--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/MapAlignerPoseClustering.xml	Wed May 15 06:18:00 2019 -0400
@@ -0,0 +1,192 @@
+<?xml version='1.0' encoding='UTF-8'?>
+<!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTDConverter.-->
+<!--Proposed Tool Section: [Map Alignment]-->
+<tool id="MapAlignerPoseClustering" name="MapAlignerPoseClustering" version="2.3.0">
+  <description>Corrects retention time distortions between maps using a pose clustering approach.</description>
+  <macros>
+    <token name="@EXECUTABLE@">MapAlignerPoseClustering</token>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="references"/>
+  <expand macro="stdio"/>
+  <expand macro="requirements"/>
+  <command detect_errors="aggressive"><![CDATA[
+
+  #import re
+
+  mkdir -p ./results_trafoxml ./results_out &&
+  MapAlignerPoseClustering
+
+-in
+#for $infile in $param_in:
+    '$infile'
+#end for
+
+-out
+#for $infile in $param_in:
+  #set escaped_element_identifier = re.sub('[^\w\-\s]', '_', str($infile.element_identifier))
+  './results_out/${escaped_element_identifier}.${infile.extension}'
+#end for
+
+-trafo_out
+#for $infile in $param_in:
+  #set escaped_element_identifier = re.sub('[^\w\-\s]', '_', str($infile.element_identifier))
+  './results_trafoxml/${escaped_element_identifier}.trafoxml'
+#end for
+
+#if $param_reference_file:
+  -reference:file $param_reference_file
+#end if
+#if $param_reference_index:
+  -reference:index $param_reference_index
+#end if
+#if $param_algorithm_max_num_peaks_considered:
+  -algorithm:max_num_peaks_considered $param_algorithm_max_num_peaks_considered
+#end if
+#if $param_algorithm_superimposer_mz_pair_max_distance:
+  -algorithm:superimposer:mz_pair_max_distance $param_algorithm_superimposer_mz_pair_max_distance
+#end if
+#if $param_algorithm_superimposer_num_used_points:
+  -algorithm:superimposer:num_used_points $param_algorithm_superimposer_num_used_points
+#end if
+#if $param_algorithm_superimposer_scaling_bucket_size:
+  -algorithm:superimposer:scaling_bucket_size $param_algorithm_superimposer_scaling_bucket_size
+#end if
+#if $param_algorithm_superimposer_shift_bucket_size:
+  -algorithm:superimposer:shift_bucket_size $param_algorithm_superimposer_shift_bucket_size
+#end if
+#if $param_algorithm_pairfinder_second_nearest_gap:
+  -algorithm:pairfinder:second_nearest_gap $param_algorithm_pairfinder_second_nearest_gap
+#end if
+#if $param_algorithm_pairfinder_use_identifications:
+  -algorithm:pairfinder:use_identifications
+#end if
+#if $param_algorithm_pairfinder_ignore_charge:
+  -algorithm:pairfinder:ignore_charge
+#end if
+#if $param_algorithm_pairfinder_distance_RT_max_difference:
+  -algorithm:pairfinder:distance_RT:max_difference $param_algorithm_pairfinder_distance_RT_max_difference
+#end if
+#if $param_algorithm_pairfinder_distance_MZ_max_difference:
+  -algorithm:pairfinder:distance_MZ:max_difference $param_algorithm_pairfinder_distance_MZ_max_difference
+#end if
+#if $param_algorithm_pairfinder_distance_MZ_unit:
+  -algorithm:pairfinder:distance_MZ:unit
+  #if " " in str($param_algorithm_pairfinder_distance_MZ_unit):
+    "$param_algorithm_pairfinder_distance_MZ_unit"
+  #else
+    $param_algorithm_pairfinder_distance_MZ_unit
+  #end if
+#end if
+#if $adv_opts.adv_opts_selector=='advanced':
+    #if $adv_opts.param_force:
+  -force
+#end if
+    #if $adv_opts.param_algorithm_superimposer_rt_pair_distance_fraction:
+  -algorithm:superimposer:rt_pair_distance_fraction $adv_opts.param_algorithm_superimposer_rt_pair_distance_fraction
+#end if
+    #if $adv_opts.param_algorithm_superimposer_max_shift:
+  -algorithm:superimposer:max_shift $adv_opts.param_algorithm_superimposer_max_shift
+#end if
+    #if $adv_opts.param_algorithm_superimposer_max_scaling:
+  -algorithm:superimposer:max_scaling $adv_opts.param_algorithm_superimposer_max_scaling
+#end if
+    #if $adv_opts.param_algorithm_superimposer_dump_buckets:
+  -algorithm:superimposer:dump_buckets     "$adv_opts.param_algorithm_superimposer_dump_buckets"
+#end if
+    #if $adv_opts.param_algorithm_superimposer_dump_pairs:
+  -algorithm:superimposer:dump_pairs     "$adv_opts.param_algorithm_superimposer_dump_pairs"
+#end if
+    #if $adv_opts.param_algorithm_pairfinder_distance_RT_exponent:
+  -algorithm:pairfinder:distance_RT:exponent $adv_opts.param_algorithm_pairfinder_distance_RT_exponent
+#end if
+    #if $adv_opts.param_algorithm_pairfinder_distance_RT_weight:
+  -algorithm:pairfinder:distance_RT:weight $adv_opts.param_algorithm_pairfinder_distance_RT_weight
+#end if
+    #if $adv_opts.param_algorithm_pairfinder_distance_MZ_exponent:
+  -algorithm:pairfinder:distance_MZ:exponent $adv_opts.param_algorithm_pairfinder_distance_MZ_exponent
+#end if
+    #if $adv_opts.param_algorithm_pairfinder_distance_MZ_weight:
+  -algorithm:pairfinder:distance_MZ:weight $adv_opts.param_algorithm_pairfinder_distance_MZ_weight
+#end if
+    #if $adv_opts.param_algorithm_pairfinder_distance_intensity_exponent:
+  -algorithm:pairfinder:distance_intensity:exponent $adv_opts.param_algorithm_pairfinder_distance_intensity_exponent
+#end if
+    #if $adv_opts.param_algorithm_pairfinder_distance_intensity_weight:
+  -algorithm:pairfinder:distance_intensity:weight $adv_opts.param_algorithm_pairfinder_distance_intensity_weight
+#end if
+    #if $adv_opts.param_algorithm_pairfinder_distance_intensity_log_transform:
+  -algorithm:pairfinder:distance_intensity:log_transform
+  #if " " in str($adv_opts.param_algorithm_pairfinder_distance_intensity_log_transform):
+    "$adv_opts.param_algorithm_pairfinder_distance_intensity_log_transform"
+  #else
+    $adv_opts.param_algorithm_pairfinder_distance_intensity_log_transform
+  #end if
+#end if
+#end if
+ ]]>
+</command>
+  <inputs>
+    <param name="param_in" type="data" format="mzML,featureXML" multiple="true" label="Input files to align (all must have the same file type)" help="(-in) "/>
+    <param name="param_reference_file" type="data" format="mzML,featureXML" optional="True" label="File to use as reference (same file format as input files required)" help="(-file) "/>
+    <param name="param_reference_index" type="integer" min="0" optional="True" value="0" label="Use one of the input files as reference ('1' for the first file, etc.)" help="(-index) &lt;br&gt;If '0', no explicit reference is set - the algorithm will select a reference"/>
+    <param name="param_algorithm_max_num_peaks_considered" type="integer" min="-1" optional="True" value="1000" label="The maximal number of peaks/features to be considered per map" help="(-max_num_peaks_considered) To use all, set to '-1'"/>
+    <param name="param_algorithm_superimposer_mz_pair_max_distance" type="float" min="0.0" optional="True" value="0.5" label="Maximum of m/z deviation of corresponding elements in different maps" help="(-mz_pair_max_distance)  This condition applies to the pairs considered in hashing"/>
+    <param name="param_algorithm_superimposer_num_used_points" type="integer" min="-1" optional="True" value="2000" label="Maximum number of elements considered in each map (selected by intensity)" help="(-num_used_points)  Use this to reduce the running time and to disregard weak signals during alignment.  For using all points, set this to -1"/>
+    <param name="param_algorithm_superimposer_scaling_bucket_size" type="float" min="0.0" optional="True" value="0.005" label="The scaling of the retention time interval is being hashed into buckets of this size during pose clustering" help="(-scaling_bucket_size)  A good choice for this would be a bit smaller than the error you would expect from repeated runs"/>
+    <param name="param_algorithm_superimposer_shift_bucket_size" type="float" min="0.0" optional="True" value="3.0" label="The shift at the lower (respectively, higher) end of the retention time interval is being hashed into buckets of this size during pose clustering" help="(-shift_bucket_size)  A good choice for this would be about the time between consecutive MS scans"/>
+    <param name="param_algorithm_pairfinder_second_nearest_gap" type="float" min="1.0" optional="True" value="2.0" label="Only link features whose distance to the second nearest neighbors (for both sides) is larger by 'second_nearest_gap' than the distance between the matched pair itself" help="(-second_nearest_gap) "/>
+    <param name="param_algorithm_pairfinder_use_identifications" display="radio" type="boolean" truevalue="-algorithm:pairfinder:use_identifications" falsevalue="" checked="false" optional="True" label="Never link features that are annotated with different peptides (features without ID's always match; only the best hit per peptide identification is considered)" help="(-use_identifications) "/>
+    <param name="param_algorithm_pairfinder_ignore_charge" display="radio" type="boolean" truevalue="-algorithm:pairfinder:ignore_charge" falsevalue="" checked="false" optional="True" label="false [default]: pairing requires equal charge state (or at least one unknown charge '0'); true: Pairing irrespective of charge state" help="(-ignore_charge) "/>
+    <param name="param_algorithm_pairfinder_distance_RT_max_difference" type="float" min="0.0" optional="True" value="100.0" label="Never pair features with a larger RT distance (in seconds)" help="(-max_difference) "/>
+    <param name="param_algorithm_pairfinder_distance_MZ_max_difference" type="float" min="0.0" optional="True" value="0.3" label="Never pair features with larger m/z distance (unit defined by 'unit')" help="(-max_difference) "/>
+    <param name="param_algorithm_pairfinder_distance_MZ_unit" display="radio" type="select" optional="False" value="Da" label="Unit of the 'max_difference' paramete" help="(-unit) ">
+      <option value="Da" selected="true">Da</option>
+      <option value="ppm">ppm</option>
+    </param>
+    <expand macro="advanced_options">
+      <param name="param_force" display="radio" type="boolean" truevalue="-force" falsevalue="" checked="false" optional="True" label="Overwrite tool specific checks" help="(-force) "/>
+      <param name="param_algorithm_superimposer_rt_pair_distance_fraction" type="float" min="0.0" max="1.0" optional="True" value="0.1" label="Within each of the two maps, the pairs considered for pose clustering must be separated by at least this fraction of the total elution time interval (i.e., max - min)" help="(-rt_pair_distance_fraction)  "/>
+      <param name="param_algorithm_superimposer_max_shift" type="float" min="0.0" optional="True" value="1000.0" label="Maximal shift which is considered during histogramming (in seconds)" help="(-max_shift)  This applies for both directions"/>
+      <param name="param_algorithm_superimposer_max_scaling" type="float" min="1.0" optional="True" value="2.0" label="Maximal scaling which is considered during histogramming" help="(-max_scaling)  The minimal scaling is the reciprocal of this"/>
+      <param name="param_algorithm_superimposer_dump_buckets" type="text" size="30" label="[DEBUG] If non-empty, base filename where hash table buckets will be dumped to" help="(-dump_buckets)  A serial number for each invocation will be appended automatically">
+        <sanitizer>
+          <valid initial="string.printable">
+            <remove value="'"/>
+            <remove value="&quot;"/>
+          </valid>
+        </sanitizer>
+      </param>
+      <param name="param_algorithm_superimposer_dump_pairs" type="text" size="30" label="[DEBUG] If non-empty, base filename where the individual hashed pairs will be dumped to (large!)" help="(-dump_pairs)  A serial number for each invocation will be appended automatically">
+        <sanitizer>
+          <valid initial="string.printable">
+            <remove value="'"/>
+            <remove value="&quot;"/>
+          </valid>
+        </sanitizer>
+      </param>
+      <param name="param_algorithm_pairfinder_distance_RT_exponent" type="float" min="0.0" optional="True" value="1.0" label="Normalized RT differences ([0-1], relative to 'max_difference') are raised to this power (using 1 or 2 will be fast, everything else is REALLY slow)" help="(-exponent) "/>
+      <param name="param_algorithm_pairfinder_distance_RT_weight" type="float" min="0.0" optional="True" value="1.0" label="Final RT distances are weighted by this facto" help="(-weight) "/>
+      <param name="param_algorithm_pairfinder_distance_MZ_exponent" type="float" min="0.0" optional="True" value="2.0" label="Normalized ([0-1], relative to 'max_difference') m/z differences are raised to this power (using 1 or 2 will be fast, everything else is REALLY slow)" help="(-exponent) "/>
+      <param name="param_algorithm_pairfinder_distance_MZ_weight" type="float" min="0.0" optional="True" value="1.0" label="Final m/z distances are weighted by this facto" help="(-weight) "/>
+      <param name="param_algorithm_pairfinder_distance_intensity_exponent" type="float" min="0.0" optional="True" value="1.0" label="Differences in relative intensity ([0-1]) are raised to this power (using 1 or 2 will be fast, everything else is REALLY slow)" help="(-exponent) "/>
+      <param name="param_algorithm_pairfinder_distance_intensity_weight" type="float" min="0.0" optional="True" value="0.0" label="Final intensity distances are weighted by this facto" help="(-weight) "/>
+      <param name="param_algorithm_pairfinder_distance_intensity_log_transform" display="radio" type="select" optional="False" value="disabled" label="Log-transform intensities?" help="(-log_transform) If disabled, d = |int_f2 - int_f1| / int_max. If enabled, d = |log(int_f2 + 1) - log(int_f1 + 1)| / log(int_max + 1))">
+        <option value="enabled">enabled</option>
+        <option value="disabled" selected="true">disabled</option>
+      </param>
+    </expand>
+    </inputs>
+    <outputs>
+        <collection name="out" type="list">
+            <discover_datasets pattern="__designation_and_ext__" directory="results_out"/>
+        </collection>
+
+        <collection name="trafo_out" type="list">
+            <discover_datasets pattern="__designation_and_ext__" directory="results_trafoxml"/>
+        </collection>
+    </outputs>
+    <help>Corrects retention time distortions between maps using a pose clustering approach.
+
+For more information, visit https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/2.3.0/html/TOPP_MapAlignerPoseClustering.html</help>
+</tool>