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DiSCaMB: a software library for aspherical atom model X‐ray scattering factor calculations with CPUs and GPUs
Ist Teil von
Journal of applied crystallography, 2018-02, Vol.51 (1), p.193-199
Ort / Verlag
5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography
Erscheinungsjahr
2018
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
It has been recently established that the accuracy of structural parameters from X‐ray refinement of crystal structures can be improved by using a bank of aspherical pseudoatoms instead of the classical spherical model of atomic form factors. This comes, however, at the cost of increased complexity of the underlying calculations. In order to facilitate the adoption of this more advanced electron density model by the broader community of crystallographers, a new software implementation called DiSCaMB, `densities in structural chemistry and molecular biology', has been developed. It addresses the challenge of providing for high performance on modern computing architectures. With parallelization options for both multi‐core processors and graphics processing units (using CUDA), the library features calculation of X‐ray scattering factors and their derivatives with respect to structural parameters, gives access to intermediate steps of the scattering factor calculations (thus allowing for experimentation with modifications of the underlying electron density model), and provides tools for basic structural crystallographic operations. Permissively (MIT) licensed, DiSCaMB is an open‐source C++ library that can be embedded in both academic and commercial tools for X‐ray structure refinement.
A C++ library for calculation of structure factors from the Hansen–Coppens multipolar model of crystal electron density, featuring parallel implementation for multi‐core processors and graphics processing units, is presented.