using the c++ fft_to_real_map_unpadded to make maps
Hi, I posted to the sourceforge help forum: http://sourceforge.net/p/cctbx/discussion/76274/thread/16122dcc/ about using fft_to_real_map_unpadded. Have had great success with it making maps for visualizing results. What I'm not understanding is the shape and properties of maps for 'P 32 2 1' and other space groups that have translations of 1/3, 1/4 or 1/6 in symmetry operators. Is there something special or extra that needs done for the fourier coefficients, n_real dimensions or the returned versa map? cctbx::sgtbx::space_group spaceGroup(cctbx::sgtbx::space_group_symbols(154)); const scitbx::af::int3 n_real(n, m, l); scitbx::af::versa< double, scitbx::af::c_grid<3>> pDelta=cctbx::maptbx::fft_to_real_map_unpadded(spaceGroup, n_real, miller_indices.const_ref(), structure_factors.const_ref()); Looking inside I see it does tha padding for me. So running out of things to try. Any ideas would be appreciated --Roger
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Roger Martin