[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


I posted to the sourceforge help forum: 

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


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