Repository 'mdanalysis_dihedral'
hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/mdanalysis_dihedral

Changeset 2:2fff8653412f (2019-01-13)
Previous changeset 1:cc1d22357daf (2018-12-20) Next changeset 3:554f60da9c8f (2019-04-03)
Commit message:
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 8e1fece3eaef36823e90f5d10f8bb8b809544c55
modified:
dihedrals.xml
added:
test-data/Angle_Analysis_raw_data.tabular
test-data/Dihedral_analysis_raw_data.tabular
test-data/Distance_Analysis_raw_data.tabular
test-data/RDF_raw_data.tabular
removed:
test-data/Angle_Analysis_raw_data.csv
test-data/Dihedral_analysis_raw_data.csv
test-data/Distance_Analysis_raw_data.csv
test-data/RDF_raw_data.csv
test-data/Ramachandran_Plot.png
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diff -r cc1d22357daf -r 2fff8653412f dihedrals.xml
--- a/dihedrals.xml Thu Dec 20 06:49:06 2018 -0500
+++ b/dihedrals.xml Sun Jan 13 03:23:55 2019 -0500
[
@@ -56,14 +56,10 @@
             <param name="segid3" value="HET"/>
             <param name="resid3" value="3"/>
             <param name="name3" value="C2"/>
-            <param name="segid3" value="HET"/>
-            <param name="resid3" value="3"/>
-            <param name="name3" value="C3"/>
-            <output name="output">
-              <assert_contents>
-                <has_n_columns n="2" />
-              </assert_contents>
-             </output>
+            <param name="segid4" value="HET"/>
+            <param name="resid4" value="3"/>
+            <param name="name4" value="C3"/>
+            <output name="output" file="Dihedral_analysis_raw_data.tabular" />
         </test>
     </tests>
     <help><![CDATA[
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diff -r cc1d22357daf -r 2fff8653412f test-data/Angle_Analysis_raw_data.csv
--- a/test-data/Angle_Analysis_raw_data.csv Thu Dec 20 06:49:06 2018 -0500
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
b
@@ -1,15 +0,0 @@
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-13.0 67.04185485839844
-14.0 70.07105255126953
b
diff -r cc1d22357daf -r 2fff8653412f 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 03:23:55 2019 -0500
b
@@ -0,0 +1,15 @@
+0.0 70.84918975830078
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+13.0 67.04185485839844
+14.0 70.07105255126953
b
diff -r cc1d22357daf -r 2fff8653412f test-data/Dihedral_analysis_raw_data.csv
--- a/test-data/Dihedral_analysis_raw_data.csv Thu Dec 20 06:49:06 2018 -0500
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
b
@@ -1,15 +0,0 @@
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-13.0 -74.55530125465415
-14.0 -71.01850912317343
b
diff -r cc1d22357daf -r 2fff8653412f 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 03:23:55 2019 -0500
b
@@ -0,0 +1,15 @@
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+13.0 -74.55530125465415
+14.0 -71.01850912317343
b
diff -r cc1d22357daf -r 2fff8653412f test-data/Distance_Analysis_raw_data.csv
--- a/test-data/Distance_Analysis_raw_data.csv Thu Dec 20 06:49:06 2018 -0500
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
b
@@ -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
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-9  3.6880326
-10  3.7261977
-11  3.4300115
-12  3.3902843
-13  3.3456264
-14  3.2583153
b
diff -r cc1d22357daf -r 2fff8653412f 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 03:23:55 2019 -0500
b
@@ -0,0 +1,15 @@
+0  3.8900816
+1  3.7835152
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+6  3.684632
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+12  3.3902843
+13  3.3456264
+14  3.2583153
b
diff -r cc1d22357daf -r 2fff8653412f test-data/RDF_raw_data.csv
--- a/test-data/RDF_raw_data.csv Thu Dec 20 06:49:06 2018 -0500
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
b
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b
diff -r cc1d22357daf -r 2fff8653412f 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 03:23:55 2019 -0500
b
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diff -r cc1d22357daf -r 2fff8653412f test-data/Ramachandran_Plot.png
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Binary file test-data/Ramachandran_Plot.png has changed