comparison energy.xml @ 11:58c3e6711e94 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 0941b05e72c90bcf5521efa52767390864be5033"

10:dae135dfd519

<tool id="gmx_energy" name="Extract energy components with GROMACS" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
    <macros>
        <import>macros.xml</import>
        <token name="@GALAXY_VERSION@">0</token>
    </macros>

    <expand macro="requirements" />

    <command detect_errors="exit_code"><![CDATA[

        </param>
        <param argument="fmt" type='select' label="Output format" help="Format for output; either standard GROMACS XVG, or Galaxy tabular file.">
            <option value="xvg">GROMACS XVG format</option>
            <option value="tabular" selected="true">Galaxy tabular</option>
        </param>

    <expand macro="log" />

    </inputs>
    <outputs>
        <data name="output1" format="xvg" from_work_dir="energy.xvg">
            <filter>fmt == 'xvg'</filter>
        </data>
        <data name="output2" format="tabular" from_work_dir="energy.tabular">
            <filter>fmt == 'tabular'</filter>
        </data>
        <expand macro="log_outputs" />
    </outputs>
    <tests>
        <test>
            <param name="edr_input" value="outp.edr" />

11:58c3e6711e94

<tool id="gmx_energy" name="Extract energy components with GROMACS" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
    <macros>
        <import>macros.xml</import>
        <token name="@GALAXY_VERSION@">1</token>
    </macros>

    <expand macro="requirements" />

    <command detect_errors="exit_code"><![CDATA[

        </param>
        <param argument="fmt" type='select' label="Output format" help="Format for output; either standard GROMACS XVG, or Galaxy tabular file.">
            <option value="xvg">GROMACS XVG format</option>
            <option value="tabular" selected="true">Galaxy tabular</option>
        </param>
        <expand macro="xvg_or_tab" />
        <expand macro="log" />

    </inputs>
    <outputs>
        <expand macro="xvg_or_tab_outputs" name="energy" label="GROMACS energy components on ${on_string}"/>
        <expand macro="log_outputs" />
    </outputs>
    <tests>
        <test>
            <param name="edr_input" value="outp.edr" />