Journal of Applied Crystallography

Volume 33, Part 3 Number 2 (June 2000)


computer programs



J. Appl. Cryst. (2000). 33, 982-985    [ doi:10.1107/S0021889800004246 ]

GraphEnt: a maximum-entropy program with graphics capabilities

N. M. Glykos and M. Kokkinidis

Abstract: A maximum-entropy formalism aimed at the production of a `maximally noncommittal' map is a standard method in fields of science like radioastronomy, but a rare exception in both X-ray crystallography and electron microscopy (or crystallography). This is rather unfortunate, given the wealth of information that a maximum-entropy map can reveal, especially when the map itself is the end product (for example, low-resolution electron or potential density maps, Patterson functions, deformation maps). The program GraphEnt attempts to automate the procedure of calculating maximum-entropy maps, with emphasis on the calculation of difference Patterson functions for macromolecular crystallographic problems, while providing a useful graphical output of the current stage of the calculation.

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