Mercurial > repos > chemteam > gmx_em

changeset 11:dc98e5c8165a draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3846f6c5a15ba0586afbd5c901229e237a4e4f17"
author chemteam
date Fri, 08 May 2020 07:36:01 -0400
parents eb6564a60136
children 55918daa5651
files macros.xml minim.xml test-data/md_0_1.tabular
diffstat 3 files changed, 35 insertions(+), 4 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Wed Apr 15 14:14:54 2020 -0400
+++ b/macros.xml	Fri May 08 07:36:01 2020 -0400
@@ -1,5 +1,5 @@
 <macros>
-    <token name="@VERSION@">2019.1.4</token>
+    <token name="@VERSION@">2019.1.5</token>
     <xml name="requirements">
         <requirements>
             <requirement type="package" version="2019.1">gromacs</requirement>
--- a/minim.xml	Wed Apr 15 14:14:54 2020 -0400
+++ b/minim.xml	Fri May 08 07:36:01 2020 -0400
@@ -83,6 +83,7 @@
     </inputs>
     <outputs>
         <data name="output1" format="gro" from_work_dir="em.gro"/>
+        <data name="output2" format="edr" from_work_dir="em.edr"/>
         <expand macro="log_outputs" />
     </outputs>
     <tests>
@@ -98,15 +99,34 @@
             <param name="md_steps" value="50000" />
             <param name="emtol" value="1000.0" />
             <param name="emstep" value="0.01" />
-
-            <output name="output1" file="em.gro" ftype="gro" compare="sim_size"/>
+            <output name="output1" ftype="gro" >
+                <assert_contents>
+                    <has_size value="1726975" />
+                </assert_contents>
+            </output>
+            <output name="output2" ftype="edr" >
+                <assert_contents>
+                    <!-- this binary can vary in size a lot unfortunately -->
+                    <has_size value="50000" delta="10000" />
+                </assert_contents>
+            </output>
         </test>
         <test>
             <param name="gro_input" value="solv_ions.gro" />
             <param name="top_input" value="topol_solv.top" />
             <param name="mdpfile" value="custom" />
             <param name="mdp_input" value="minim.mdp" />
-            <output name="output1" file="em.gro" ftype="gro" compare="sim_size"/>
+            <output name="output1" ftype="gro" >
+                <assert_contents>
+                    <has_size value="1726975" />
+                </assert_contents>
+            </output>
+            <output name="output2" ftype="edr" >
+                <assert_contents>
+                    <!-- this binary can vary in size a lot unfortunately -->
+                    <has_size value="50000" delta="10000" />
+                </assert_contents>
+            </output>
         </test>
 
     </tests>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/md_0_1.tabular	Fri May 08 07:36:01 2020 -0400
@@ -0,0 +1,11 @@
+0.000000	-593300.312500	-497358.281250	300.761719
+0.100000	-592522.125000	-497450.843750	298.032074
+0.200000	-593496.500000	-497942.718750	299.544647
+0.300000	-593921.062500	-497878.187500	301.077850
+0.400000	-593262.062500	-497926.406250	298.860870
+0.500000	-593674.437500	-498809.312500	297.385773
+0.600000	-594222.062500	-498825.562500	299.051605
+0.700000	-593496.625000	-498020.125000	299.302399
+0.800000	-593813.875000	-498131.031250	299.949219
+0.900000	-594351.437500	-498515.812500	300.428131
+1.000000	-595232.000000	-499672.000000	299.564087