<div dir="ltr">Hi Luc,<div><br></div><div>I thought that non_linear_ls was a derived class from linear_ls, so yes we do use that base class for DIALS, cctbx.xfel, samosa, and probably other things. However, I do not think I've ever touched <span style="font-size:12.800000190734863px">non_linear_ls_with_separable_</span><wbr style="font-size:12.800000190734863px"><span style="font-size:12.800000190734863px">scale_factor.</span></div><div><span style="font-size:12.800000190734863px"><br></span></div><div><span style="font-size:12.800000190734863px">Thanks,</span></div><div><span style="font-size:12.800000190734863px">Nick</span></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div>Nicholas K. Sauter, Ph. D.<br>Senior Scientist, Molecular Biophysics & Integrated Bioimaging Division<div>Lawrence Berkeley National Laboratory<br>1 Cyclotron Rd., Bldg. 33R0345<br>Berkeley, CA 94720<br>(510) 486-5713<br></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Jun 22, 2018 at 1:00 PM, <a href="mailto:Graeme.Winter@Diamond.ac.uk">Graeme.Winter@Diamond.ac.uk</a> <span dir="ltr"><<a href="mailto:Graeme.Winter@diamond.ac.uk" target="_blank">Graeme.Winter@diamond.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Folks,<br>
<br>
Optional use could be interesting for dials... I find for big rotation sets the refinement can be rate limiting... faster algorithms are of interest but I agree optional better. Also dials scaling...<br>
<br>
Also with the use of git and branches and stuff we can test this very carefully before merging back<br>
<br>
Best wishes Graeme<br>
<br>
______________________________<wbr>__<br>
From: <a href="mailto:cctbxbb-bounces@phenix-online.org">cctbxbb-bounces@phenix-online.<wbr>org</a> <<a href="mailto:cctbxbb-bounces@phenix-online.org">cctbxbb-bounces@phenix-<wbr>online.org</a>> on behalf of Luc Bourhis <<a href="mailto:luc_j_bourhis@mac.com">luc_j_bourhis@mac.com</a>><br>
Sent: 22 June 2018 20:28:19<br>
To: cctbx mailing list<br>
Subject: Re: [cctbxbb] Install OpenBLAS or MKL in base<br>
<br>
Nicholas,<br>
<span class=""><br>
> Please make sure that any new dependencies are optional, and that existing users can continue to use the existing code. LSTBX is a fundamental component of CCTBX, and I wouldn't be keen on suddenly changing all the underlying implementations!<br>
<br>
</span>Yes, I had noticed it is used by xfel and by a few tests. Only the class non_linear_ls is used though, and that I did not optimise in my current attempt, that can be found on the branch reworked_fast_lstbx. I only optimised the L.S. I needed for smtbx, i.e. where the scale between model and data is unknown and needs to be fitted. The class is non_linear_ls_with_separable_<wbr>scale_factor. So, right now, there is nothing to worry about as far as the smtbx is not concerned! Unless I missed something…<br>
<br>
Would that be acceptable then, if we don’t touch the features of scitbx.lstbx used outside of smtbx? The thing is that keeping both BLAS 2 and 3 implementations significantly increased the complexity of it all. Moreover it makes some alternative solutions we are considering, like moving part of the code to Python, more difficult. So we would prefer to have the freedom to break code using non_linear_ls_with_separable_<wbr>scale_factor.<br>
<span class=""><br>
> Also, we cannot include anything GPL in CCTBX.<br>
<br>
<br>
</span>Yes, sure. The discussion went on a tangent, sorry.<br>
<br>
Best wishes,<br>
<br>
Luc<br>
<span class="im HOEnZb"><br>
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