comparison biobb_rms.xml @ 2:4c626e984fde draft default tip

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2:4c626e984fde

<tool id="biobb_rms" name="RMS" version="0.1.3">
    <description>: performs a RMSD analysis. </description>
   <requirements>
        <requirement type="binary">docker</requirement>
    </requirements>
   <command detect_errors="aggressive">
   ln -f -s ${inputname} ${inputname}.${inputname.ext};
   ln -f -s ${inputtraj} ${inputtraj}.${inputtraj.ext};
    #if $config.sele == "option1":
	ln -s -f ${config.properties} ${config.properties}.${config.properties.ext};
    #end if
    docker run -v $__root_dir__/database/files:$__root_dir__/database/files mmbirb/biobb_analysis:0.1.3 rms --input_structure_path $inputname.${inputname.ext} --input_traj_path  ${inputtraj}.${inputtraj.ext}
    #if $config.sele == "option1":
	--config ${config.properties}.${config.properties.ext}
    #else if $config.sele == "option2":
	--config ${config.jsonstr}
    #end if
    --output_xvg_path $__root_dir__/database/files/000/$outname;
       #if $config.sele == "option1":
	rm -f ${config.properties}.${config.properties.ext};
    #end if
    rm -f ${inputname}.${inputname.ext} ${inputtraj}.${inputtraj.ext};
    mv  $__root_dir__/database/files/000/$outname $output
    </command>
    <inputs>
       <param name="inputname" type="data" format="gro,pdb,tpr"  label="Structure file" help="Select your input structure file. Format: [input].gro or [input].pdb or [input].tpr"/>
       <param name="inputtraj" type="data" format="trr,xtc"  label="Trajectory file" help="Select your input GROMACS trajectory. Format: [input].trr or [input].xtc"/>
       <param name="outname" type="text" value="rms.xvg" label="Output XVG name" help="Name for the XVG Output. Format: [output].xvg "/>
        <conditional name="config">
	    <param name="sele" type="select" label="Take tool settings:" help="Select where tool settings are to be read from">
	        <option value="option1">from configuration file</option>
	        <option value="option2">from JSON string</option>
                <option value="option3" selected="true">by default</option>
	    </param>
	    <when value="option1">
	        <param name="properties" type="data" format="yml,json" optional="false" label="Configuration file" help="File containing tool settings. See below for the syntax"/>
	    </when>
	    <when value="option2">
	        <param name="jsonstr" type="text" value="{}" optional="false" label="JSON string" help="JSON string containing tool settings. See below for the syntax"/>
	    </when>
	    <when value="option3">
	    </when>
       
	</conditional>
    </inputs>
    <outputs>
   	<data name="output" format="xvg" label="${outname}"/>
        
    </outputs>
    <tests>
        <test>
        </test>
    </tests>
    <help>
.. class:: warningmark


Check the syntax for setting the tool parameters at the original library documentation: https://biobb-analysis.readthedocs.io/en/latest/gromacs.html#module-gromacs.rms

-----

.. image:: ${static_path}/images/biobb.png
    :height: 57
    :width: 150


**https://bioexcel.eu**
   </help>
   <citations>
        <citation type="bibtex">
@misc{githubbiobb,
  author = {Andrio P, Hospital A, Gelpi JL},
  year = {2019},
  title = {biobb: BioExcel building blocks },
  publisher = {GitHub},
  journal = {GitHub repository},
  url = {https://github.com/bioexcel/biobb_io},
}</citation>
 </citations>
</tool>