According to documentation there's only (correction, as I was looking at cctbx.neutron.structure and for xray it is:) structure_factors(self, anomalous_flag=None, d_min=None, algorithm=None, cos_sin_table=False, quality_factor=None, u_base=None, b_base=None, wing_cutoff=None), and f_calc = structure.structure_factors(d_min=1.0, exact=False).f_calc() yields a "TypeError: structure_factors() got an unexpected keyword argument 'exact'" Where can I find documentation (like possible values etc.) on the other
Am Donnerstag 23 Dezember 2010 15:24:50 schrieb Jan Marten Simons: parameters? [1] is not verbose enough on those. Do I have to edit/patch cctbx/xray/structure.py: to achieve the desired behaviour (using plain atomic form factors) or is there a better way? (Imho best way would be to have an optional parameters for this if there is not already one in structure.structure_factors().f_calc().) [1] http://cctbx.sourceforge.net/current/python/cctbx.xray.structure.html With regards, Dipl. Pyhs. Jan M. Simons Institute of Crystallography RWTH Aachen University