<tool id="prepare_box" name="Calculate the box parameters for an AutoDock Vina" version="0.1.0">
    <description>job from an input mol file (confounding box)</description>
    <requirements>
        <requirement type="package" version="2019.03.1.0">rdkit</requirement>
        <requirement type="package" version="1.16.2">numpy</requirement>
    </requirements>
    <command detect_errors="exit_code"><![CDATA[
        python '$__tool_directory__/calc_vina_box_params.py'
        --ligand '$input1'
        --config '$output1'
        --bufx '$bufx'
        --bufy '$bufy'
        --bufz '$bufz'
        --exh '$exh'
        #if $seed_value:
            --seed '$seed_value'
        #end if
    ]]></command>
    <inputs>
        <param type="data" name="input1" format="mol" label="Input ligand"
            help="The input ligand (mol file)"/>
        <param name="bufx" type="float" value="0" label="x-axis buffer"
            help="Buffer in the x direction (in angs.)"/>
        <param name="bufy" type="float" value="0" label="y-axis buffer"
            help="Buffer in the y direction (in angs.)"/>
        <param name="bufz" type="float" value="0" label="z-axis buffer"
            help="Buffer in the z direction (in angs.)"/>
        <param name="exh" type="integer" value="0" label="Exhaustiveness"
            help="Number of poses to return from docking job"/>
        <!-- <param name="seed" type="boolean" label="Specify random seed for simulation reproducibility?"/> -->
        <param type="integer" name="seed_value" optional="true" label="Random seed (optional)" 
            help="Choose a seed value; if none is selected, a seed will be chosen randomly"/>
    </inputs>
    <outputs>
        <data name="output1" format="txt" />
    </outputs>
    <tests>
        <test>
            <param name="input1" value="NUDT5A-x0114_2.mol" />
            <param name="bufx" value="1" />
            <param name="bufy" value="2" />
            <param name="bufz" value="3" />
            <param name="exh" value="10" />
            <param name="seed_value" value="1" />
            <output name="output1" file="box_params.txt" />
        </test>
    </tests>
    <help>
<![CDATA[

.. class:: infomark

**Description**

This tool calculates a confounding box around an input ligand (mol file), and
uses it to generate the input parameters for an autodock vina job.

The output file can be fed into the autodock vina tool as an alternative to creating the
parameter file manually.

-----

.. class:: infomark

**Inputs:**

This tool requires:

* An input ligand - This should be a mol file representing the ligand you wish to dock. This should be derived from the file you use to prepare the ligand for the docking job (see prepare ligand tool).

* (OPTIONAL) Buffers for each direction (x,y,z), which defaults to 0 Å. This value will be added to the confounding box that the tool generates in each respective direction. We recommend that you visualise the calculated box from an initial run of this tool, and calculate the expansion needed in each direction to cover the area of the binding site you wish to explore.


-----

.. class:: infomark

**Output:**

The output for this tool is a txt file containing the parameters needed to run an autodock
vina docking calculation with the docking tool. For example: ::

    size_x =  12.443000000000001
    size_y =  11.888
    size_z =  9.290999999999997
    center_x =  -29.8395
    center_y =  4.364
    center_z =  -64.5925
    num_modes = 9999
    energy_range = 9999
    exhaustiveness = 10
    cpu = 4
    seed = 1

The values for num_modes, energy range, cpu and seed are set to default values here.

This file can be used as the box parameter for the docking tool.

]]>
    </help>
    <citations>
        <citation type="bibtex">
            @article{rdkit,
                author = {Greg Landrum},
                title = {RDKit: Open-source cheminformatics},
                url ={http://www.rdkit.org}
            }</citation>
    </citations>
</tool>