comparison NEQGamma.xml @ 1:afcb925def69 draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"

0:4f3222cb5cf6

<tool id="biomd_neqgamma" name="dcTMD friction correction" version="0.@TOOL_VERSION@+galaxy@VERSION_SUFFIX@">
    <description>for calculating friction and free energy profiles from TMD ensembles</description>
    <macros>
        <token name="@TOOL_VERSION@">1.5.2</token>
        <token name="@VERSION_SUFFIX@">0</token>
    </macros>
    <requirements>
        <requirement type="package" version="@TOOL_VERSION@">scipy</requirement>
        <requirement type="package" version="1.19.1">numpy</requirement>
        <requirement type="package" version="1.1.2">pandas</requirement>
    </requirements>
    <command><![CDATA[
        #for t in $xvgs:
            echo $t &>> ./xvgs.txt &&
        #end for

        <param label="Size of averaging window for displaying Gamma(x)" value="0" min="0" type="integer" name="av" argument="-av" help="Recommended: 4 to 20 per 100 data points."/>
        <param label="Sigma value for Gauss filter for displaying Gamma(x)" value="0" min="0" type="integer" name="sigma" argument="-sigma" help="Recommended: 4 per 100 data points."/>
    </inputs>
    <outputs>
        <collection name="outp_col" type="list" label="Free energy data">
            <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_outp\.txt$" ext="txt"/>
            <filter>json</filter>
        </collection>
        <collection name="outp_frict_col" type="list" label="Friction data">
            <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_ofrict\.txt$" ext="txt"/>
            <filter>json</filter>
        </collection>
        <data name="outp" from_work_dir="outp.txt" format="tabular" label="Free energy data">
            <filter>not json</filter>
        </data>

1:afcb925def69

<tool id="biomd_neqgamma" name="dcTMD friction correction" version="0.@TOOL_VERSION@+galaxy@VERSION_SUFFIX@">
    <description>for calculating friction and free energy profiles from TMD ensembles</description>
    <macros>
        <token name="@TOOL_VERSION@">1.5.2</token>
        <token name="@VERSION_SUFFIX@">1</token>
    </macros>
    <requirements>
        <requirement type="package" version="@TOOL_VERSION@">scipy</requirement>
        <requirement type="package" version="1.19.1">numpy</requirement>
        <requirement type="package" version="1.1.2">pandas</requirement>
        <requirement type="package" version="3.8">python</requirement>
    </requirements>
    <command><![CDATA[
        #for t in $xvgs:
            echo $t &>> ./xvgs.txt &&
        #end for

        <param label="Size of averaging window for displaying Gamma(x)" value="0" min="0" type="integer" name="av" argument="-av" help="Recommended: 4 to 20 per 100 data points."/>
        <param label="Sigma value for Gauss filter for displaying Gamma(x)" value="0" min="0" type="integer" name="sigma" argument="-sigma" help="Recommended: 4 per 100 data points."/>
    </inputs>
    <outputs>
        <collection name="outp_col" type="list" label="Free energy data">
            <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_outp\.txt$" ext="tabular"/>
            <filter>json</filter>
        </collection>
        <collection name="outp_frict_col" type="list" label="Friction data">
            <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_ofrict\.txt$" ext="tabular"/>
            <filter>json</filter>
        </collection>
        <data name="outp" from_work_dir="outp.txt" format="tabular" label="Free energy data">
            <filter>not json</filter>
        </data>