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ccp4 / DUI

CCP4 DIALS User Interface
GNU General Public License v2.0
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Unit cell and space group options missing from dials.index in DUI #62

Closed rjgildea closed 6 years ago

rjgildea commented 6 years ago

These are fairly critical parameters to have, and are a serious shortcoming from the GUI. They should both probably appear on the "basic" tab.

dagewa commented 6 years ago

In discussion, what DUI needs is a way to recognise the phil unit_cell type and provide a widget with 6 numerical entry boxes. Space group should (for now) provide a text entry box. All unrecognised types should not be removed from the interface, but should default to string.

luisodls commented 6 years ago

Done ...

Tested by editing from DUI the following parameters with our "X4_wide" dataset:

indexing { known_symmetry { space_group = "P 1" unit_cell = 39.858 42.481 42.452 89.944 89.89 89.994 } method = fft3d fft1d *real_space_grid_search }

...

It indexes successfully now.