- cctbxbb - phenix-online.org

Enabling OpenMP for phaser on OS X
by William G. Scott 17 Sep '12

17 Sep '12

Hi folks: I found if I created a symbolic link from a g++4.7 compiler to /usr/bin/g++, I could "trick" phaser into compiling with OpenMP enabled. This is kind of an ugly hack. How do I force it to use /sw/bin/g++-4 ? Is there some place in the source code for cctbx (or phaser) that I can make such a change? Thanks. Bil William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University of California at Santa Cruz Santa Cruz, California 95064 USA

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Quick start info?
by esserlo＠helix.nih.gov 11 Sep '12

11 Sep '12

Hi all, this is a question about how to get started quickly. I have looked at the sourceforge site for cctbx and read diverse documents but so far I have not found documentation that would help me get started fast. I have a crystallographic problem which I can probably program from scratch but then again why bother if there is a crystallographic tool box around. But well despite all the power in it getting it to work seems a bit daunting. Are there really good examples? I did get the "sand box quartz model" script to work but this is still far off of what I want to do. Thanks for all advice and sorry if I missed the 'obvious' one. Lothar

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Question about sigma(I) calculation in merge_equivalents
by Keitaro Yamashita 07 Sep '12

07 Sep '12

Dear CCTBX developers, I have a question about the method in CCTBX to calculate sigma(averaged I) when merging. In cctbx/miller/merge_equivalents.h (line 594 in phenix-dev-1148), sigma(averaged I)^2 will be calculated by max(mv.gsl_stats_wvariance()/values.size(), 1/mv.sum_weights()). It takes maximum value of the two options. I know the latter equation - this is just sigma(averaged I)^2 = 1/sum(w), where w = 1/sigma(I)^2. And I believe this equation is widely used in other crystallographic programs e.g. XDS. The former is, according to the comment in the code, the emulation of gsl_stats_wvariance, and we can find the information from gsl website: http://www.gnu.org/software/gsl/manual/html_node/Weighted-Samples.html I don't know how this "wvariance" is derived. Is it a better estimate of sigma(averaged I)? Why does it take the maximum from the two options? I would like to know the theory of this sigma calculation in CCTBX. Best regards, Keitaro

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Debian Package
by Radostan Riedel 05 Sep '12

05 Sep '12

Dear CCTBX Maintainers, Maybe some of you remember me last year asking on this mailing list[1]. I was asked by the Debian Science Team[2] to contribute my former work to get cctbx finally packaged in Debian. The last month I was working with Baptiste Carvello and Picca Frédéric-Emmanuel to get this done. Our packaging efforts + patches can be found in our git[3]. We organize our packaging efforts in a wiki[4]. But we don't want to overlook you and give some of our work back into the main project. We have a few patches to give back upstream that would really help us and hopefully help to increase the cctbx user community. To explain a little bit what we've done. First of all we tried respectfully not to change too much about your build system. We integrated a few options in libtbx/env_config which shouldn't break anything. The primary changes are: * Option to check and use system libraries (in case any library is already installed no need to compile the bundled shlib) * Install targets for headers and shlibs and binaries: calling "scons install" * Shlib versioning: This is achieved by utilizing libtool (the GNU standard) * --install-prefix, --install-destdir and --libdir option * support for LD_FLAGS in --use_environment_flags option * Fallback to avoid using "LIBTBX_BUILD" env variable after install * Full integration of your scons build system in distutils: setup.py and sconsutils.py. You can just call 'python setup.py install' * Adaption of your test system to be called by distutils * Autogenerate pkg-config files for shlibs What we now need to know is if our changes are appreciated or if we need to spend more work on this. Keep in mind that our work is still work in progress! One big concern is always the ABI/API stability. But if we can count on the shlib versioning as mentioned here[5] it would help us and other developers a lot. Libtool should be available on most systems, works with common compilers and it provides the quasi standard for versioning shlibs. We have other issues too but I guess I won't overkill this mail to much for now. I hope we can discuss and work on this together. Please tell us your honest opinion and critics. kind regards Radostan Riedel P.S: This work is intended to work on other distributions too. We also hope that Fedora, openSUSE, Gentoo etc. can benefit from it too. [1] http://phenix-online.org/pipermail/cctbxbb/2011-June/000192.html [2] http://wiki.debian.org/DebianScience [3] http://anonscm.debian.org/gitweb/?p=debian-science/packages/cctbx.git;a=sum… [4] http://wiki.debian.org/DebianScience/cctbx [5] http://www.gnu.org/software/libtool/manual/html_node/Updating-version-info.…

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Boost.Extension plugins in CCTBX
by Graeme.Winter＠diamond.ac.uk 20 Aug '12

20 Aug '12

Hi Folks, It seems that Boost includes (or may include) a mechanism to allow compiled plugins see for example http://boost-extension.redshoelace.com/docs/boost/extension/boost_extension… - is this in cctbx? is anyone interested in it being available? It seems useful from where I am sat. Thanks, Graeme -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

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Removal of Boost.Thread support
by Luc Bourhis 17 Aug '12

17 Aug '12

Hi fellow cctbx developers, I am going to ditch support for Boost.Thread and therefore to remove the SF computation parallelised with Boost.Thread as well. Parallelisation at the C++ level should be done with OpenMP: Boost.Thread was merely an early experimentation that was kept alive for no particularly good reasons. If anybody disagrees with that move, please voice your opinion now. Best wishes, Luc J. Bourhis

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single or double precision ?
by Pascal 17 Aug '12

17 Aug '12

Hi, Is cctbx doing all the calculations in double or single precision? I am intersted in the direct method of the structure factors calculation. >From what I saw it's double precision but I am not sure. Regards, Pascal

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Boost.Extension plugins in CCTBX
by Graeme.Winter＠diamond.ac.uk 16 Aug '12

16 Aug '12

Hi Folks, It seems that Boost includes (or may include) a mechanism to allow compiled plugins see for example http://boost-extension.redshoelace.com/docs/boost/extension/boost_extension… - is this in cctbx? is anyone interested in it being available? It seems useful from where I am sat. Thanks, Graeme -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

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from __future__ import division has become compulsory
by Luc Bourhis 15 Aug '12

15 Aug '12

Dear cctbx developers, as discussed here a few days ago, it has been decided that every single Python module must feature from __future__ import division A mega commit of mine has just taken care of existing code. For future modules, libtbx.find_clutter will complain if that line is missing. A script libtbx.add_from_future_import_division is provided that can add that line correctly. The rationale is that: i. as you know, we want to use the so-called new division semantics in cctbx modules (i.e. 1/2 == 0.5 instead of 1/2 == 0 as per the old semantics for the record) ii. the current solution passing -Qnew on the Python command line in the dispatchers libtbx.python, cctbx.python, etc is not always appropriate as there are people out there using cctbx as yet-another-library in a context where some code would not correctly run with the new division semantics, therefore barring the use of -Qnew The only solution to reconcile i. and ii. is therefore to add that __future__ line in every single Python module committed to the cctbx. Note however that the aforementioned dispatchers do still use -Qnew so that Phenix developers do not need to put that very line in their Phenix code. Hopefully, we can make everybody reasonably happy with those compromises. Best wishes, Luc

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Deprecation warning?
by Graeme.Winter＠diamond.ac.uk 09 Aug '12

09 Aug '12

Is there a way to avoid this? Using matplotlib.pyplot. /Users/graeme/svn/cctbx_plus/base/Python.framework/Versions/2.7/lib/python2.7/site-packages/matplotlib/backends/backend_wx.py:1382: wxPyDeprecationWarning: Using deprecated class PySimpleApp. wxapp = wx.PySimpleApp() Thanks, Graeme -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

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