[cctbxbb] using the c++ fft_to_real_map_unpadded to make maps
Roger Martin
roger at quantumbioinc.com
Fri Nov 14 12:00:04 PST 2014
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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