The LatEnsemble package provides additional functionality
to handle lattice simulation data within an ensemble.
It is derived from Ensemble.pm and
shares most of its functionality with this package.
new(tag,dir)
creates a new LatEnsemble object. The required tag and directory arguments are passed on to the constructor of the Ensemble package.
getEnergy(index)
replaces the getEnergy method in Ensembe.pm to extract energy information from MONSSTER output.
checkinSICHO(index,chain,energy)
checks in a SICHO lattice chain under the given index and rebuilds automatically an all-atom structure. An energy value for the total energy may be given if available to set the corresponding property value.
cleanUp([index])
replaces the cleanUp in Ensemble.pm to remove and compress MONSSTER files in the ensemble directory for the given index or for all indices if no index is given.
