enscluster.pl

Usage

usage:   enscluster.pl [options] tag
options: [-jclust] [-kclust]
         [-maxnum value] [-minsize value] [-maxlevel value]
         [-radius value] [-[no]iterate] [-maxerr value]
         [-mode rmsd|contact|phi|psi|phipsi|mix]
         [-contmaxdist value] [-mixfactor value]
         [-l min:max[=min:max ...]] [-fit min:max[=min:max] | -fitxl]
         [-selmode ca|cb|cab|heavy|all]
         [-[no]lsqfit]
         [-dir workdir]
         [-opt file[:file]]

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Description

This script applies a clustering algorithm to ensemble structures. The options and functionality is very similar to <docmark>cluster.pl</docmark>. The differences are that instead of a list of files an ensemble tag is expected and the output is stored in a file tag.cluster in the ensemble data directory. The clustering options are also stored in and read from the options file associated with the ensemble tag.
In addition to the parameters from <docmark>cluster.pl</docmark> the parameter -dir is used to specify the ensemble directory. With -opt other options files (other than the default one) can be read in.
For fragment/loop modeling the residue range may be specified as in <docmark>cluster.pl</docmark>, but if a residue range has been stored in the ensemble configuration file previously clustering will also only be based on the corresponding residue subset even if -l is not explicitly given. Fitting for RMSD based clustering is always done for the protein template surrounding the selected residues.
The centroid output options are not supported in the ensemble clustering script.

Options

-help 

usage information

-jclust 

use j-cluster method

-kclust 

use k-cluster method

-maxnum value 

-minsize value 

-maxlevel value 

-radius value 

define cluster radius

-[no]iterate 

iterate clustering method

-mode rmsd|contact|phi|psi|phipsi|mix 

clustering mode

-contmaxdist value 

-mixfactor value 

-l min:max[=min:max ..] 

cluster using specified residue range

-selmode ca|cb|cab|heavy|all 

cluster using specified atom selection

-[no]lsqfit 

-dir workdir 

use specified ensemble directory

-opt file[:file]