<tool id="NmrBucketing" name="NMR_Bucketing" version="1.0.4">

    <description> Bucketing and integration of NMR Bruker raw data</description>

    <requirements>
	    <requirement type="package" version="1.1_4">r-batch</requirement>
	    <requirement type="package" version="1.8.8">r-pracma</requirement>
    </requirements>

    <stdio>
        <exit_code range="1:" level="fatal" />
    </stdio>

    <command>
        Rscript '$__tool_directory__/NmrBucketing_wrapper.R'

        #if $inputs.input == "tsv_file":
            tsvfile '$inputs.tsv_file'
        #elif $inputs.input == "zip_file":
            zipfile '$inputs.zip_file'
        #end if


        ## Bucket width
        bucket_width $bucket_width

        ## Spectra borders
        left_border $left_border
        right_border $right_border


        ## Spectra representation
        graphType $graphType

        ## Exclusion zone
        zone_exclusion_choices.choice ${zone_exclusion_choices.choice}
        #if str($zone_exclusion_choices.choice) == 'yes':
            #for $i in $zone_exclusion_choices.conditions:
                zone_exclusion_left ${i.zone_exclusion_left}
                zone_exclusion_right ${i.zone_exclusion_right}
            #end for
        #end if

        ## Outputs
        logOut log.log
        dataMatrixOut '$dataMatrixOut'
        sampleOut '$sampleOut'
        variableOut '$variableOut'
        graphOut '$graphOut'; cat log.log
    </command>

    <inputs>
        <conditional name="inputs">
            <param name="input" type="select" label="Choose your inputs method" >
                <option value="zip_file" selected="true">Zip file from your history containing your Bruker directories</option>
                <option value="tsv_file">Tsv file containing preprocessed spectra (from your history)</option>
            </param>
            <when value="zip_file">
                <param name="zip_file" type="data" format="no_unzip.zip" label="Zip file" />
            </when>
            <when value="tsv_file">
                <param name="tsv_file" type="data" format="tabular" label="Tsv file" />
            </when>
        </conditional>

        <param name="bucket_width" label="Bucket width" type="float" value="0.04" help="Default value is 0.04 ppm"/>

        <param name="left_border" label="Left Border" type="float" value="10.0" size="10" help="Default value is 10 ppm"/>
        <param name="right_border" label="Right Border" type="float" value="0.5" size="10" help="Default value is 0.5 ppm"/>

        <conditional name="zone_exclusion_choices">
            <param name="choice" type="select" label="Exclusion zone(s)" help="Choose if you want to exclude particular zone(s)" >
                <option value="yes" > yes </option>
                <option value="no" selected="true"> no </option>
            </param>
            <when value="yes">
                <repeat name="conditions" title="exclusion zones">
                    <param name="zone_exclusion_left" label="Left exclusion zone border" type="float" value="10.0" />
                    <param name="zone_exclusion_right" label="Right exclusion zone border" type="float" value="10.0" />
                </repeat>
            </when>
            <when value="no">
            </when>
        </conditional>

        <param name="graphType" label="Spectra representation" type="select" help="Select 'None' for no representation,'Overlay' to overlay all spectra on a unique chart and 'One per individual' to generate an individual chart for each observation">
            <option value="None"> none </option>
            <option value="Overlay"> Overlay </option>
            <option value="One_per_individual"> One_per_individual </option>
        </param>

    </inputs>

    <outputs>
        <data format="tabular" name="sampleOut" label="${tool.name}_sampleMetadata" />
        <data format="tabular" name="variableOut" label="${tool.name}_variableMetadata" />
        <data format="tabular" name="dataMatrixOut" label="${tool.name}_bucketedData" />
        <data format="pdf" name="graphOut" label="${tool.name}_spectra" >
            <filter> graphType != "None" </filter>
        </data>
    </outputs>

    <tests>
        <test>
            <param name="inputs|input" value="zip_file" />
            <param name="inputs|zip_file" value="MTBLS1.zip"  ftype="zip" />
            <param name="bucket_width" value="0.01"  ftype="zip" />
            <param name="left_border" value="9.3" />
            <param name="right_border" value="0.8" />
            <param name="zone_exclusion_choices|choice" value="yes" />
            <param name="zone_exclusion_choices|conditions_0|zone_exclusion_left" value="6.0" />
            <param name="zone_exclusion_choices|conditions_0|zone_exclusion_right" value="4.24" />
            <param name="zone_exclusion_choices|conditions_1|zone_exclusion_left" value="3.99" />
            <param name="zone_exclusion_choices|conditions_1|zone_exclusion_right" value="3.19" />
            <param name="graphType" value="Overlay" />
            <output name="dataMatrixOut" file="MTBLS1_bucketedData.tabular" />
            <output name="sampleOut" file="MTBLS1_sampleMetadata.tabular" />
            <output name="variableOut" file="MTBLS1_variableMetadata.tabular" />
        </test>
    </tests>

    <help>

.. class:: infomark

**Authors** Marie Tremblay-Franco (marie.tremblay-franco@toulouse.inra.fr), Marion Landi (marion.landi@clermont.inra.fr) and Franck Giacomoni (fgiacomoni@clermont.inra.fr)


=============
NMR Bucketing
=============

-----------
Description
-----------

Bucketing / Binning (spectra segmentation in fixed-size windows) and integration (sum of absolute intensities inside each bucket) to preprocess NMR data

-----------------
Workflow position
-----------------

**Upstream tools**

========================= ============================ =======
Name                      output file                  format
========================= ============================ =======
NMRAlignment              NMR_Alignment_alignedSpectra tsv
========================= ============================ =======

**Downstream tools**

+---------------------------+----------------------+--------+
| Name                      | Output file          | Format |
+===========================+======================+========+
|NmrNormalization           | dataMatrix.tsv       | Tabular|
+---------------------------+----------------------+--------+
|Univariate                 | variableMetadata.tsv | Tabular|
+---------------------------+----------------------+--------+
|Multivariate               | sampleMetadata.tsv   | Tabular|
+---------------------------+----------------------+--------+
|                           | variableMetadata.tsv | Tabular|
+---------------------------+----------------------+--------+


-----------
Input files
-----------

+---------------------------+------------+
| Parameter : num + label   |   Format   |
+===========================+============+
| 1 : Choose your inputs    |   zip      |
+---------------------------+------------+
| 1 : Choose your inputs    |   tsv      |
+---------------------------+------------+

**Choose your inputs**

You have three methods for your inputs:

| Zip file (recommended): You can put a zip file containing your inputs as raw Bruker files: myinputs.zip (containing all your conditions as sub-directories).
| Tsv file: You can put a tsv file containing your inputs as preprocessed spectra: myinputs.tsv (containing all your conditions in columns and chemical shifts in rows).

.. image:: ./static/images/Mth_Architecture_Repertoire_Bruker.png
:width: 800

----------
Parameters
----------

Bucket width
| size of windows
|

Left limit
| Upper boundary: values greater than this value are not used in the bucketing. Default value is 10.0 ppm
|

Right limit
| Lower boundary: values lower than this value are not used in the bucketing. Default value is 0.5 ppm
|

Exclusion zone(s)
| Spectral regions to exclude, water, solvents, ... resonance
| If YES: parameters **Lower exclusion zone** and **Upper exclusion zone** are visible,
| If NO: no zone to exclude
| Default value is NO
|

Left exclusion zone
| Upper boundary of exclusion zone
|

Right exclusion zone
| Lower boundary of exclusion zone

| *Notes:*
| - these parameters can be used several times using the "Add new exclusion zones" button
|

Spectra representation:
| Graphical chart of bucketed and integrated raw files
| If "Overlay": the n (sample number) spectra are overlaid on the same figure
| If "One_per_individual": pdf file includes n pages (1 per sample)
|


------------
Output files
------------


bucketedData.tsv
| tabular output
| Data matrix with p rows (buckets) and n columns (samples) containing the intensities
|

sampleMetadata.tsv
| tabular output
| file with n rows (samples) and 2 columns containing sample identifier (rownames) and sample order: the rownames of sampleMetadata must be identical to the colnames of the bucketedData. Can add columns with numeric and/or character sample metadata. This file is optional in the normalization step and mandatory in the statistical analysis step of the workflow.
|

variableMetadata.tsv
| tabular output
| file with p rows (buckets) and 2 columns containing variable identifier (rownames) and bucket order: the rownames of variableMetadata must be identical to the rownames of the bucketedData. Can add columns with numeric and/or character variable metadata. This file is mandatory in the statistical analysis step of the workflow.
|

spectra.pdf
| pdf output
| Graphical chart of bucketed and integrated data
|


---------------------------------------------------

---------------
Working example
---------------


.. class:: warningmark

Under construction

.. image:: ./static/images/Mth_Travaux.png
:width: 100

---------------------------------------------------

Changelog/News
--------------

**Version 1.0.4 - 21/04/2017**

- IMPROVEMENT: Add “zoomed” representations of bucketed spectra, depending on exclusion zone borders

**Version 1.0.3 - 24/10/2016**

- ENHANCEMENT: add possibility of bucketing processed files (upstream tools)

**Version 1.0.2 - 12/08/2016**

- ENHANCEMENT: x-axis customization: add chemical shift labels

**Version 1.0.1 - 04/04/2016**

- TEST: refactoring to pass planemo test using conda dependencies


**Version 2015-01-08 - 08/01/2015**

    </help>
    <citations>
        <citation type="doi">10.1093/bioinformatics/btu813</citation>
    </citations>
</tool>