SUPERFLIP – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions
نویسندگان
چکیده
SUPERFLIP is a computer program that can solve crystal structures from diffraction data using the recently developed charge-flipping algorithm. It can solve periodic structures, incommensurately modulated structures and quasicrystals from X-ray and neutron diffraction data. Structure solution from powder diffraction data is supported by combining the charge-flipping algorithm with a histogram-matching procedure. SUPERFLIP is written in Fortran90 and is distributed as a source code and as precompiled binaries. It has been successfully compiled and tested on a variety of operating systems.
منابع مشابه
A New Method for Calculating Propagation Modes of a One Dimensional Photonic Crystal (RESEARCH NOTE)
Photonic band-gap (PBG) crystals offer new dimensions of freedom in controlling propagation of electromagnetic waves. The existence of stop-bands in the transmission characteristic of these crystals makes them a suitable element for the realization of many useful microwave and optical subsystems. In this paper, we calculate the propagation constant of a one-dimensional (1-D) photonic crystal by...
متن کاملNumerical Solution of Reacting Laminar Flow Heat and Mass Transfer in Ducts of Arbitrary Cross-Sections for Newtonian and Non-Newtonian Fluids
This study is concerned with the numerical analysis, formulation, programming and computation of steady, 3D conservation equations of reacting laminar flow heat and mass transfer in ducts of arbitrary cross-sections. The non-orthogonal boundary-fitted coordinate transformation method is applied to the Cartesian form of overall-continuity, momenta, energy and species-continuity equations, parabo...
متن کاملTheoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study
The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...
متن کاملDALD:-Distributed-Asynchronous-Local-Decontamination Algorithm in Arbitrary Graphs
Network environments always can be invaded by intruder agents. In networks where nodes are performing some computations, intruder agents might contaminate some nodes. Therefore, problem of decontaminating a network infected by intruder agents is one of the major problems in these networks. In this paper, we present a distributed asynchronous local algorithm for decontaminating a network. In mos...
متن کاملRequired Structures for Family Physician Program for Achieving Service Quality Dimensions in Primary Health Care: a Systematic Review
Background: The Structure of Health System affects quality of care in family physician program. This study aimed to explore the required structures of Family Physician Program for achieving service quality dimensions in Primary Health care through analyzing country experiences. These structures will be useful in achievement of quality health care in family physician system. Methods: In this sy...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2007