Improving the direct-methods sign-unconstrained S-FFT algorithm. XV.
作者： Jordi Rius , Carles Frontera
DOI: 10.1107/S0108767309038136
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摘要: In order to extend the application field of direct-methods S-FFT phase-refinement algorithm density functions with positive and negative peaks, equal-sign constraint was removed from its definition by combining ρ2 an appropriate function mask [Rius & Frontera (2008). Acta Cryst. A64, 670–674]. This generalized (S2-FFT) shown be highly effective for crystal structures at least one moderate scatterer in unit cell but less when applied only light scatterers. To increase success rate this second case, has been improved convergence S2-FFT investigated. Finally, a closely related simpler (Sm) ρ (instead ρ2) new is introduced. For simple cases can also treat peaks absence constraint.
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