diff spring_cross.xml @ 0:dbbcc7cd889f draft

"planemo upload commit 6158473dbced09024b0a805a7df2c93d47705d87"
author guerler
date Tue, 23 Mar 2021 13:55:42 +0000
parents
children 3175a61346e8
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/spring_cross.xml	Tue Mar 23 13:55:42 2021 +0000
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+<tool id="spring_cross" name="SPRING Cross" license="MIT" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="20.01">
+    <description>reference builder</description>
+    <macros>
+        <import>macros.xml</import>
+    </macros>
+    <expand macro="requirements" />
+    <command detect_errors="exit_code"><![CDATA[
+    spring_cross.py
+        @pdb_source@
+        -o '$output'
+        -g '$log'
+    ]]></command>
+    <inputs>
+        <expand macro="pdb_source" />
+        <expand macro="logfile" />
+    </inputs>
+    <outputs>
+        <data format="tabular" name="output" label="SPRING Cross Reference" />
+        <data format="txt" name="log" label="SPRING Cross Log">
+            <filter>logfile</filter>
+        </data>
+    </outputs>
+    <tests>
+        <test expect_num_outputs="1">
+            <conditional name="pdb_source">
+                <param name="pdb_source_selector" value="history" />
+                <param name="ffindex" value="cross/pdb.ffindex" />
+                <param name="ffdata" value="cross/pdb.ffdata" />
+            </conditional>
+            <param name="logfile" value="false" />
+            <output name="output" file="cross/reference.tabular" />
+        </test>
+        <test expect_num_outputs="2">
+            <conditional name="pdb_source">
+                <param name="pdb_source_selector" value="indexed" />
+                <param name="pdb" value="pdb01_cross" />
+            </conditional>
+            <param name="logfile" value="true" />
+            <output name="output" file="cross/reference.tabular" />
+        </test>
+    </tests>
+    <help><![CDATA[
+
+**What it does**
+
+Creates a 2-column cross reference between a list of input chains and all interacting chains found in the provided PDB database.
+This reference is required as input for the SPRING min-Z calculator.
+
+    ]]></help>
+    <expand macro="citations" />
+</tool>