cctbx: cctbx::maptbx Namespace Reference

References real_to_complex_3d::backward(), to_map::complex_map(), real_to_complex_3d::m_real(), real_to_complex_3d::n_complex(), and real_to_complex_3d::n_real(). Dependencies due to symmetry (space group, Euclidean normalizer, or similar) are encoded in a 3d-map of tags. Compute peak sphericity as the ratio of min/max eigen-values of spericity tensor using coordinates of grid points in a box around peak center selected above one-nth (n=3) of peak max height value. Tensor elements are weighted with map values at respective grid nodes though it isn't clear whether it is necessary conceptially or useful practically. Known (fixable) limitation: may consider two closely standing peaks as one. References scitbx::deg_as_rad(), unit_cell::orthogonalize(), unit_cell::parameters(), and unit_cell::volume(). Source.


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Last Modified: April 18, 2016 @ 11:06 pm