ENIGMA:: maximum-entropy method program package for huge systems

被引：114

作者：

Tanaka, H ^{[1
]}

Takata, M

Nishibori, E

Kato, K

Iishi, T

Sakata, M

机构：

[1] Shimane Univ, Dept Mat Sci, Matsue, Shimane 6908504, Japan

[2] Nagoya Univ, Dept Appl Phys, Nagoya, Aichi 4648603, Japan

[3] JASRI, Makazuki, Hyogo 6795198, Japan

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2002年 / 35卷

关键词：

D O I：

10.1107/S002188980200050X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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).

引用

页码：282 / 286

页数：5

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