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Re: [cctbxbb] [git/cctbx_project] master: Reduce2: place NH3 only at residue with resseq 1. (765881e87b)
by Pavel Afonine 10 Nov '21

10 Nov '21

What if chain starts with a number different than 1 (people tend to number chain residues in many different ways, even using negative numbers, and they claim they have valid reasons to do so)? iotbx.pdb.hierarchy has a clear definition of the chain. So I'd suggest adding NH3 to the fist residue of the chain, no matter what that residue number is. Pavel On 11/10/21 14:03, CCTBX commit wrote: > Repository : https://github.com/cctbx/cctbx_project/ > On branch : master > Link : > https://github.com/cctbx/cctbx_project/commit/765881e87b5982c3b68e8dcd8c0e0… > > ------------------------------------------------------------------------ > > > commit 765881e87b5982c3b68e8dcd8c0e00c61c5b5600 > Author: dcliebschner <dcliebschner(a)lbl.gov> > Date: Wed Nov 10 14:03:06 2021 -0800 > > Reduce2: place NH3 only at residue with resseq 1. > > > ------------------------------------------------------------------------ > > > 765881e87b5982c3b68e8dcd8c0e00c61c5b5600 > mmtbx/hydrogens/reduce_hydrogen.py | 19 +- > mmtbx/hydrogens/tst_add_hydrogen.py | 196 ++++++++--------- > mmtbx/hydrogens/tst_add_hydrogen_2.py | 383 > ++++++++++++++++------------------ > 3 files changed, 282 insertions(+), 316 deletions(-) > > Diff suppressed because of size. To see it, use: > > git diff-tree --root --patch-with-stat --no-color > --ignore-space-at-eol --textconv --ext-diff --cc > 765881e87b5982c3b68e8dcd8c0e00c61c5b5600 > ------------------------------------------------------------------------ > > To unsubscribe from the CCTBX-COMMIT list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCTBX-COMMIT&A=1 > <https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCTBX-COMMIT&A=1> >

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accessing attributes of PHIL parameters
by Robert Oeffner 15 Oct '21

15 Oct '21

Hi, Most likely a trivial question but if I have a PHIL object such as one based on the string arrayinfo_phil_str = """ selected_info { span = True .type = bool .short_caption = "Span" minmax_data = True .type = bool .short_caption = "min,max data" } """ I can then get the PHIL definitions span and minmax_data as python values like: from libtbx.phil import parse parse(arrayinfo_phil_str).extract().selected_info.span parse(arrayinfo_phil_str).extract().selected_info.minmax_data But how do I access the values of the short_caption attribute of these definitions? Does that make sense or have not understood correctly how PHIL works? Thanks, Rob -- This email has been checked for viruses by AVG. https://www.avg.com

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Project Scientist and Postdoctoral research positions in XFEL, ML, and material science computational methods
by Aaron Brewster 18 Aug '21

18 Aug '21

Hello, I'm excited to announce that two positions are immediately open in my group in the fields of material science, serial X-ray crystallography, and machine learning. Links to postings: Computational Project Scientist - https://lbl.taleo.net/careersection/2/jobdetail.ftl?job=93507 Computational Postdoctoral Scholar - https://lbl.taleo.net/careersection/2/jobdetail.ftl?job=93506 In these exciting roles, you will work in the Molecular Biophysics and Integrated Bioimaging Division on a project that will research adding advanced spatial and symmetry aware neural network training methods to small-molecule chemical crystallography and material science data processing. This will use AI methods developed as part of a close collaboration between teams at Lawrence Berkeley National Labs (LBNL), University of Connecticut, and MIT. The larger group is researching crystal engineering of hybrid coordination polymers towards achieving rational control over the optoelectronic properties of low-dimensional nanostructures. These positions are focused on the chemical crystallography aspect of the program, but the successful candidates will be expected to participate in all aspects of the program, including data collection at X-ray free electron lasers worldwide, data analysis on supercomputing facilities, structure solution, research on AI driven structure prediction, paper writing, and software management. Both roles are 3 year appointments. This work will be part of the Department of Energy Integrated Computational and Data Infrastructure for Science <https://insidehpc.com/2021/08/doe-funds-15m-for-integrated-computational-an…> Research program. Specific details follow. Berkeley Lab is committed to Inclusion, Diversity, Equity and Accountability (IDEA) <https://diversity.lbl.gov/ideaberkeleylab/> and strives to continue building community with these shared values and commitments. Berkeley Lab is an Equal Opportunity and Affirmative Action Employer. We heartily welcome applications from women, minorities, veterans, and all who would contribute to the Lab’s mission of leading scientific discovery, inclusion, and professionalism. In support of our diverse global community, all qualified applicants will be considered for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, disability, age, or protected veteran status. *Computational Project Scientist* *What You Will Do:* - Design and train neural networks that allow determination of the unit cell and crystal orientations of small molecule crystals from sparse, randomly oriented diffraction patterns. This will involve curating training sets from simulated datasets and from existing and new experimental data that will be collected. - Research methods to scale training and use of these neural networks on multiple nodes in high performance computing environments. - Lead data collection and processing at X-ray free electron sources. - Maintain a detailed record of work performed. - Document and manage code developed using standard source control methods. - Publish in peer-reviewed journals. - Present research at seminars and conferences. - Assist Principal Investigator in developing grant proposals. - Document and maintain existing and new data processing software, including the cctbx build system. *What is Required:* - 2-5 years of relevant experience beyond the highest degree in Physics, Statistics, Crystallography, Artificial Intelligence, or a related field. - A strong background in Python, C++, or an equivalent platform for scientific computing. - A track record of critical thinking, problem solving, and mathematical intuition, demonstrated through publications and presentations. *Desired Qualifications:* - Familiarity with general Python scientific data packages such as NumPy, SciPy, and pandas. - Versed in modern coding practices for scientific computing, including algorithm design and evaluation, source code management under a revision control system like git, and incorporation of readable documentation and comments. - Expertise in computational approaches in at least one of the areas related to the research is required, including but not limited to small-molecular crystallography, structure solution and refinement, unit cell determination, neural network design, training, and evaluation, high speed computing, image analysis, large dataset analysis, graph theory, error propagation and statistics, signal processing, and GPU acceleration. - Familiarity with small-molecule material design and synthesis. - Strong analytical and organizational skills. - Excellent interpersonal, oral, and written communication skills. - Ability to work independently as well as part of a diverse team. *Computational **Postdoctoral Scholar* *What You Will Do:* - Design and train neural networks to model diffraction from small molecule crystals. This will involve curating training sets from simulated datasets and from existing and new experimental data that will be collected. - Assist in data collection and processing at X-ray free electron sources. - Maintain a detailed record of work performed. - Document and manage code developed using standard source control methods. - Publish in peer-reviewed journals. - Present research at seminars and conferences. * What is Required:* - PhD degree in Physics, Statistics, Crystallography, Artificial Intelligence, or a related field. - Experience in computational approaches in at least one of the areas related to the research, including but not limited to small-molecular crystallography, structure solution and refinement, unit cell determination, neural network design, training, and evaluation, high speed computing, image analysis, large dataset analysis, graph theory, error propagation and statistics, signal processing, and GPU acceleration. - Strong analytical and organizational skills. - Excellent interpersonal, oral, and written communication skills. - Ability to work independently as well as part of a diverse team. * Desired Qualifications:* - Familiarity with Python, C++, and general scientific data packages such as NumPy, SciPy, and pandas. - Familiarity with small-molecule material design and synthesis. Please do not hesitate to reach out to me for more information. Thank you, Aaron S. Brewster, PhD Computational Research Scientist, Molecular Biophysics and Integrated Bioimaging Division Lawrence Berkeley National Laboratory 1 Cyclotron Rd., Bldg. 33R0345 Berkeley, CA 94720

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DIALS releases in PHENIX
by Winter, Graeme (DLSLtd,RAL,LSCI) 15 Jul '21

15 Jul '21

Hi Folks Following from - # select dials-3.5 branch + # select dials-3.2 branch def _add_git(self, module, parameters, destination=None): super(PhenixBuilder, self)._add_git(module, parameters, destination) if (module == 'dials' or module == 'dxtbx' or module == 'xia2') and self.python3: @@ -2339,9 +2339,9 @@ class PhenixBuilder(CCIBuilder): if module == 'dxtbx': self.add_step(self.shell(command=['git', 'remote', 'set-url', 'origin', 'https://github.com/dials/dxtbx.git'], workdir=workdir)) self.add_step(self.shell(command=['git', 'fetch', 'origin'], workdir=workdir)) - self.add_step(self.shell(command=['git', 'checkout', 'dials-2.2'], workdir=workdir)) + self.add_step(self.shell(command=['git', 'checkout', 'dials-3.2'], workdir=workdir)) self.add_step(self.shell( - command=['git', 'branch', '--set-upstream-to=origin/dials-2.2', 'dials-2.2'], + command=['git', 'branch', '--set-upstream-to=origin/dials-3.2', 'dials-3.2'], workdir=workdir)) I was wondering - what are the constraints in PHENIX builds which mean bouncing around between extremely different DIALS releases is necessary? I note the shift from 2.2 to 3.2 would give a significant change in behaviour to the end user (who ultimately we may end up having to help with debugging) If we knew better why these changes were coming through, maybe we could help to keep PHENIX up to date? I would draw comparisons with CCP4 however they have been stuck in 2.2-series forever now as they’re still not able to support Python3 - will be in CCP4 8.x which will be ready any time now. I only mention this as it would be really good to start eliminating obsolete versions from distribution as “please go to dials.github.io and install a non-ancient version” is annoying advice to an end user with a fresh install of PHENIX or CCP4. 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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Is there a schedule for the python3 migration or can cctbx.python already be built to be/use a python3 interpreter?
by Jan M. Simons 12 Jul '21

12 Jul '21

Cheers, I'm getting more and more concerned with the state of cctbx and the impending removal of python2 from quite a lot of major linux distributions in the near future. So far I have not managed to find documentation on how to build the cctbx to then use a python3 interpreter for the cctbx.python script, but I would really like to have this, as I'd have to check/port my code that's using cctbx modules (mostly smtbx and xrax) to python3 as well, so that it does not get obsoleted. So is it possible to build cctbx as a python3 module by now and if so how would one be able to do this? Thanks for your support Jan

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WSL2 (was: Windows icc builds)
by Kay Diederichs 27 May '21

27 May '21

Hi Graeme, I have no solution for this problem but I want to bring up the fact that WSL2 is very easy to install on current Windows10, and lets one run the Linux binaries (including graphics if you install MobaXterm which has an Xserver) quite efficiently. I have not run into a single problem when trying WSL2 with XDS and XDSGUI; my writeup is at https://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Installation#WS… . I think those who struggle with developing for Windows, including you, the Phenix team and the CCP4 team, might be able to save a lot of time/effort (and those who just use Windows would benefit in the long run by getting used to a Linux environment). Microsoft announced WSLg (the g stands for graphics) which provides an Xserver, but this currently requires Windows-Build 21362+ (Windows Insider Program). Give it a try! Just my 2 cents, Kay > Date: Wed, 26 May 2021 18:57:27 +0000 > From: "Winter, Graeme (DLSLtd,RAL,LSCI)" <Graeme.Winter(a)diamond.ac.uk> > To: cctbx mailing list <cctbxbb(a)phenix-online.org> > Subject: [cctbxbb] Windows icc builds > Message-ID: <6210D39B-96F7-493F-98D4-D1EDFCBE09A5(a)diamond.ac.uk> > Content-Type: text/plain; charset="utf-8" > > HI Folks > > Following from a DIALS issue about it being slow on Windows > > https://github.com/dials/dials/issues/1666 > > I have fallen into a rabbit hole and I am trying to build DIALS (and hence cctbx) on Windows with the intel compilers from oneAPI - however I keep stumbling over linking errors with e.g. undefined symbol __floor > > Should I abandon hope or has someone done this? > > I know this is not a new path to tread as windows_icc was a defined combination on the SConscripts > > I had had to hack some bits around a little presumably to accommodate 2021 versions of icc compilers, but this felt like I was going down a bad path > > Would welcome input from anyone who can help - currently windows DIALS is a pretty poor relation > > It is noteworthy however that parallel operation does now appear to work on Windows with easy mp :-) > > In other news - has anyone considered adding clang support with clang coming from conda? Could make for more consistency in the builds? I had a look at how one may go about doing this but rapidly found myself in SCons hell. > > Thanks in advance for any help & all the best Graeme > -- Kay Diederichs http://strucbio.biologie.uni-konstanz.de email: Kay.Diederichs(a)uni-konstanz.de Tel +49 7531 88 4049 Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz This e-mail is digitally signed. If your e-mail client does not have the necessary capabilities, just ignore the attached signature "smime.p7s".

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Windows icc builds
by Winter, Graeme (DLSLtd,RAL,LSCI) 27 May '21

27 May '21

HI Folks Following from a DIALS issue about it being slow on Windows https://github.com/dials/dials/issues/1666 I have fallen into a rabbit hole and I am trying to build DIALS (and hence cctbx) on Windows with the intel compilers from oneAPI - however I keep stumbling over linking errors with e.g. undefined symbol __floor Should I abandon hope or has someone done this? I know this is not a new path to tread as windows_icc was a defined combination on the SConscripts I had had to hack some bits around a little presumably to accommodate 2021 versions of icc compilers, but this felt like I was going down a bad path Would welcome input from anyone who can help - currently windows DIALS is a pretty poor relation It is noteworthy however that parallel operation does now appear to work on Windows with easy mp :-) In other news - has anyone considered adding clang support with clang coming from conda? Could make for more consistency in the builds… I had a look at how one may go about doing this but rapidly found myself in SCons hell. Thanks in advance for any help & all the best 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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Building with system compilers
by Winter, Graeme (DLSLtd,RAL,LSCI) 04 May '21

04 May '21

Hi Folks Recent macOS / xcode update broke the version of clang in conda so I can no longer build (SCons decides that the compilers don’t support C++11) I can build just fine, and everything works and all the tests pass However if I try and recompile anything SCons swears at me and dies as it decides that the perfectly valid C++11 compilers I have don’t compile C++11 because … some reason which makes no sense to me. Here is content of config.log Grey-Area build :( $ cat config.log file /Users/graeme/git/dials/modules/cctbx_project/libtbx/SConscript,line 865: Configure(confdir = .sconf_temp) scons: Configure: ".sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0.cpp" is up to date. scons: Configure: The original builder output was: |.sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0.cpp <- | |#include <iostream> | |int main() { | | std::cout << "{"; | | #ifndef __llvm__ | | #define __llvm__ "" | | #endif | | std::cout << "\"llvm\":" << __llvm__ << ", "; | | #ifndef __clang__ | | #define __clang__ "" | | #endif | | std::cout << "\"clang\":" << __clang__ << ", "; | | #ifndef __clang_major__ | | #define __clang_major__ "" | | #endif | | std::cout << "\"clang_major\":" << __clang_major__ << ", "; | | #ifndef __clang_minor__ | | #define __clang_minor__ "" | | #endif | | std::cout << "\"clang_minor\":" << __clang_minor__ << ", "; | | #ifndef __clang_patchlevel__ | | #define __clang_patchlevel__ "" | | #endif | | std::cout << "\"clang_patchlevel\":" << __clang_patchlevel__ << ", "; | | #ifndef __GNUC__ | | #define __GNUC__ "" | | #endif | | std::cout << "\"GNUC\":" << __GNUC__ << ", "; | | #ifndef __GNUC_MINOR__ | | #define __GNUC_MINOR__ "" | | #endif | | std::cout << "\"GNUC_MINOR\":" << __GNUC_MINOR__ << ", "; | | #ifndef __GNUC_PATCHLEVEL__ | | #define __GNUC_PATCHLEVEL__ "" | | #endif | | std::cout << "\"GNUC_PATCHLEVEL\":" << __GNUC_PATCHLEVEL__ << ", "; | | #ifndef __clang_version__ | | #define __clang_version__ "" | | #endif | | std::cout << "\"clang_version\": \"" << __clang_version__ << "\", "; | | #ifndef __VERSION__ | | #define __VERSION__ "" | | #endif | | std::cout << "\"VERSION\": \"" << __VERSION__ << "\", "; | | std::cout << "}"; | | return 0; | |} | scons: Configure: ".sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0.o" is up to date. scons: Configure: The original builder output was: |/usr/bin/c++ -o .sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0.o -c .sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0.cpp | scons: Configure: ".sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0_79477a053ab4616bb93a6d1a8e51fb1f" is up to date. scons: Configure: The original builder output was: |/usr/bin/c++ -o .sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0_79477a053ab4616bb93a6d1a8e51fb1f .sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0.o | scons: Configure: ".sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0_79477a053ab4616bb93a6d1a8e51fb1f.out" is up to date. scons: Configure: The original builder output was: |.sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0_79477a053ab4616bb93a6d1a8e51fb1f > .sconf_temp/conftest_171626668f451c9275a8effd06a8fea3_0_79477a053ab4616bb93a6d1a8e51fb1f.out | file /Users/graeme/git/dials/modules/cctbx_project/libtbx/SConscript,line 1143: Configure(confdir = .sconf_temp) scons: Configure: ".sconf_temp/conftest_e73942b1e04111dec1918a18e43ee693_0.cpp" is up to date. scons: Configure: The original builder output was: |.sconf_temp/conftest_e73942b1e04111dec1918a18e43ee693_0.cpp <- | |#include <iostream> | |#include <vector> | |#include <array> | |#include <utility> | |std::vector<int> func(std::vector<int> && in) {std::vector<int> r = std::move(in); return r;} | |int main() {std::vector<int> x(9); for(auto & i : x) {i=7; std::cout << i << std::endl;} | | x = func(std::vector<int>(2)); return 0;} | | | scons: Configure: ".sconf_temp/conftest_e73942b1e04111dec1918a18e43ee693_0.o" is up to date. scons: Configure: The original builder output was: |/usr/bin/c++ -o .sconf_temp/conftest_e73942b1e04111dec1918a18e43ee693_0.o -c -std=c++11 -stdlib=libc++ -mmacosx-version-min=10.9 -I/Users/graeme/git/dials/conda_base/include -I/Users/graeme/git/dials/modules -I/Users/graeme/git/dials/modules/cctbx_project -Iannlib_adaptbx/include -I/Users/graeme/git/dials/modules/annlib_adaptbx/include -I/Users/graeme/git/dials/modules/cctbx_project/annlib_adaptbx/include .sconf_temp/conftest_e73942b1e04111dec1918a18e43ee693_0.cpp | /usr/bin/c++ -o .sconf_temp/conftest_e73942b1e04111dec1918a18e43ee693_0_3b63d4473a8f41665bd62af890bf3763 -w -stdlib=libc++ -mmacosx-version-min=10.9 -std=c++11 -stdlib=libc++ -mmacosx-version-min=10.9 .sconf_temp/conftest_e73942b1e04111dec1918a18e43ee693_0.o -L/Users/graeme/git/dials/conda_base/lib -Llib -L/Users/graeme/git/dials/modules/lib -L/Users/graeme/git/dials/modules/cctbx_project/lib clang: error: no such file or directory: '.sconf_temp/conftest_e73942b1e04111dec1918a18e43ee693_0.o' clang: error: no input files Key point is this: I can blow away the build directory and it all compiles correctly, but if I touch a file and type make I get build failures as so Has anyone a clue about this? Should I add an issue on GitHub? 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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Question/a possible typo in sampling backrub and side chain conformations in mmtbx
by Swati Jain 22 Apr '21

22 Apr '21

Hi, Not sure if this message was posted earlier or not, that is why I am reposting it. I had a couple of questions about sampling backrub and sidechains using the building or refinement modules in cctbx_project/mmtbx. 1) In the file: mmtbx.building.alternate_conformations.conformer_generation.py In the function def __call__: the if statements for checking whether the sampled side chain conformation is a rotamer outlier or not, the check in the if statement is for "selfUTLIER". Also in the function *set_up_backrub*(self): the atom "O" for the previous residue is not included in the backrun motion, as a result this atom is not moved when the backrub is implemented. I was just wondering if this is a mistake (possibly all instances of "O" being replaced by "self" which would explain both these things, and some other instances throughout the file), or is this code old and not used anymore? 2) When trying to run fit_residues.py and tst_fit_residues* scripts in mmtbx.refinement.real_space, I encountered errors mainly related to chem_data/rotamer_chi_angles/ not being present. Looks like this data is not distributed with cctbx. Is this correct, or maybe there is some other known issue ? I look forward to hearing from you. Thanks, Swati

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Question/a possible typo in sampling backrub and side chain conformations in mmtbx
by Swati Jain 20 Apr '21

20 Apr '21

Hi, I had a couple of questions about sampling backrub and sidechains using the building or refinement modules in cctbx_project/mmtbx. 1) In the file: mmtbx.building.alternate_conformations.conformer_generation.py In the function def __call__: the if statements for checking whether the sampled side chain conformation is a rotamer outlier or not, the check in the if statement is for "selfUTLIER". Also in the function *set_up_backrub*(self): the atom "O" for the previous residue is not included in the backrun motion, as a result this atom is not moved when the backrub is implemented. I was just wondering if this is a mistake (possibly all instances of "O" being replaced by "self" which would explain both these things, and some other instances throughout the file), or is this code old and not used anymore? 2) When trying to run fit_residues.py and tst_fit_residues* scripts in mmtbx.refinement.real_space, I encountered errors mainly related to chem_data/rotamer_chi_angles/ not being present. Looks like this data is not distributed with cctbx. Is this correct, or maybe there is some other known issue ? I look forward to hearing from you. Thanks, Swati

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MTZ object creation bug or feature?
by Robert Oeffner 30 Mar '21

30 Mar '21

I wonder if anyone has noticed the behaviour that the creation of columns in an mtz object seems to suffer from a problem. The script below creates an mtz object from three miller arrays of intensities, amplitudes and anomalous differences together with their sigmas on 5 reflections. The intention is that the mtz object should also consist of three pairs of columns ( I,SIGI and F,SIGF and DANO,SIGDANO). However the script shows that if the miller array with anomalous differences is added as the last miller array then the resulting mtz object is messed up: It has grouped F,SIGF and DANO,SIGDANO together as 10 reflections instead of just 5. Only if the miller array with anomalous differences is added as the second miller array after the intensities does the resulting mtz object contain the three distinct pairs of columns I,SIGI and F,SIGF and DANO,SIGDANO as intended each with 5 reflections. from cctbx.xray import observation_types from cctbx.array_family import flex from cctbx import miller from cctbx import crystal xs = crystal.symmetry(unit_cell=(50,50,40, 90,90,120), space_group_symbol="P3 1") mi = flex.miller_index([(1,-2,3), (0,0,-3), (1, 2, 3), (0, 1, 2), (1, 0, 2)]) ma1 = miller.array( miller.set(xs, mi), flex.double( [ 11.2, 6.3, 26.1, 14.9, 2.4 ] ), sigmas=flex.double( [ 13.6, 6.3, 24.9, 6.2, 11.1 ] ) ) ma2 = miller.array( miller.set(xs, mi), flex.double( [ 8.2, 26.3, 2.1, 4.9, 32.4 ] ), sigmas=flex.double( [ 3.6, 76.3, 2.9, 61.2, 1.1 ] ) ) ma3 = miller.array( miller.set(xs, mi), flex.double( [ 8.2, 26.3, 2.1, 4.9, 32.4 ] ), sigmas=flex.double( [ 3.6, 76.3, 2.9, 61.2, 1.1 ] ) ) mtz1 = ma1.as_mtz_dataset(column_root_label = "I", column_types = "JQ") mtz1.add_miller_array(ma2, column_root_label = "F", column_types = "FQ") mtz1.add_miller_array(ma3, column_root_label = "DANO", column_types = "DQ") mtz1.mtz_object().as_miller_arrays() # unexpected F,SIGF,DANO,SIGDANO array looks messed up mtz2 = ma1.as_mtz_dataset(column_root_label = "I", column_types = "JQ") mtz2.add_miller_array(ma3, column_root_label = "DANO", column_types = "DQ") mtz2.add_miller_array(ma2, column_root_label = "F", column_types = "FQ") mtz2.mtz_object().as_miller_arrays() # looks correct Is this a bug, a well known feature or am I simply doing something wrong? Many thanks, Rob -- Robert Oeffner, Ph.D. Research Associate, The Read Group Department of Haematology, Cambridge Institute for Medical Research University of Cambridge Cambridge Biomedical Campus The Keith Peters Building Hills Road Cambridge CB2 0XY www.cimr.cam.ac.uk/investigators/read/index.html tel: +44(0)1223 763234 -- This email has been checked for viruses by AVG. https://www.avg.com

3 3

Generate mtz from pdb
by Academic Research 06 Mar '21

06 Mar '21

Dear All, Is it possible to generate an .mtz FFT file from a .pdb file in cctbx? the equivalent of "sfall XYZIN filename.pdb HKLOUT filename.mtz" in CCP4? Regards, AC

2 1

testing newer versions of boost
by Robert Oeffner 12 Feb '21

12 Feb '21

Hi, I'm testing newer versions of boost than 1.70 currently distributed with CCTBX. I can't remember if I have to do something special other than unpacking the zip file, say boost_1_74_0.zip, that I download from boost.org and put it into the modules directory for my cctbx build. But I get several errors during build like: C:\Users\Oeffner\OeffnerStuff\Work\PhenixVoyager\modules\boost\libs\filesystem\src\codecvt_error_category.cpp(71): error C2491: 'boost::filesystem::codecvt_error_category': definition of dllimport function not allowed I'm have tried with the VS2015, VS2017 and the VS2019 compiler and they all complain. So I'm wondering if there are some other magic invocations that have to be done before building with a new version of boost. Thanks in advance for any suggestions, Rob -- Robert Oeffner, Ph.D. Research Associate, The Read Group Department of Haematology, Cambridge Institute for Medical Research University of Cambridge Cambridge Biomedical Campus The Keith Peters Building Hills Road Cambridge CB2 0XY www.cimr.cam.ac.uk/investigators/read/index.html tel: +44(0)1223 763234 -- This email has been checked for viruses by AVG. https://www.avg.com

2 2

Find nearest orthonormal matrix
by Robert Oeffner 25 Jan '21

25 Jan '21

Does the CCTBX has a routine for that? I didn't find anything in the scitbx module. But I came across a procedure online here: http://people.csail.mit.edu/bkph/articles/Nearest_Orthonormal_Matrix.pdf If not already in the CCTBX I plan to include a pythonic version of it within the next few days. Rob -- Robert Oeffner, Ph.D. Research Associate, The Read Group Department of Haematology, Cambridge Institute for Medical Research University of Cambridge Cambridge Biomedical Campus The Keith Peters Building Hills Road Cambridge CB2 0XY www.cimr.cam.ac.uk/investigators/read/index.html tel: +44(0)1223 763234 -- This email has been checked for viruses by AVG. https://www.avg.com

3 2

(not really cctbx: PHENIX release bundle content: .o files)
by Winter, Graeme (DLSLtd,RAL,LSCI) 25 Jan '21

25 Jan '21

Hi All, Could not think of a better place to ask this question Installed a PHENIX update this morning and noticed it is quite a substantial download - hard to avoid, in this modern day. While unpacking I noticed it contained a lot of object files - totting it up seems to be ~ 450 MB of .o files which are probably not useful for the average end user. Just wondered, are these worth stripping out before making the release bundles? I note the same is true for DIALS so I am not claiming some moral high ground here & also https://github.com/dials/dials/discussions/1563 … looks like my colleagues decided to pick up on this & happened to agree Just thought worth asking Cheers 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

2 1

Space-saving tips
by Tristan Croll 25 Jan '21

25 Jan '21

Hi all, Following on from Graeme's email about .o files, another way to quite dramatically reduce the size of the distribution (with little impact on code complexity or performance) would be to keep all the various text-based data files in .zip format. With modern Python fetching the data from these is little different from working with uncompressed files anyway (1-2 extra lines of code, generally negligible runtime cost). A couple of snippets as an example from ISOLDE (where I keep all MD ligand definition files in a .zip): To get a list of the file contents: def _ligand_db_from_zip(self, ligand_zip): from zipfile import ZipFile import os namelist = [] with ZipFile(ligand_zip) as zf: for fname in zf.namelist(): name, ext = os.path.splitext(fname) if ext.lower() == '.xml': namelist.append(name) return namelist To read a given file from the zip as needed: if ligand_db is not None: zip, namelist = ligand_db if name in namelist: from zipfile import ZipFile logger.info('Loading residue template for {} from internal database'.format(name)) with ZipFile(zip) as zf: with zf.open(name+'.xml') as xf: forcefield.loadFile(xf) Even just doing this for the CaBLAM contour data cuts about 160 MB off the size of the uncompressed distribution. Best regards, Tristan

1 0

Cleaning clutter / pre-commit hooks
by Winter, Graeme (DLSLtd,RAL,LSCI) 25 Jan '21

25 Jan '21

Greetings cctbxbb Was reminded a moment ago about clutter and pre-commit hooks and wondered if there was merit in revisiting this question for cctbx? Not suggesting that pre-commit hooks should be mandatory (though you can git commit -n even if they are) but thinking that it would be a useful way of avoiding doubling up on commits and “failed builds” due to clutter Welcome viewpoints If consensus is not against the use of pre-commit hooks we can try and adapt some from e.g. dials for use here but I would not bother with this if people prefer to manually remove clutter Cheers 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

1 0

alternative to scipy.linalg.eig
by Robert Oeffner 10 Dec '20

10 Dec '20

scipy.linalg.eig is useful for diagonalising a 3x3 matrix to find eigenvalues and eigenvectors. Does anybody know if there is code in CCTBX which can also do this? Rob -- This email has been checked for viruses by AVG. https://www.avg.com

3 2

Power disruption (12/1 11 pm to 12/2 2 pm)
by Billy Poon 02 Dec '20

02 Dec '20

Hi everyone, Sorry for the short notice, but due to some electrical work in our building, several of the Berkeley servers will be shut down later tonight at 11 pm Pacific and will return tomorrow afternoon at 2 pm Pacific. This will affect: - The Phenix web site (http://phenix-online.org/) - The CCI web site (http://cci.lbl.gov/) - The Structural Biology Technology Portal (http://technology.sbkb.org/) Bug reports and emails requesting help should be queued and we will receive them once the servers are back online. We apologize for any inconvenience. -- Billy K. Poon Research Scientist, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory 1 Cyclotron Road, M/S 33R0345 Berkeley, CA 94720 Tel: (510) 486-5709 Fax: (510) 486-5909 Web: https://phenix-online.org

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Re: [cctbxbb] [git/cctbx_project] master: de-clutter (e9be98075a)
by Robert Oeffner 07 Oct '20

07 Oct '20

Hi Graeme, It's just a simple call to the libtbx.clean_clutter script. But with the path set explicitly so it only works for this clone of the repo. Rob [hook "precommit"] cmdline = C:\\Users\\Oeffner\\Work\\Phenix\\phenix-installer-dev-3981-intel-windows-x86_64\\build\\bin\\libtbx.clean_clutter.bat wait = true show = true On 07-10-2020 14:33, Winter, Graeme (DLSLtd,RAL,LSCI) wrote: > Hi Rob, > > No worries - the deluge of commits last night with the same fricken > message have made my hyper sensitive and I have had a pet hate of > clean clutter for a long while, and your commit happened to come along > while I had it in my head > > I really think universal pre-commit hooks would be _a good thing_ > > if you wanted to circulate the hook in question you may also help > others… though I seem to recall there are some who dislike things like > pre-commit hooks as somehow impinging on their freedom or similar… > > Cheers Graeme > >> On 7 Oct 2020, at 14:23, Robert Oeffner <rdo20(a)cam.ac.uk >> <mailto:[email protected]>> wrote: >> >> Sorry about the noise in the commit history. I have now put a >> pre-commit hook in my git settings that runs clean_clutter on my >> clone of the cctbx repo. >> >> Rob >> >> >> On 07-10-2020 13:36, Winter, Graeme (DLSLtd,RAL,LSCI) wrote: >>> Hi Folks >>> >>> Would anyone be offended if we had a pre-commit hook which ran the >>> clutter / unused imports tests to stop the history fulling up with >>> clean clutter commits? >>> >>> If clutter is important, probably should not let it in in the first >>> place? >>> >>> I’m not suggesting anything extreme like black, like we use for >>> dxtbx and dials, just running the tools that developers are supposed >>> to run before commits >>> >>> Cheers Graeme >>> >>>> Begin forwarded message: >>>> >>>> *From: *CCTBX commit <diamondlightsource.jenkins(a)GMAIL.COM >>>> <mailto:[email protected]>> >>>> *Subject: **[git/cctbx_project] master: de-clutter (e9be98075a)* >>>> *Date: *7 October 2020 at 12:56:50 BST >>>> *To: *CCTBX-COMMIT(a)JISCMAIL.AC.UK <mailto:[email protected]> >>>> *Reply-To: *cctbxbb(a)PHENIX-ONLINE.ORG >>>> <mailto:[email protected]> >>>> >>>> Repository : https://github.com/cctbx/cctbx_project/ >>>> <https://github.com/cctbx/cctbx_project/> >>>> On branch : master >>>> Link : >>>> https://github.com/cctbx/cctbx_project/commit/e9be98075a31f4584f1eca41f9eba… >>>> >>>> ------------------------------------------------------------------------ >>>> >>>> >>>> commit e9be98075a31f4584f1eca41f9eba5e408d0cb8f >>>> Author: Robert Oeffner <rdo20(a)cam.ac.uk <mailto:[email protected]>> >>>> Date: Wed Oct 7 12:56:50 2020 +0100 >>>> >>>> de-clutter >>>> >>>> >>>> ------------------------------------------------------------------------ >>>> >>>> >>>> e9be98075a31f4584f1eca41f9eba5e408d0cb8f >>>> cctbx/miller/__init__.py | 0 >>>> 1 file changed, 0 insertions(+), 0 deletions(-) >>>> >>>> >>>> ------------------------------------------------------------------------ >>>> >>>> To unsubscribe from the CCTBX-COMMIT list, click the following link: >>>> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCTBX-COMMIT&A=1 >>>> >>> >>> >>> -- >>> >>> 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 >>> >>> >>> _______________________________________________ >>> cctbxbb mailing list >>> cctbxbb(a)phenix-online.org >>> http://phenix-online.org/mailman/listinfo/cctbxbb >> -- >> Robert Oeffner, Ph.D. >> Research Associate, The Read Group >> Department of Haematology, >> Cambridge Institute for Medical Research >> University of Cambridge >> Cambridge Biomedical Campus >> The Keith Peters Building >> Hills Road >> Cambridge CB2 0XY >> www.cimr.cam.ac.uk/investigators/read/index.html >> tel: +44(0)1223 763234 >> >> <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_cam…> >> Virus-free. www.avg.com >> <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_cam…> >> >> > > -- > > 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 > -- Robert Oeffner, Ph.D. Research Associate, The Read Group Department of Haematology, Cambridge Institute for Medical Research University of Cambridge Cambridge Biomedical Campus The Keith Peters Building Hills Road Cambridge CB2 0XY www.cimr.cam.ac.uk/investigators/read/index.html tel: +44(0)1223 763234 -- This email has been checked for viruses by AVG. https://www.avg.com

1 0

Fwd: [git/cctbx_project] master: de-clutter (e9be98075a)
by Winter, Graeme (DLSLtd,RAL,LSCI) 07 Oct '20

07 Oct '20

Hi Folks Would anyone be offended if we had a pre-commit hook which ran the clutter / unused imports tests to stop the history fulling up with clean clutter commits? If clutter is important, probably should not let it in in the first place? I’m not suggesting anything extreme like black, like we use for dxtbx and dials, just running the tools that developers are supposed to run before commits Cheers Graeme Begin forwarded message: From: CCTBX commit <diamondlightsource.jenkins(a)GMAIL.COM<mailto:[email protected]>> Subject: [git/cctbx_project] master: de-clutter (e9be98075a) Date: 7 October 2020 at 12:56:50 BST To: CCTBX-COMMIT(a)JISCMAIL.AC.UK<mailto:[email protected]> Reply-To: cctbxbb(a)PHENIX-ONLINE.ORG<mailto:[email protected]> Repository : https://github.com/cctbx/cctbx_project/ On branch : master Link : https://github.com/cctbx/cctbx_project/commit/e9be98075a31f4584f1eca41f9eba… ________________________________ commit e9be98075a31f4584f1eca41f9eba5e408d0cb8f Author: Robert Oeffner <rdo20(a)cam.ac.uk<mailto:[email protected]>> Date: Wed Oct 7 12:56:50 2020 +0100 de-clutter ________________________________ e9be98075a31f4584f1eca41f9eba5e408d0cb8f cctbx/miller/__init__.py | 0 1 file changed, 0 insertions(+), 0 deletions(-) ________________________________ To unsubscribe from the CCTBX-COMMIT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCTBX-COMMIT&A=1 -- 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

2 1

Clutter etc.
by Winter, Graeme (DLSLtd,RAL,LSCI) 03 Oct '20

03 Oct '20

Hi Folks Please could we make less of a big deal about clutter? I have been hacking away for weeks at a PR & errors such as 2020-10-03T09:39:50.9328925Z Generating script. 2020-10-03T09:39:50.9348357Z ========================== Starting Command Output =========================== 2020-10-03T09:39:50.9378363Z [command]/bin/bash --noprofile --norc /home/vsts/work/_temp/2787f38a-d1cc-4c10-b0bd-c9b041b41631.sh 2020-10-03T09:40:32.0565443Z 2020-10-03T09:40:32.0566065Z mmtbx/model/model.py: unused imports=1 2020-10-03T09:40:32.0566273Z 2020-10-03T09:40:32.0566573Z *** To clean up please use: libtbx.find_unused_imports_crude *** 2020-10-03T09:40:32.0566824Z 2020-10-03T09:40:32.0711947Z 2020-10-03T09:40:32.0785277Z ##[error]Bash exited with code '1'. 2020-10-03T09:40:32.0802183Z ##[section]Finishing: Check for clutter 2020-10-03T09:40:32.0831426Z ##[section]Starting: Checkout cctbx/cctbx_project@refs/pull/533/merge to ./modules/cctbx_project 2020-10-03T09:40:32.0841670Z ============================================================================== 2020-10-03T09:40:32.0842063Z Task : Get sources 2020-10-03T09:40:32.0842444Z Description : Get sources from a repository. Supports Git, TfsVC, and SVN repositories. 2020-10-03T09:40:32.0842850Z Version : 1.0.0 2020-10-03T09:40:32.0843106Z Author : Microsoft 2020-10-03T09:40:32.0843503Z Help : [More Information](https://go.microsoft.com/fwlink/?LinkId=798199) 2020-10-03T09:40:32.0843947Z ============================================================================== 2020-10-03T09:40:32.4896538Z Cleaning any cached credential from repository: cctbx/cctbx_project (GitHub) 2020-10-03T09:40:32.4948059Z ##[section]Finishing: Checkout cctbx/cctbx_project@refs/pull/533/merge to ./modules/cctbx_project 2020-10-03T09:40:32.5010291Z ##[section]Starting: Finalize Job 2020-10-03T09:40:32.5043249Z Cleaning up task key 2020-10-03T09:40:32.5044549Z Start cleaning up orphan processes. 2020-10-03T09:40:32.5217555Z ##[section]Finishing: Finalize Job 2020-10-03T09:40:32.5261526Z ##[section]Finishing: syntax python2.7 are making it hard to actually make the tests pass (this change is something I have not touched) Is it really worth breaking builds in PR’s because of some white space / unused imports in unrelated files? Cheers 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

1 2

Simple C++11 async example
by Tristan Croll 02 Oct '20

02 Oct '20

Hi all, For anyone who's interested: following on from my quick demo of the use of std::async to simplify threading of long-running tasks called from Python, I've put some example code at https://github.com/tristanic/async-hello-world/tree/master/src (implemented as a ChimeraX plugin for demo purposes, but the C++ code and bindings are entirely generic). To re-iterate what this is about, and why I think it's important: in brief, for most real-world problems Python-level threading is not particularly useful since (except in specific cases) the Global Interpreter Lock limits the overall performance to no better than - and often much worse than - single-threaded code. While multiprocessing can be an option for some tasks, it's (a) slow to get started, (b) memory-hungry due to the need for each process to have a complete copy of all the data, (c) rather difficult to organise with respect to intercommunication, and (d) not very cross-platform friendly (I'm looking at you, Windows!). The point of this example is to show that with C++11 organising the threading at the C++ level can often end up being both the simplest and fastest approach - it's only a dozen or so extra lines of fairly boilerplate code required to allow the Python programmer to choose between running the exact same function either in the main thread or asynchronously in a new one. Why I think it's important: I've said in the past, and continue to believe, that we should be aiming for (interactive) model building, validation and refinement to merge together into a single integrated process - as much as anything, ISOLDE is meant to be the proof of principle that this is a possibility. But for that to work, high-performance and cross-platform parallelism is a real necessity. The approach described here is how I'm currently getting ChimeraX to maintain 30+ fps graphics performance while simultaneously running interactive molecular dynamics and structure factor calculations. I suspect there are many functions in CCTBX that could potentially benefit from this approach even when not considering GUI applications. Best regards, Tristan

5 6

boost python conversions help needed
by Winter, Graeme (DLSLtd,RAL,LSCI) 30 Sep '20

30 Sep '20

Hi All, In the branch https://github.com/cctbx/cctbx_project/tree/fixed-width-int-types I am working to add a full range of fixed-width integer types to allow explicit reading of binary data without conversion from images (amongst other things) - mostly I’ve got something _working_ but tests fail because stdout / err contains Standard error: /Users/graeme/svn/cctbx/conda_base/python.app/Contents/lib/python3.6/importlib/_bootstrap.py:219: RuntimeWarning: to-Python converter for scitbx::af::shared<unsigned int> already registered; second conversion method ignored. has anyone got any hints where these may be registered? The details of the low level flex implementation seems to be minimally documented, and the error has no useful stack trace, so I am at a bit of a loss as to where the other unsigned int conversion is registered. Some pointers from someone who has delved into these in the past would be welcome - I have spent a couple days trying to find what I am doing wrong and have so far failed - hopefully someone on the list knows their way around in here Cheers 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

3 4

Documentation on caching mechanisms implemented in structure factor calculation
by Jan M. Simons 30 Sep '20

30 Sep '20

Hello fellow researchers and scientists, It's been a while since I actively worked with cctbx, but now I wonder if there is some in depth documentation on how the structure factor calculation in the cctbx xray module is done. I'm especially interested in caching strategies employed to speed up the calculation during refinement runs (especially in the case of small molecules using direct summation). So is there a kind of caching that keeps (partial) structure factor contributions of each individual scatterer cached so that only the partials of shifted scatterers have to be recalculated? If so is there a python interface for accessing those? Also is there an option to simulate/map the f_calc amplitudes onto a 1dimensional 2theta or d* axis to compare those to powder diffraction patterns? Thanks in advance for giving me some guidance on this (especially if there have been some recent additions to these modules). Cheers Jan

3 2