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comparison NEQGamma.xml @ 1:afcb925def69 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:38:28 +0000
parents 4f3222cb5cf6
children
comparison
equal deleted inserted replaced
0:4f3222cb5cf6 1:afcb925def69
1 <tool id="biomd_neqgamma" name="dcTMD friction correction" version="0.@TOOL_VERSION@+galaxy@VERSION_SUFFIX@"> 1 <tool id="biomd_neqgamma" name="dcTMD friction correction" version="0.@TOOL_VERSION@+galaxy@VERSION_SUFFIX@">
2 <description>for calculating friction and free energy profiles from TMD ensembles</description> 2 <description>for calculating friction and free energy profiles from TMD ensembles</description>
3 <macros> 3 <macros>
4 <token name="@TOOL_VERSION@">1.5.2</token> 4 <token name="@TOOL_VERSION@">1.5.2</token>
5 <token name="@VERSION_SUFFIX@">0</token> 5 <token name="@VERSION_SUFFIX@">1</token>
6 </macros> 6 </macros>
7 <requirements> 7 <requirements>
8 <requirement type="package" version="@TOOL_VERSION@">scipy</requirement> 8 <requirement type="package" version="@TOOL_VERSION@">scipy</requirement>
9 <requirement type="package" version="1.19.1">numpy</requirement> 9 <requirement type="package" version="1.19.1">numpy</requirement>
10 <requirement type="package" version="1.1.2">pandas</requirement> 10 <requirement type="package" version="1.1.2">pandas</requirement>
11 <requirement type="package" version="3.8">python</requirement>
11 </requirements> 12 </requirements>
12 <command><![CDATA[ 13 <command><![CDATA[
13 #for t in $xvgs: 14 #for t in $xvgs:
14 echo $t &>> ./xvgs.txt && 15 echo $t &>> ./xvgs.txt &&
15 #end for 16 #end for
35 <param label="Size of averaging window for displaying Gamma(x)" value="0" min="0" type="integer" name="av" argument="-av" help="Recommended: 4 to 20 per 100 data points."/> 36 <param label="Size of averaging window for displaying Gamma(x)" value="0" min="0" type="integer" name="av" argument="-av" help="Recommended: 4 to 20 per 100 data points."/>
36 <param label="Sigma value for Gauss filter for displaying Gamma(x)" value="0" min="0" type="integer" name="sigma" argument="-sigma" help="Recommended: 4 per 100 data points."/> 37 <param label="Sigma value for Gauss filter for displaying Gamma(x)" value="0" min="0" type="integer" name="sigma" argument="-sigma" help="Recommended: 4 per 100 data points."/>
37 </inputs> 38 </inputs>
38 <outputs> 39 <outputs>
39 <collection name="outp_col" type="list" label="Free energy data"> 40 <collection name="outp_col" type="list" label="Free energy data">
40 <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_outp\.txt$" ext="txt"/> 41 <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_outp\.txt$" ext="tabular"/>
41 <filter>json</filter> 42 <filter>json</filter>
42 </collection> 43 </collection>
43 <collection name="outp_frict_col" type="list" label="Friction data"> 44 <collection name="outp_frict_col" type="list" label="Friction data">
44 <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_ofrict\.txt$" ext="txt"/> 45 <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_ofrict\.txt$" ext="tabular"/>
45 <filter>json</filter> 46 <filter>json</filter>
46 </collection> 47 </collection>
47 <data name="outp" from_work_dir="outp.txt" format="tabular" label="Free energy data"> 48 <data name="outp" from_work_dir="outp.txt" format="tabular" label="Free energy data">
48 <filter>not json</filter> 49 <filter>not json</filter>
49 </data> 50 </data>