# HG changeset patch
# User chemteam
# Date 1547367864 18000
# Node ID 4c93f7541218e6f990c049f90b90b70ad99b575b
# Parent  4759026f6ff4ae915c37a564fdecb50ed3202204
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 8e1fece3eaef36823e90f5d10f8bb8b809544c55

diff -r 4759026f6ff4 -r 4c93f7541218 angle.xml
--- a/angle.xml	Thu Dec 20 06:49:33 2018 -0500
+++ b/angle.xml	Sun Jan 13 03:24:24 2019 -0500
@@ -50,11 +50,7 @@
             <param name="segid3" value="HET"/>
             <param name="resid3" value="3"/>
             <param name="name3" value="C2"/>
-            <output name="output">
-              <assert_contents>
-                <has_n_columns n="2" />
-              </assert_contents>
-             </output>
+            <output name="output" file="Angle_Analysis_raw_data.tabular" />
         </test>
     </tests>
     <help><![CDATA[
diff -r 4759026f6ff4 -r 4c93f7541218 test-data/Angle_Analysis_raw_data.csv
--- a/test-data/Angle_Analysis_raw_data.csv	Thu Dec 20 06:49:33 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 4759026f6ff4 -r 4c93f7541218 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 03:24:24 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 4759026f6ff4 -r 4c93f7541218 test-data/Dihedral_analysis_raw_data.csv
--- a/test-data/Dihedral_analysis_raw_data.csv	Thu Dec 20 06:49:33 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 4759026f6ff4 -r 4c93f7541218 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 03:24:24 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 4759026f6ff4 -r 4c93f7541218 test-data/Distance_Analysis_raw_data.csv
--- a/test-data/Distance_Analysis_raw_data.csv	Thu Dec 20 06:49:33 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 4759026f6ff4 -r 4c93f7541218 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 03:24:24 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 4759026f6ff4 -r 4c93f7541218 test-data/RDF_raw_data.csv
--- a/test-data/RDF_raw_data.csv	Thu Dec 20 06:49:33 2018 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,100 +0,0 @@
-0.025	0.0
-0.075	0.0
-0.125	0.0
-0.175	0.0
-0.225	0.0
-0.275	0.0
-0.325	0.0
-0.375	0.0
-0.425	0.0
-0.475	0.0
-0.525	0.0
-0.575	0.0
-0.625	0.0
-0.675	0.0
-0.725	0.0
-0.775	0.0
-0.825	0.0
-0.875	0.0
-0.925	0.0
-0.975	0.0
-1.025	0.0
-1.075	0.0
-1.125	0.0
-1.175	0.0
-1.225	0.0
-1.275	0.0
-1.325	0.0
-1.375	0.0
-1.425	0.0
-1.475	0.0
-1.525	0.0
-1.575	0.0
-1.625	0.0
-1.675	0.0
-1.725	0.0
-1.775	0.0
-1.825	0.0
-1.875	0.0
-1.925	0.0
-1.975	0.0
-2.025	0.0
-2.075	0.0
-2.125	0.0
-2.175	0.0
-2.225	0.0
-2.275	0.0
-2.325	0.0
-2.375	0.0
-2.425	0.0
-2.475	0.0
-2.525	0.0
-2.575	0.0
-2.625	0.0
-2.675	0.0
-2.725	0.0
-2.775	0.0
-2.825	0.0
-2.875	0.0
-2.925	0.0
-2.975	0.0
-3.025	0.0
-3.075	0.0
-3.125	0.0
-3.175	0.0
-3.225	0.0
-3.275	6336.434022284689
-3.325	6147.300995012225
-3.375	5966.511251797981
-3.425	5793.58118212878
-3.475	0.0
-3.525	0.0
-3.575	0.0
-3.625	5171.934954710286
-3.675	15096.484661102078
-3.725	14693.935913907942
-3.775	14307.27600154838
-3.825	0.0
-3.875	4526.124773895681
-3.925	0.0
-3.975	0.0
-4.025	0.0
-4.075	0.0
-4.125	0.0
-4.175	0.0
-4.225	0.0
-4.275	0.0
-4.325	0.0
-4.375	0.0
-4.425	0.0
-4.475	0.0
-4.525	0.0
-4.575	0.0
-4.625	0.0
-4.675	0.0
-4.725	0.0
-4.775	0.0
-4.825	0.0
-4.875	0.0
-4.925	0.0
-4.975	0.0
diff -r 4759026f6ff4 -r 4c93f7541218 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 03:24:24 2019 -0500
@@ -0,0 +1,100 @@
+0.025	0.0
+0.075	0.0
+0.125	0.0
+0.175	0.0
+0.225	0.0
+0.275	0.0
+0.325	0.0
+0.375	0.0
+0.425	0.0
+0.475	0.0
+0.525	0.0
+0.575	0.0
+0.625	0.0
+0.675	0.0
+0.725	0.0
+0.775	0.0
+0.825	0.0
+0.875	0.0
+0.925	0.0
+0.975	0.0
+1.025	0.0
+1.075	0.0
+1.125	0.0
+1.175	0.0
+1.225	0.0
+1.275	0.0
+1.325	0.0
+1.375	0.0
+1.425	0.0
+1.475	0.0
+1.525	0.0
+1.575	0.0
+1.625	0.0
+1.675	0.0
+1.725	0.0
+1.775	0.0
+1.825	0.0
+1.875	0.0
+1.925	0.0
+1.975	0.0
+2.025	0.0
+2.075	0.0
+2.125	0.0
+2.175	0.0
+2.225	0.0
+2.275	0.0
+2.325	0.0
+2.375	0.0
+2.425	0.0
+2.475	0.0
+2.525	0.0
+2.575	0.0
+2.625	0.0
+2.675	0.0
+2.725	0.0
+2.775	0.0
+2.825	0.0
+2.875	0.0
+2.925	0.0
+2.975	0.0
+3.025	0.0
+3.075	0.0
+3.125	0.0
+3.175	0.0
+3.225	0.0
+3.275	6336.434022284689
+3.325	6147.300995012225
+3.375	5966.511251797981
+3.425	5793.58118212878
+3.475	0.0
+3.525	0.0
+3.575	0.0
+3.625	5171.934954710286
+3.675	15096.484661102078
+3.725	14693.935913907942
+3.775	14307.27600154838
+3.825	0.0
+3.875	4526.124773895681
+3.925	0.0
+3.975	0.0
+4.025	0.0
+4.075	0.0
+4.125	0.0
+4.175	0.0
+4.225	0.0
+4.275	0.0
+4.325	0.0
+4.375	0.0
+4.425	0.0
+4.475	0.0
+4.525	0.0
+4.575	0.0
+4.625	0.0
+4.675	0.0
+4.725	0.0
+4.775	0.0
+4.825	0.0
+4.875	0.0
+4.925	0.0
+4.975	0.0
diff -r 4759026f6ff4 -r 4c93f7541218 test-data/Ramachandran_Plot.png
Binary file test-data/Ramachandran_Plot.png has changed