A direct phasing method based on the origin-free modulus sum function and the FFT algorithm. XII.
An alternative way of refining phases with the origin-free modulus sum function S is shown that, instead of applying the tangent formula in sequential mode [Rius (1993). Acta Cryst. A49, 406-409], applies it in parallel mode with the help of the fast Fourier transform (FFT) algorithm. The test calculations performed on intensity data of small crystal structures at atomic resolution prove the convergence and hence the viability of the procedure. This new procedure called S-FFT is valid for all space groups and especially competitive for low-symmetry ones. It works well when the charge-density peaks in the crystal structure have the same sign, i.e. either positive or negative.
Rius
Jordi
J
Institut de Ciència de Materials de Barcelona (CSIC), Campus de la UAB, 08193-Bellaterra, Catalunya, Spain. jordi.rius@icmab.es
Crespi
Anna
A
Torrelles
Xavier
X