Mercurial > repos > spanish_national_institue_of_bioinformatics > biobb
diff biobb_ndx2resttop.xml @ 2:4c626e984fde draft default tip
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author | spanish_national_institue_of_bioinformatics |
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date | Fri, 12 Apr 2019 07:18:48 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/biobb_ndx2resttop.xml Fri Apr 12 07:18:48 2019 -0400 @@ -0,0 +1,78 @@ +<tool id="biobb_ndx2resttop" name="Ndx2resttop" version="0.1.5" > + <description>: creates a Gromacs topology applying the force restrains</description> + <requirements> + <requirement type="binary">docker</requirement> + </requirements> + <command detect_errors="aggressive"> + ln -f -s ${inputname} ${inputname}.${inputname.ext}; + ln -f -s ${inputzip} ${inputzip}.${inputzip.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 quay.io/biocontainers/biobb_md:0.1.5--py_0 ndx2resttop --input_ndx_path $inputname.${inputname.ext} --input_top_zip_path ${inputzip}.${inputzip.ext} + #if $config.sele == "option1": + --config ${config.properties}.${config.properties.ext} + #else if $config.sele == "option2": + --config ${config.jsonstr} + #end if + --output_top_zip_path $output; + #if $config.sele == "option1": + rm -f ${config.properties}.${config.properties.ext}; + #end if + rm -f ${inputname}.${inputname.ext} ${inputzip}.${inputzip.ext} + </command> + <inputs> + <param name="outname" type="text" value="myNdx2resttop.zip" label="Output ZIP name" help="Name for the Output TOP topology. Format: [output].zip "/> + <param name="inputname" type="data" format="ndx" label="Index file" help="Select your input index file. Format: [input].ndx"/> + <param name="inputzip" type="data" format="zip" label="Input TOP file" help="Select your input TOP topology. Format: [input].zip"/> + <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="zip" 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-md.readthedocs.io/en/latest/gromacs_extra.html#gromacs-extra-ndx2resttop-module + +----- + +.. 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>