Mercurial > repos > chemteam > mdanalysis_rdf
changeset 2:57a3d6f94bcd draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 8e1fece3eaef36823e90f5d10f8bb8b809544c55
| author | chemteam |
|---|---|
| date | Sun, 13 Jan 2019 03:23:20 -0500 |
| parents | 0315b541c74d |
| children | 49dac57d004a |
| files | rdf.xml test-data/Angle_Analysis_raw_data.csv test-data/Angle_Analysis_raw_data.tabular test-data/Dihedral_analysis_raw_data.csv test-data/Dihedral_analysis_raw_data.tabular test-data/Distance_Analysis_raw_data.csv test-data/Distance_Analysis_raw_data.tabular test-data/RDF_raw_data.csv test-data/RDF_raw_data.tabular test-data/Ramachandran_Plot.png |
| diffstat | 10 files changed, 149 insertions(+), 147 deletions(-) [+] |
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--- 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[
--- 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
--- /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
--- 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
--- /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
--- 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
--- /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
--- 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 -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
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