<i>ENIGMA</i>: maximum-entropy method program package for huge systems

書誌事項

公開日
2002-03-22
権利情報
  • http://journals.iucr.org/services/copyrightpolicy.html
  • http://journals.iucr.org/services/copyrightpolicy.html#TDM
DOI
  • 10.1107/s002188980200050x
公開者
International Union of Crystallography (IUCr)

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説明

<jats:p><jats:italic>ENIGMA</jats:italic>(<jats:italic>Electron and Nuclear Image Generator by Max-ent Analysis</jats:italic>) 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<jats:italic>MEED</jats:italic>,<jats:italic>ENIGMA</jats:italic>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<jats:italic>ENIGMA</jats:italic>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).</jats:p>

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