Mercurial > repos > chemteam > ambertools_antechamber
changeset 2:59a0424937cc draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
| author | chemteam |
|---|---|
| date | Mon, 07 Oct 2019 12:46:09 -0400 |
| parents | 511c4bd8aa6d |
| children | d3cdf6fe972a |
| files | antechamber.xml macros.xml |
| diffstat | 2 files changed, 9 insertions(+), 7 deletions(-) [+] |
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--- a/antechamber.xml Thu Jun 13 06:16:14 2019 -0400 +++ b/antechamber.xml Mon Oct 07 12:46:09 2019 -0400 @@ -1,5 +1,5 @@ <tool id="ambertools_antechamber" name="AnteChamber" version="@VERSION@"> - <description>Amber's molecular input file processor</description> + <description>- Amber's molecular input file processor</description> <macros> <import>macros.xml</import> </macros> @@ -30,7 +30,9 @@ <section name="allparams" title="General Parameters" expanded="true"> <param name="nc" type="integer" value="0" label="Net charge" min="-50" max="50" help="Specify the net charge for the molecule. Default is 0. (-nc)"/> <param name="m" type="integer" value="1" label="Multiplicity" min="1" max="10" help="Multiplicity, 2S+1. Default is 1. (-m)"/> - <param name="resname" type="text" value="MOL" label="Residue name" help="From 1-3 characters allowed. Default is MOL. (-rn)"/> + <param name="resname" type="text" value="MOL" label="Residue name" help="From 1-3 characters allowed. Default is MOL. (-rn)"> + <validator type="regex" message="Maximum of 3 characters allowed.">^[a-zA-Z0-9]{1,3}$</validator> + </param> <param name="c" type="select" label="Charge method" help="Charge method to use for the calculations. AM1-BCC or RESP recommended (-c)"> <option value="resp">RESP</option> <option selected="True" value="bcc">AM1-BCC</option> @@ -57,8 +59,8 @@ </param> </section> <section name="extraparams" title="Additional Parameters" expanded="false"> - <param name="pf" type="boolean" checked="true" truevalue="yes" falsevalue="no" label="remove intermediate files (recommended)" help="(-pf)"/> - <param name="usenc" type="boolean" checked="true" truevalue="True" falsevalue="False" label="use netcharge (recommended)" help="Can choose to let the charge be inferred by setting this to False."/> + <param name="pf" type="boolean" checked="true" truevalue="yes" falsevalue="no" label="Remove intermediate files (recommended)" help="(-pf)"/> + <param name="usenc" type="boolean" checked="true" truevalue="True" falsevalue="False" label="Use net charge (recommended)" help="Can choose to let the charge be inferred by setting this to False."/> </section> </inputs> <outputs> @@ -107,13 +109,13 @@ **What it does** -Antechamber sets up parameters for the input molecules provided. +Antechamber sets up Amber parameters for the input molecules provided. .. class:: infomark **How it works** -- Select an input file (PDB, mol2) +- Select an input file (mol2, PDB) - Specify the correct charge, or keep the default charge of 0 - Adjust other parameters as needed. - Click on Execute
--- a/macros.xml Thu Jun 13 06:16:14 2019 -0400 +++ b/macros.xml Mon Oct 07 12:46:09 2019 -0400 @@ -1,5 +1,5 @@ <macros> - <token name="@VERSION@">19.0</token> + <token name="@VERSION@">19.0.1</token> <xml name="requirements"> <requirements> <requirement type="package" version="19.0">ambertools</requirement>