Journal of Applied Crystallography

Volume 35, Part 2 (April 2002)

computer programs

J. Appl. Cryst. (2002). 35, 282-286 [ doi:10.1107/S002188980200050X ]

ENIGMA: maximum-entropy method program package for huge systems

H. Tanaka, M. Takata, E. Nishibori, K. Kato, T. Iishi and M. Sakata

Abstract: ENIGMA (Electron and Nuclear Image Generator by Max-ent Analysis) is a program package to evaluate three-dimensional electron and nuclear density from X-ray and neutron diffraction data by using the maximum-entropy method (MEM). Compared with the previous program package MEED, ENIGMA saves computing time and frees memory space at the same time by employing parallel data processing. The fast Fourier transformation (FFT) technique is also implemented. As a consequence of these improvements, the MEM analysis by ENIGMA becomes applicable to huge systems, such as proteins and polymers, when the phased structure factors are provided. The package is transferable to a wide variety of parallel computers, because it is written in Fortran 90 and a standard message-passing interface (MPI).

Keywords: computer programs; parallel processing; maximum-entropy method; electron density; nuclear density; macromolecular crystallography.