view angle.xml @ 2:4c93f7541218 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 8e1fece3eaef36823e90f5d10f8bb8b809544c55

<tool id="mdanalysis_angle" name="Angle Analysis" version="@VERSION@">
    <description>Time series of Angles</description>
    <macros>
        <import>macros.xml</import>
    </macros>   
    <expand macro="requirements" />
    <command detect_errors="exit_code">
<![CDATA[
    python '$__tool_directory__/angle.py' 
        --idcd '$dcdin'
        --ipdb '$pdbin'
        --isegid1 '$segid1'
        --iresid1 '$resid1'
        --iname1 '$name1'
        --isegid2 '$segid2'
        --iresid2 '$resid2'
        --iname2 '$name2'
        --isegid3 '$segid3'
        --iresid3 '$resid3'
        --iname3 '$name3'
        --output '$output'
        --oangle_plot '$angle_plot'
    2>&1
]]></command>
    <inputs>
        <expand macro="analysis_inputs"/>
        <param name="segid1"  type="text" value="PRO" label="Segid of atom 1"/>
        <param name="resid1"  type="text" value="212" label="Resid of atom 1"/>
        <param name="name1"  type="text" value="OE2" label="Atom name of atom 1"/>
        <param name="segid2"  type="text" value="HET" label="Segid of atom 2"/>
        <param name="resid2"  type="text" value="3" label="Resid of atom 2"/>
        <param name="name2"  type="text" value="C1" label="Atom name of atom 2"/>
        <param name="segid3"  type="text" value="HET" label="Segid of atom 3"/>
        <param name="resid3"  type="text" value="3" label="Resid of atom 3"/>
        <param name="name3"  type="text" value="C2" label="Atom name of atom 3"/>
    </inputs>
    <outputs>
        <data format="tabular" name="output" label="Angle Analysis raw data"/>
        <data format="png" name="angle_plot" label="Angle Analysis Plot"/>
    </outputs>
    <tests>
        <test>
            <expand macro="tests_inputs"/>
            <param name="segid1" value="PRO"/>
            <param name="resid1" value="212"/>
            <param name="name1" value="OE2"/>
            <param name="segid2" value="HET"/>
            <param name="resid2" value="3"/>
            <param name="name2" value="C1"/>
            <param name="segid3" value="HET"/>
            <param name="resid3" value="3"/>
            <param name="name3" value="C2"/>
            <output name="output" file="Angle_Analysis_raw_data.tabular" />
        </test>
    </tests>
    <help><![CDATA[
.. class:: infomark

**What it does**
        
This tool calculates and plot angle between three atoms.

_____


.. class:: infomark

**Input**

       - Trajectory file  (DCD).
       - PDB file.
       - Segids, resids and names of the three atoms to calculate angles.
     
_____

        
.. class:: infomark

**Output**

       - Tab-separated file of raw data of angle between three atoms calculated for each frame.
       - Image (as png) of the time series graph.


    ]]></help>
    <expand macro="citations" />
</tool>