Premium
ENIGMA : maximum‐entropy method program package for huge systems
Author(s) -
Tanaka Hiroshi,
Takata Masaki,
Nishibori Eiji,
Kato Kenichi,
Iishi Takashi,
Sakata Makoto
Publication year - 2002
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s002188980200050x
Subject(s) - computer science , fortran , fast fourier transform , computational science , software package , maximum entropy method , parallel computing , computer graphics (images) , software , algorithm , physics , operating system , computational physics
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).