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I agree, the difference is likely something else than "FFT vs direct
summation"!<br>
Pavel<br>
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<div class="moz-cite-prefix">On 11/3/18 00:19, Tim Gruene wrote:<br>
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cite="mid:e6b4b819-7c9d-1e24-1c33-be5c947a104f@psi.ch">
<pre wrap="">Dear Clement,
as far as I understand, SHELXL is compiled against the Intel FFT
library. Before, SHELXL used direct summation. If there was any
noticeable difference, I am sure George Sheldrich would not have taken
this step, as he would have had to expect a flood of complaints. My
guess is that the difference is not because of the difference between
FFT and SHELXL.
Best regards,
Tim
On 11/02/2018 05:01 PM, Clement Degut wrote:
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<pre wrap="">Hi,
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
Clément
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