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IFO : a Program for Image‐Reconstruction‐Type Calculation of Atomic Distribution Functions for Disordered Materials
Author(s) -
Petkov V.,
Danev R.
Publication year - 1998
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/s0021889898002313
Subject(s) - spurious relationship , transformation (genetics) , monte carlo method , image (mathematics) , distribution (mathematics) , distribution function , type (biology) , computer science , algorithm , space (punctuation) , function (biology) , computational physics , experimental data , statistical physics , quality (philosophy) , image quality , biological system , materials science , physics , chemistry , mathematics , artificial intelligence , mathematical analysis , statistics , quantum mechanics , ecology , biochemistry , machine learning , evolutionary biology , biology , gene , operating system
IFO is a newly developed computer program which transforms experimental structure factors for disordered materials to atomic distribution functions by employing an image‐reconstruction‐type technique. The transformation is carried out through a Monte Carlo search for an atomic distribution function which is a smooth, i.e . free of termination and other spurious ripples, real‐space image of a given experimental structure factor. IFO has been tested on a number of data‐sets and its efficiency has been demonstrated. The program is considered to be a useful tool for controlling and improving the quality of experimental structure functions for disordered materials.