comparison rnaheat.xml @ 0:78d673470d45 draft

Imported from capsule None

0:78d673470d45

<tool id="rnaheat" name="RNAheat" version="2.1.6.0">
    <description>Calculate energies of RNA in a temperature range</description>
    <expand macro="requirements" />
    <expand macro="version_command" />
    <expand macro="stdio" />
    <macros>
        <token name="@EXECUTABLE@">RNAheat</token>
        <import>macros.xml</import>
    </macros>
    <command>
<![CDATA[
        RNAheat < $input > $output
        --Tmin $tmin --Tmax $tmax -d$dangling --stepsize=$stepsize --ipoints=$ipoints
        #if $varExists('$advancedOptions.noconversion')
            $advancedOptions.noconversion
            $advancedOptions.nolp
            $advancedOptions.nogu
            $advancedOptions.noclosinggu
            $advancedOptions.notetra
        #end if
]]>
    </command>

    <inputs>
        <param format="fasta" name="input" type="data" label="Input file"/>
        <param name="tmin" size="6" type="float" value="0.0" label="minimal temperature [°C]" help="--Tmin"/>
        <param name="tmax" size="6" type="float" value="100.0" label="maximal temperature [°C]" help="--Tmax"/>
        <param name="stepsize" size="6" type="float" value="1.0" label="stepsize [°C]" help="--stepsize"/>
        <param name="ipoints" size="3" type="integer" value="2" label="data points to fit parabola to: 2*value+1" help="--ipoints"/>
        <param name="dangling" type="select" label="how to treat dangling end energies" help="-d">
            <option value="0">0: ignore dangling ends</option>
            <option value="1">1: unpaired bases participate in one dangling end only</option>
            <option value="2" selected="True">2: unpaired bases participate in all dangling ends</option>
            <option value="3">3: allow coaxial stacking</option>
        </param>

        <conditional name="advancedOptions">
            <param name="advancedSelector" type="select" label="advanced options">
                <option value="basic">basic Options</option>
                <option value="advanced">advanced Options</option>
            </param>
            <when value="advanced">
                <param name="noconversion" type="boolean" truevalue="--noconv" falsevalue="" checked="false" label="no conversion" help="--noconv  do not convert thymine to uracile (T -> U)."/>
                <param name="nolp" type="boolean" truevalue="--noLP" falsevalue="" checked="false" label="No lonely pairs" help="--noLP  don't allow lonely pairs."/>
                <param name="nogu" type="boolean" truevalue="--noGU" falsevalue="" checked="false" label="No GU pairing" help="--noGU  don't allow pairing of G and U."/>
                <param name="noclosinggu" type="boolean" truevalue="--noClosingGU" falsevalue="" checked="false" label="No GU pairing at the ends" help="--noClosingGU  don't allow pairing of G and U at the ends of helices."/>
                <param name="notetra" type="boolean" truevalue="--noTetra" falsevalue="" checked="false" label="No stabilization for loops, hairpins etc." help="--noTetra"/>
            </when>
        </conditional>
    </inputs>
    <outputs>
        <data format="txt" name="output"/>
    </outputs>
    <tests>
    </tests>
    <help>
<![CDATA[
**RNAheat**

Calculates the specific heat of RNA sequences in the temperature range t1 to t2, from the partition function by numeric differentiation. The program fits a parabola to 2*ipoints+1 data points to calculate 2nd derivatives. Increasing this parameter produces a smoother curve.


-----

**Input format**

RNAheat requires one input file Fasta format.


------

**Outputs**

The result is written as a list of pairs of temperature in C and specific heat in Kcal/(Mol*K) for each sequence in the input file.


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