Mercurial > repos > chemteam > mdanalysis_endtoend

diff macros.xml @ 0:78aa3659fcd1 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
author chemteam
date Mon, 24 Aug 2020 16:47:23 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Mon Aug 24 16:47:23 2020 -0400
@@ -0,0 +1,43 @@
+<macros>
+    <token name="@TOOL_VERSION@">1.0.0</token>
+    <xml name="requirements">
+        <requirements>
+            <requirement type="package" version="@TOOL_VERSION@">mdanalysis</requirement>
+            <yield/>
+        </requirements>
+    </xml>
+    <xml name="analysis_inputs">
+        <param format="dcd,xtc" name="trajin" type="data" label="DCD/XTC trajectory input" />
+        <param format="pdb,gro" name="strin" type="data" label="PDB/GRO input" />
+        <yield/>
+    </xml>
+    <xml name="sanitizer">
+        <sanitizer invalid_char="">
+            <valid initial="string.ascii_letters,string.digits" />
+        </sanitizer>
+        <yield/>
+    </xml>
+    <xml name="sanitizer_resids">
+        <sanitizer invalid_char="">
+            <valid initial="string.digits" />
+        </sanitizer>
+        <yield/>
+    </xml>
+    <xml name="tests_inputs">
+        <param name="trajin" value="test.dcd" ftype="dcd" />
+        <param name="strin" value="test.pdb" ftype="pdb" />
+        <yield/>
+    </xml>
+    <xml name="tests_inputs_gmx">
+        <param name="trajin" value="test.xtc" ftype="xtc" />
+        <param name="strin" value="test.gro" ftype="gro" />
+        <yield/>
+    </xml>
+    <xml name="citations">
+        <citations>
+            <citation type="doi">10.1093/bioinformatics/btz107</citation>
+            <citation type="doi">10.1002/jcc.21787</citation>
+            <yield/>
+        </citations>
+    </xml>
+</macros>