Calculation of spherical harmonics and Wigner d functions by FFT. Applications to fast rotational matching in molecular replacement and implementation into AMoRe.
The FFT calculation of spherical harmonics, Wigner D matrices and rotation function has been extended to all angular variables in the AMoRe molecular replacement software. The resulting code avoids singularity issues arising from recursive formulas, performs faster and produces results with at least the same accuracy as the original code. The new code aims at permitting accurate and more rapid computations at high angular resolution of the rotation function of large particles. Test calculations on the icosahedral IBDV VP2 subviral particle showed that the new code performs on the average 1.5 times faster than the original code.
Trapani
Stefano
S
Laboratoire de Virologie Moléculaire et Structurale, UMR 2472, CNRS, 1 Avenue de la Terrasse, Bâtiment 14B, 91198 Gif-sur-Yvette, France. trapani@vms.cnrs-gif.fr
Navaza
Jorge
J
D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003461:Crystallography / Q000706:statistics & numerical data*; D005583:Fourier Analysis; D007243:Infectious bursal disease virus / Q000737:chemistry; D012399:Rotation; D012984:Software; D015678:Viral Structural Proteins / Q000737:chemistry
C082513:VP2 protein, infectious bursal disease virus; D015678:Viral Structural Proteins