Mercurial > repos > chemteam > mdanalysis_distance
diff distance.xml @ 4:312f912de69d draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
author | chemteam |
---|---|
date | Mon, 07 Oct 2019 12:52:40 -0400 |
parents | 46892d756cec |
children | d540ea77b909 |
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--- a/distance.xml Wed Apr 03 15:46:56 2019 -0400 +++ b/distance.xml Mon Oct 07 12:52:40 2019 -0400 @@ -1,5 +1,5 @@ <tool id="mdanalysis_distance" name="Distance Analysis" version="@VERSION@"> - <description>Time series using MDAnalysis</description> + <description>- time series using MDAnalysis</description> <macros> <import>macros.xml</import> </macros> @@ -7,8 +7,10 @@ <command detect_errors="exit_code"> <![CDATA[ python '$__tool_directory__/distance.py' - --idcd '$dcdin' - --ipdb '$pdbin' + --itraj '$trajin' + --istr '$strin' + --itrajext '$trajin.ext' + --istrext '$strin.ext' --isegid1 '$segid1' --iresid1 '$resid1' --iname1 '$name1' @@ -21,11 +23,11 @@ ]]></command> <inputs> <expand macro="analysis_inputs"/> - <param name="segid1" type="text" value="PRO" label="Segid of atom 1"/> - <param name="resid1" type="text" value="212" label="Resid of atom 1"/> + <param name="segid1" type="text" value="PRO" label="Segment ID of atom 1"/> + <param name="resid1" type="text" value="212" label="Residue ID of atom 1"/> <param name="name1" type="text" value="OE2" label="Atom name of atom 1"/> - <param name="segid2" type="text" value="HET" label="Segid of atom 2"/> - <param name="resid2" type="text" value="3" label="Resid of atom 2"/> + <param name="segid2" type="text" value="HET" label="Segment ID of atom 2"/> + <param name="resid2" type="text" value="3" label="Residue ID of atom 2"/> <param name="name2" type="text" value="C1" label="Atom name of atom 2"/> </inputs> <outputs> @@ -43,13 +45,29 @@ <param name="name2" value="C1"/> <output name="output" file="Distance_Analysis_raw_data.tabular" /> </test> + <test> + <expand macro="tests_inputs_gmx"/> + <param name="segid1" value="SYSTEM"/> + <param name="resid1" value="212"/> + <param name="name1" value="OE2"/> + <param name="segid2" value="SYSTEM"/> + <param name="resid2" value="3"/> + <param name="name2" value="C1"/> + <output name="output"> + <assert_contents> + <has_n_columns n="2" /> + <has_line_matching expression="0\s+3.8.*" /> + <has_line_matching expression="14\s+3.2.*" /> + </assert_contents> + </output> + </test> </tests> <help><![CDATA[ .. class:: infomark **What it does** -This tool calculates and plot distance between the two atoms. +This tool calculates and plots the distance between the two atoms. _____ @@ -60,8 +78,10 @@ - Trajectory file (DCD). - PDB file. - - Segids, resids and names of two atoms to calculate distances. - + - Segment IDs, Residue IDs and names of two atoms to calculate distances. + +Note that a MDAnalysis 'segment' is a larger organizational unit, for example one protein or all the solvent molecules or simply the whole system. + _____