# HG changeset patch
# User chemteam
# Date 1547367800 18000
# Node ID 57a3d6f94bcd875485ebd1196e319f28afbfab07
# Parent  0315b541c74dad440dd91a7beb16a512ceb60ffe
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 8e1fece3eaef36823e90f5d10f8bb8b809544c55

diff -r 0315b541c74d -r 57a3d6f94bcd rdf.xml
--- a/rdf.xml	Thu Dec 20 06:48:45 2018 -0500
+++ b/rdf.xml	Sun Jan 13 03:23:20 2019 -0500
@@ -46,15 +46,17 @@
             <param name="name1" value="OE2"/>
             <param name="segid2" value="HET"/>
             <param name="resid2" value="3"/>
-            <param name="name1" value="C1"/>
+            <param name="name2" value="C1"/>
             <param name="nbins" value="100"/>
             <param name="start" value="0.0"/>
             <param name="end" value="5.0"/>
             <output name="output">
               <assert_contents>
                 <has_n_columns n="2" />
+                <not_has_text text="nan" />
+                <has_line_matching expression="3.625\s+5171.93.*" />
               </assert_contents>
-             </output>
+            </output>
         </test>
     </tests>
     <help><![CDATA[
diff -r 0315b541c74d -r 57a3d6f94bcd test-data/Angle_Analysis_raw_data.csv
--- a/test-data/Angle_Analysis_raw_data.csv	Thu Dec 20 06:48:45 2018 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,15 +0,0 @@
-0.0	70.84918975830078
-1.0	70.97154998779297
-2.0	70.3709716796875
-3.0	70.12692260742188
-4.0	71.15946197509766
-5.0	71.91361999511719
-6.0	71.91268920898438
-7.0	71.97418212890625
-8.0	72.15215301513672
-9.0	72.30829620361328
-10.0	71.52912139892578
-11.0	81.56575775146484
-12.0	73.46330261230469
-13.0	67.04185485839844
-14.0	70.07105255126953
diff -r 0315b541c74d -r 57a3d6f94bcd test-data/Angle_Analysis_raw_data.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Angle_Analysis_raw_data.tabular	Sun Jan 13 03:23:20 2019 -0500
@@ -0,0 +1,15 @@
+0.0	70.84918975830078
+1.0	70.97154998779297
+2.0	70.3709716796875
+3.0	70.12692260742188
+4.0	71.15946197509766
+5.0	71.91361999511719
+6.0	71.91268920898438
+7.0	71.97418212890625
+8.0	72.15215301513672
+9.0	72.30829620361328
+10.0	71.52912139892578
+11.0	81.56575775146484
+12.0	73.46330261230469
+13.0	67.04185485839844
+14.0	70.07105255126953
diff -r 0315b541c74d -r 57a3d6f94bcd test-data/Dihedral_analysis_raw_data.csv
--- a/test-data/Dihedral_analysis_raw_data.csv	Thu Dec 20 06:48:45 2018 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,15 +0,0 @@
-0.0	-61.75347431106646
-1.0	-63.57940223575045
-2.0	-64.3468375822089
-3.0	-64.2932006449013
-4.0	-66.17815780069928
-5.0	-64.57418410935712
-6.0	-63.95470182210953
-7.0	-63.215898370961455
-8.0	-63.05227933072821
-9.0	-63.350881174296354
-10.0	-64.12889787645014
-11.0	-59.11099982465991
-12.0	-76.10678081593274
-13.0	-74.55530125465415
-14.0	-71.01850912317343
diff -r 0315b541c74d -r 57a3d6f94bcd test-data/Dihedral_analysis_raw_data.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Dihedral_analysis_raw_data.tabular	Sun Jan 13 03:23:20 2019 -0500
@@ -0,0 +1,15 @@
+0.0	-61.75347431106646
+1.0	-63.57940223575045
+2.0	-64.3468375822089
+3.0	-64.2932006449013
+4.0	-66.17815780069928
+5.0	-64.57418410935712
+6.0	-63.95470182210953
+7.0	-63.215898370961455
+8.0	-63.05227933072821
+9.0	-63.350881174296354
+10.0	-64.12889787645014
+11.0	-59.11099982465991
+12.0	-76.10678081593274
+13.0	-74.55530125465415
+14.0	-71.01850912317343
diff -r 0315b541c74d -r 57a3d6f94bcd test-data/Distance_Analysis_raw_data.csv
--- a/test-data/Distance_Analysis_raw_data.csv	Thu Dec 20 06:48:45 2018 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,15 +0,0 @@
-0	 3.8900816
-1	 3.7835152
-2	 3.7693398
-3	 3.7851017
-4	 3.6331043
-5	 3.6525044
-6	 3.684632
-7	 3.7285593
-8	 3.7090275
-9	 3.6880326
-10	 3.7261977
-11	 3.4300115
-12	 3.3902843
-13	 3.3456264
-14	 3.2583153
diff -r 0315b541c74d -r 57a3d6f94bcd test-data/Distance_Analysis_raw_data.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Distance_Analysis_raw_data.tabular	Sun Jan 13 03:23:20 2019 -0500
@@ -0,0 +1,15 @@
+0	 3.8900816
+1	 3.7835152
+2	 3.7693398
+3	 3.7851017
+4	 3.6331043
+5	 3.6525044
+6	 3.684632
+7	 3.7285593
+8	 3.7090275
+9	 3.6880326
+10	 3.7261977
+11	 3.4300115
+12	 3.3902843
+13	 3.3456264
+14	 3.2583153
diff -r 0315b541c74d -r 57a3d6f94bcd test-data/RDF_raw_data.csv
--- a/test-data/RDF_raw_data.csv	Thu Dec 20 06:48:45 2018 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,100 +0,0 @@
-0.025	0.0
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-3.275	6336.434022284689
-3.325	6147.300995012225
-3.375	5966.511251797981
-3.425	5793.58118212878
-3.475	0.0
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-3.625	5171.934954710286
-3.675	15096.484661102078
-3.725	14693.935913907942
-3.775	14307.27600154838
-3.825	0.0
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diff -r 0315b541c74d -r 57a3d6f94bcd test-data/RDF_raw_data.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/RDF_raw_data.tabular	Sun Jan 13 03:23:20 2019 -0500
@@ -0,0 +1,100 @@
+0.025	0.0
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diff -r 0315b541c74d -r 57a3d6f94bcd test-data/Ramachandran_Plot.png
Binary file test-data/Ramachandran_Plot.png has changed