"> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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28 <param argument="conversion" type="select" label="Type of conversion"> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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29 <option value="traj">Trajectory file</option> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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30 <option value="str">Structure file</option> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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31 </param> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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32 <when value="traj"> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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33 <param argument="input_file" type="data" format='xtc, trr, dcd' label="Input file for conversion"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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34 <param argument="output_format" type="select" label="Output format"> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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35 <option value="trr">TRR file</option> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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36 <option value="xtc">XTC file</option> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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37 <option value="dcd">DCD file</option> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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38 </param> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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39 </when> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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40 <when value="str"> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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41 <param argument="input_file" type="data" format='gro, pdb' label="Input file for conversion"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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42 <param argument="output_format" type="select" label="Output format"> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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43 <option value="gro">GRO file</option> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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44 <option value="pdb">PDB file</option> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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changeset
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45 </param> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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46 </when> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
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47 </conditional> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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48 </inputs> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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49 |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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50 <outputs> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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51 <data name="output" format="text"> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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52 <change_format> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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53 <when input="output_format" value="gro" format="gro"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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54 <when input="output_format" value="pdb" format="pdb"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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55 <when input="output_format" value="trr" format="trr"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
changeset
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56 <when input="output_format" value="xtc" format="xtc"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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57 <when input="output_format" value="dcd" format="dcd"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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changeset
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58 </change_format> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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59 </data> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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60 </outputs> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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61 |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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62 <tests> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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63 <test> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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64 <param name="conversion" value="traj" /> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
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65 <param name="output_format" value="dcd" /> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
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66 <param name="input_file" value="traj.xtc" /> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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67 <output name="output" file="traj.dcd" compare="sim_size"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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68 </test> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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69 <test> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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70 <param name="conversion" value="traj" /> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
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71 <param name="output_format" value="trr" /> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
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72 <param name="input_file" value="traj.dcd" /> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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73 <output name="output" file="traj.trr"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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74 </test> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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75 <test> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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76 <param name="conversion" value="str" /> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
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77 <param name="output_format" value="gro" /> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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78 <param name="input_file" value="str.pdb" ftype="pdb"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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79 <output name="output" file="str.gro" compare="sim_size"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff
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80 </test> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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81 <test> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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82 <param name="conversion" value="str" /> |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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83 <param name="output_format" value="pdb" /> |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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84 <param name="input_file" value="str.gro" ftype="gro"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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85 <output name="output" file="str2.pdb" compare="sim_size"/> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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86 </test> |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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87 </tests> |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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88 <help><![CDATA[ |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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89 **What it does** |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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90 |
acce5039ece7
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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91 This tool interconverts between MD file formats: xtc, trr and dcd (trajectory formats) and pdb and gro (structure formats). |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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92 |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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93 _____ |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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94 |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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95 |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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96 .. class:: infomark |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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97 |
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98 **Input** |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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99 |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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100 - Trajectory file (trr, xtc, dcd) or structure file (pdb, gro) |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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101 |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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102 _____ |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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103 |
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104 |
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105 .. class:: infomark |
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106 |
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107 **Output** |
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108 |
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109 - Trajectory file (trr, xtc, dcd) or structure file (pdb, gro) |
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110 ]]></help> |
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111 <citations> |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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112 <citation type="doi">10.1016/j.bpj.2015.08.015</citation> |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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113 <citation type="doi">10.1016/j.softx.2015.06.001</citation> |
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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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114 </citations> |
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115 </tool> |