On 03/17/2015 08:15 PM, Paul Emsley wrote:
On 17/03/15 18:22, Roger Martin wrote:
and if symmetry operations are added to the ccp4 binary file coot has issues with asu (asymmetric unit) fitting to the grid
The nature of the issues that Coot has with ASU fitting to the grid is not clear to me. It is the combination of grid dimensions from the determine_gridding(in cctbx and not spacegroup aware) and the symmetry operators. I haven't looked at coot's code but the behavior indicates it wants to avoid interpolations.
if the grid dimension isn't fitting an integer number of ASU' in x or y or z. The second determine_gridding(in cctbx and spacegroup aware) works. But phenix does not use it because it doesn't set the symmetry_flags in its initialization of http://cctbx.sourceforge.net/current/python/cctbx.maptbx.html#crystal_griddi...
Is the problem here that Coot (and CCP4's) ASU is inconsistent with that of cctbx (for a given spacegroup)?
Paul.
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