[phenixbb] Speeding direct summation ?

Clement Degut clement.degut at york.ac.uk
Fri Nov 2 09:01:50 PDT 2018

I have (very) high resolution data, for which direct summation method seems
to give significantly better map than FFT (i.e. visible hydrogen vs not).
My main problem is that refinement got from quite slow, to barely not
really possible to handle slow.
I have 2 question from that :
Am I looking at an artifact ? Meaning should at this resolution (0.84A for
CC1/2 at 30% and good overall statistics) see extreme difference between
map quality with direct summation vs FFT ?
And if yes, can I speed the process compiling phenix with openMP on our
cluster ? Or shoul I just become patient ?

Many thanks

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