- cctbxbb - phenix-online.org

reflection conditions for non-standard settings
by David Waterman 06 Jun '11

06 Jun '11

Hi, I'm new to cctbx and to this mailing list, so please let me first apologise if the answer to this question should be obvious, or lies in the archive. I want a list of general reflection conditions for all space groups and settings listed in the CCP4 file syminfo.lib. At first I thought I could get this information from the online version of ITC vol A, but I soon realised that only certain standard settings are included. To avoid deriving them all by hand from the symop and cenop lines, I wonder if there is a foolproof way I can get this information from cctbx, but I don't know where to begin. Perhaps something in sgtbx? Many thanks -- David

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Introducing arbitrary translations in symmetry operations
by Emre S. Tasci 03 Jun '11

03 Jun '11

Dear All, We are trying to identify affine normalizers' space group from the additional operators, but having difficulties in introducing the arbitrary translations. As an example, suppose that our "base" space group is 25, and the additional operators are: -x,-y,-z x+1/2,y,z x,y+1/2,z x,y,z+t which, combined, defines P1 mmm But we couldn't find a way to introduce "x,y,z+t" while we are "expand_smx"ing the space group with these operators. Any ideas how to do this? With my thanks in advance, Emre -- =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- Emre S. Tasci - http://www.emresururi.com Fisica de la Materia Condensada Facultad de Ciencia y Tecnologia Universidad del Pais Vasco Apartado 644 48080 Bilbao / Spain -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=

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Re: [cctbxbb] Best way to compare incomplete f_hkl to calculated f_hkl
by Ralf W. Grosse-Kunstleve 11 Apr '11

11 Apr '11

Hi Jan, There are two steps to think about: .map_to_asu() and .common_set() or .common_sets(). Look for these methods in cctbx/regression/tst_miller.py, then add print statements to see how they work (run the command with e.g. "P31" so that it only exercisesone space group). However, the best way to compute f_calc given an array of f_obs is via f_calc = f_obs.structure_factors_from_scatterers( xray_structure).f_calc() This way the f_calc are directly compatible with the f_obs array. Ralf >________________________________ >From: Jan Marten Simons <marten(a)xtal.rwth-aachen.de> >To: cctbxbb(a)phenix-online.org >Sent: Monday, April 11, 2011 3:00 AM >Subject: Re: [cctbxbb] Best way to compare incomplete f_hkl to calculated f_hkl > >Hi, > >I'm looking at the best (=fastest) way to compare a (possibly incomplete) list >of observed reflections f_hkl_obs (or fo2_hkl_obs) to the f_hkl_calc of >calculated structure factors or intensities from a model structure. > >in miller.py there is a function to calculate a difference between f_obs and >f_calc, but it asserts that all reflections are present in f_obs: > >def f_obs_minus_f_calc(self, f_obs_factor, f_calc): >assert f_calc.is_complex_array() >assert self.indices().all_eq(f_calc.indices()) >assert self.anomalous_flag() is f_calc.anomalous_flag() >... > >In my case it's possible that some reflections could not be observed so they >should either be skipped or be assumed to be of zero intensity. As I could not >locate the definition for .all_eq(...), yet I'm not sure if this is already >handled and if it is how it is done. > >Then there is f_obs_minus_xray_structure_f_calc in miller.py as well. Would >this be a better approach if the model structure changes quite often? What if >I just got f_calc from another source (like doing some custom sped-up partial >structure factor calculation)? > >In general: What would be your advice on this with cctbx? > > >With regards, > >Dipl. Phys. > Jan M. Simons > >Institute of Crystallography >RWTH Aachen University >_______________________________________________ >cctbxbb mailing list >cctbxbb(a)phenix-online.org >http://phenix-online.org/mailman/listinfo/cctbxbb > > >

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Best way to compare incomplete f_hkl to calculated f_hkl
by Jan Marten Simons 11 Apr '11

11 Apr '11

Hi, I'm looking at the best (=fastest) way to compare a (possibly incomplete) list of observed reflections f_hkl_obs (or fo2_hkl_obs) to the f_hkl_calc of calculated structure factors or intensities from a model structure. in miller.py there is a function to calculate a difference between f_obs and f_calc, but it asserts that all reflections are present in f_obs: def f_obs_minus_f_calc(self, f_obs_factor, f_calc): assert f_calc.is_complex_array() assert self.indices().all_eq(f_calc.indices()) assert self.anomalous_flag() is f_calc.anomalous_flag() ... In my case it's possible that some reflections could not be observed so they should either be skipped or be assumed to be of zero intensity. As I could not locate the definition for .all_eq(...), yet I'm not sure if this is already handled and if it is how it is done. Then there is f_obs_minus_xray_structure_f_calc in miller.py as well. Would this be a better approach if the model structure changes quite often? What if I just got f_calc from another source (like doing some custom sped-up partial structure factor calculation)? In general: What would be your advice on this with cctbx? With regards, Dipl. Phys. Jan M. Simons Institute of Crystallography RWTH Aachen University

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Use of cctbx with C++
by Flavio Zamponi 16 Mar '11

16 Mar '11

Hi all, I would like to use cctbx with C++. To start with I would like to do something basic, like: >/ from cctbx import xray />/ />/ xs = xray.structure.from_cif(file_path="my.cif") / I looked into the cctbx functions/class list, but I could not find something similar for C++. Can someone help me? Many thanks in advance, Flavio

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Docstrings and online reference
by Jan Marten Simons 10 Feb '11

10 Feb '11

Hi all, as you might have noticed I started to add some docstrings to functions. The purpose of those is to give a user of the toolbox an idea of this: 1. What's the purpose of the object (function/method/class/...)? 2. What objects should be thrown at it as input/keyword arguments? 3. What kind of object does one get as return value? I try to extract the information only from the source code, so it's possible that I sometimes don't get it right, as I'm just starting to explore the inner workings of the toolbox and esp. phenix related parts are (yet) quite obscure for me. I'm trying to document objects in a consistent way, so that a user (as well as ourself) doesn't get confused. I invite you all to adapt the scheme for new functions/objects you code and request comments on further improving it before extending its use, so that it's useful and to your likeing as well. A current example of one such docstring: def set_u_iso(self, value = None, values = None, selection = None): """Set isotropic mean thermic displacements of scatterers Input: value -- (optional) a single double value to set all u_iso of selected scatterers to values -- (optional) an array of double values to set all u_iso of selected scatterers to selection -- (optional) an array of bools to select scatterers to be updated with new u_iso values Returns: cctbx.xray.structure """ [...] During my first pass I noticed some already existing docstrings which are also shown in the online docs at e.g. http://cctbx.sourceforge.net/current/python/cctbx.xray.structure.html. Are those pages automatically generated via a cronjob or does it take a manual update to get this information up2date? Cheers, Jan

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Missing gaussians for some ions?
by Jan Marten Simons 23 Dec '10

23 Dec '10

Hi, I did some more tests using cif files from cod and found out that some of those trigger errors like this for http://www.crystallography.net/cif/1/1000029.cif: Traceback (most recent call last): File "Check_F_calc.py", line 29, in <module> f_calc = structure.structure_factors(d_min=1.0).f_calc() File "/home/marten/Arbeit/cctbx- latest/cctbx_sources/cctbx/xray/structure.py", line 813, in structure_factors algorithm=algorithm) File "/home/marten/Arbeit/cctbx- latest/cctbx_sources/cctbx/xray/structure_factors/from_scatterers.py", line 53, in __call__ miller_set=miller_set) File "/home/marten/Arbeit/cctbx- latest/cctbx_sources/cctbx/xray/structure_factors/from_scatterers_fft.py", line 32, in __init__ tolerance_positive_definite=manager.tolerance_positive_definite()) RuntimeError: gaussian not defined for scattering_type "Y4+". The cif file itself can be read and gives a valid summary: Number of scatterers: 13 At special positions: 5 Unit cell: (7.82927, 7.82927, 5.70757, 90, 90, 120) Space group: P 3 1 c (No. 159) Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso Y1 Y4+ 2 ( 0.3333 0.6667 0.2420) 0.27 0.0000 [ - ] Si1 Si4+ 6 ( 0.5087 0.0819 0.2130) 0.77 0.0000 [ - ] Al1 Al3+ 6 ( 0.5087 0.0819 0.2130) 0.23 0.0000 [ - ] Si2 Si4+ 6 ( 0.1706 0.2533 0.0020) 0.77 0.0000 [ - ] Al2 Al3+ 6 ( 0.1706 0.2533 0.0020) 0.23 0.0000 [ - ] N1 N3- 2 ( 0.0000 0.0000 0.0000) 0.94 0.0000 [ - ] O1 O2- 2 ( 0.0000 0.0000 0.0000) 0.06 0.0000 [ - ] N2 N3- 2 ( 0.3333 0.6667 0.6530) 0.94 0.0000 [ - ] O2 O2- 2 ( 0.3333 0.6667 0.6530) 0.06 0.0000 [ - ] N3 N3- 6 ( 0.3458 -0.0472 -0.0050) 0.94 0.0000 [ - ] O3 O2- 6 ( 0.3458 -0.0472 -0.0050) 0.06 0.0000 [ - ] N4 N3- 6 ( 0.3219 0.3180 0.2460) 0.94 0.0000 [ - ] O4 O2- 6 ( 0.3219 0.3180 0.2460) 0.06 0.0000 [ - ] Y1: 0.3333 0.6667 0.2420 point group type: 3 special position operator: 1/3,2/3,z Si1: 0.5087 0.0819 0.2130 point group type: 1 special position operator: x,y,z Al1: 0.5087 0.0819 0.2130 point group type: 1 special position operator: x,y,z Si2: 0.1706 0.2533 0.0020 point group type: 1 special position operator: x,y,z Al2: 0.1706 0.2533 0.0020 point group type: 1 special position operator: x,y,z N1: 0.0000 0.0000 0.0000 point group type: 3 special position operator: 0,0,z O1: 0.0000 0.0000 0.0000 point group type: 3 special position operator: 0,0,z N2: 0.3333 0.6667 0.6530 point group type: 3 special position operator: 1/3,2/3,z O2: 0.3333 0.6667 0.6530 point group type: 3 special position operator: 1/3,2/3,z N3: 0.3458 -0.0472 -0.0050 point group type: 1 special position operator: x,y,z O3: 0.3458 -0.0472 -0.0050 point group type: 1 special position operator: x,y,z N4: 0.3219 0.3180 0.2460 point group type: 1 special position operator: x,y,z O4: 0.3219 0.3180 0.2460 point group type: 1 special position operator: x,y,z Other cif files give other missing gaussians: http://www.crystallography.net/cif/1/1000145.cif: > RuntimeError: gaussian not defined for scattering_type "V4+". http://www.crystallography.net/cif/1/1000181.cif: > RuntimeError: gaussian not defined for scattering_type "H1+". http://www.crystallography.net/cif/1/1000353.cif: > RuntimeError: gaussian not defined for scattering_type "H1+". I'm not sure if this is a problem related to the notation used in those cif files or if cctbx is missing some data here that should be added to it. With regards, Dipl. Pyhs. Jan M. Simons Institute of Crystallography RWTH Aachen University

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State of python3 support?
by Jan Marten Simons 15 Dec '10

15 Dec '10

Hi, as I've noticed from the changelogs cctbx is closely following python 2.x releases. Now I wonder if there are plans to move over to python3 soon? If I got it right, python 2.6 and 2.7 already offer most of python3 features and syntax as optional modules, so that the code can be prepared in advance (like converting print into print()-functions etc. [1] has some ideas on why and how to do a port. So I'm interested in your thoughts about python3 and cctbx. [1] http://peadrop.com/blog/2009/04/05/porting-your-code-to-python-3/ With regards, Jan M. Simons Institute of Crystallography RWTH Aachen

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How to load a structure from a .cif file?
by Jan Marten Simons 14 Dec '10

14 Dec '10

Hi, I've just started to work up some code for my phd. I've found cctbx to be quite a nice code base for my goals. So far I've seen that there is quite a large ammount of functions implemented, but in my opinion documentation on how to use them is either hidden or not in very verbose state. So from looking at the source I'm pretty confident that cctbx can load a crystalstructure from a .cif file (like those obtained from COD, http://www.crystallography.net/). But so far I've not been able to figure out how to do this. My experiments included: from iotbx import crystal_symmetry_from_any as sym_from_any from iotbx import file_reader file_name = "./xtal_data/9008806.cif" structure = file_reader.any_file(file_name) #gives an object, but not a structure # or structure = sym_from_any.extract_from(file_name) # returns none print(str(structure)) structure.show_summary().show_scatterers() Could you give me a hint into the right direction, please? With regards, Jan Simons

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Re: [cctbxbb] Help : CCTBX working
by Swapnil U Shinde 24 Nov '10

24 Nov '10

Hello I have installed CCTBX correctly and both tests run fine.Though when I try to import cctbx it throwing me error as 'no module named cctbx' e.g from cctbx import xray ImportError: No module named cctbx Does it mean python is not properly linked with cctbx.Please help me on this. Additional info: Python 2.6.6 Windows 7 OS Please let me know how to resolve this issue. Thanks in advance.. Thanks & Regards Swapnil U. Shinde ----- Original Message ----- From: Swapnil U Shinde <sshinde2(a)gmu.edu> Date: Tuesday, November 23, 2010 2:51 pm Subject: Help : CCTBX working > Hello > I am using EPD for python,numpy,scipy and cctbx on windows 7 > machine.(I compiled cctbx from windows studio 2010). Test results > for all are attached herewith. > In my code cctbx is accessed as - > ######### > cmmd2 = "cctbx.python \"" > cmddir = FIXDIR(os.getcwd()) > print "os.getcwd" > print os.getcwd() > print "****MML****: GetUnitCell_2.py" > cmmd2 = cmmd2 + cmddir + "GetUnitCell_2.py\"" > print "cmmd2" > print cmmd2 > #-------------------------------------- > # Execute GetUnitCell.py > #-------------------------------------- > bufsize = 1 > try: > print "*** Executing cctbx" > p2 = Popen(cmmd2, shell=True, bufsize=bufsize, stdin=PIPE, > stdout=PIPE, stderr=PIPE) > output2 = p2.communicate(input = allout) > ############# > cmmd2 is showing correct path of module GetUnitCell_2.py. However > output2 is coming empty which shows cctbx is not being accessed > properly. I am not sure whether it is because of faulty > installation or bug in code. > > Please advise how to proceed on this issue.I am stuck on it for > long time. > Thanks in advance!!! > > Thanks & Regards > Swapnil U. Shinde >

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Help : CCTBX working
by Swapnil U Shinde 23 Nov '10

23 Nov '10

Hello I am using EPD for python,numpy,scipy and cctbx on windows 7 machine.(I compiled cctbx from windows studio 2010). Test results for all are attached herewith. In my code cctbx is accessed as - ######### cmmd2 = "cctbx.python \"" cmddir = FIXDIR(os.getcwd()) print "os.getcwd" print os.getcwd() print "****MML****: GetUnitCell_2.py" cmmd2 = cmmd2 + cmddir + "GetUnitCell_2.py\"" print "cmmd2" print cmmd2 #-------------------------------------- # Execute GetUnitCell.py #-------------------------------------- bufsize = 1 try: print "*** Executing cctbx" p2 = Popen(cmmd2, shell=True, bufsize=bufsize, stdin=PIPE, stdout=PIPE, stderr=PIPE) output2 = p2.communicate(input = allout) ############# cmmd2 is showing correct path of module GetUnitCell_2.py. However output2 is coming empty which shows cctbx is not being accessed properly. I am not sure whether it is because of faulty installation or bug in code. Please advise how to proceed on this issue.I am stuck on it for long time. Thanks in advance!!! Thanks & Regards Swapnil U. Shinde

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Help: cctbx installation and working
by Swapnil U Shinde 22 Nov '10

22 Nov '10

Hello I am new to cctbx user world and facing problem with cctbx working. I am having working python code with 3 libraries- Scipy Numpy cctbx I am using Enthought EPD which has python 2.6, scipy and numpy. http://www.enthought.com/products/epd.php All these things are working fine and then I installed cctbx from http://cctbx.sourceforge.net/current_cvs/installation.html#manually-buildin… (from Windows 2000 and higher) cctbx test cases are also running fine as there are no traceback calls.(test outputs are attached) However when I am running my python code it is giving error at cctbx interface. print "*** Executing cctbx" p2 = Popen(cmmd2, shell=True, bufsize=bufsize, stdin=PIPE, stdout=PIPE, stderr=PIPE) output2 = p2.communicate(input = allout) Here input (allout) is not empty but still output2 is coming empty which causes problems in next processing. It would be really great if you can tell me what problem is exactly and resolution on it. Please help me out in solving this issue.Let me know if you need more details. Hoping for your positive response!! Thanks in advance!!! -Swapnil U. Shinde

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differential evolution
by Nikolay Mladenov 16 Nov '10

16 Nov '10

Hello all, Having nothing to do with crystallography, I downloaded cctbx only to use the python implementation of the differential evaluation. I am not knowledgeable about the details of the algorithm so I have to ask this question: Is it normal to have population members with coordinates outside of the specified limits? Thanks and regards, Nikolay Mladenov

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Reducing coordinates to asymmetric unit
by Graeme.Winter＠Diamond.ac.uk 11 Feb '10

11 Feb '10

Hi Folks, Does anyone have a handy bit of CCTBX Python code which will take a spacegroup and unit cell, and a list of coordinates, and return the list of coordinates reduced to the asymmetric unit? I tried the "dumb" approach of: use unit cell and sites -> fractional sites for site in fractional sites: for smx in sg.smx() for ltr in sg.ltr() apply smx, ltr is in asu? return and it did not always return an answer, so there's clearly somthing I don't understand. Fractional coordinates are all in [0,1). I'm sure someone must have done this! Thanks in advance, Graeme Graeme Winter Software and MX Support Scientist Diamond Light Source +44 1235 778091 (work) +44 7786 662784 (work mobile) -- 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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Bundled boost and scons
by Justin 04 Nov '09

04 Nov '09

Hi all, Is there a possibility to suppress the usage of bundled scons and boost and use the ones installed on the system? This has two reasons: first, I always like to not use bundled things if they are not heavily modified versions. Second,and that is more important in the moment. The bundled boost which I think is 1.39 has problems with >=python-2.6.3 [1]. So I'd like to use the installed boost-1.40 where the problem is already fixed by boost upstreams. Thanks justin [1] AttributeError: 'Boost.Python.StaticProperty' object attribute '__doc__' is read-only http://bugs.python.org/issue7183

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using cctbx and sgtbx module
by hari jayaram 02 Nov '09

02 Nov '09

Hi I am trying to use a Python plugin SuperSymExample which has cctbx modules sgtbx and uctbx as dependencies. I wanted to build these modules for my system python 2.5.2 on ubuntu hardy heron 8.04 64 bit linux. I downloaded the selfx file for the cctbx alone ( without Python) and then had the build complete fully. I used the setpaths utility and then modifies m,y PYTHONPATH. Now after I add the appropriate directories to my PYTHONPATH , if I import sgtbx and uctbx in a python interactive session I get an error ( see below) My PYTHONPATH has: export PYTHONPATH="$PYTHONPATH:/rawdata12/cctbx_standalone/cctbx_sources:/rawdata12/cctbx_standalone/cctbx_sources/boost_adaptbx" The error I get when I say from cctbx import sgtbx , uctbx: ImportError: __import__("boost_python_meta_ext"): libboost_python.so: undefined symbol: PyUnicodeUCS2_FromEncodedObject What can I do to avoid the error and use the Plugin correctly. Thanks Hari Detailed error message: hari@charlie:/rawdata12/cctbx_auto/cctbx_build/lib$ python Python 2.5.2 (r252:60911, Jul 22 2009, 15:33:10) [GCC 4.2.4 (Ubuntu 4.2.4-1ubuntu3)] on linux2 Type "help", "copyright", "credits" or "license" for more information. >>> from cctbx import sgtbx,uctbx Traceback (most recent call last): File "<stdin>", line 1, in <module> File "/rawdata12/cctbx_standalone/cctbx_sources/cctbx/sgtbx/__init__.py", line 2, in <module> from cctbx import uctbx File "/rawdata12/cctbx_standalone/cctbx_sources/cctbx/uctbx/__init__.py", line 1, in <module> from cctbx.array_family import flex File "/rawdata12/cctbx_standalone/cctbx_sources/cctbx/array_family/flex.py", line 1, in <module> import scitbx.array_family.flex File "/rawdata12/cctbx_standalone/cctbx_sources/scitbx/array_family/flex.py", line 1, in <module> import boost.optional File "/rawdata12/cctbx_standalone/cctbx_sources/boost_adaptbx/boost/optional.py", line 1, in <module> import boost.python File "/rawdata12/cctbx_standalone/cctbx_sources/boost_adaptbx/boost/python.py", line 45, in <module> ext = import_ext("boost_python_meta_ext") File "/rawdata12/cctbx_standalone/cctbx_sources/boost_adaptbx/boost/python.py", line 24, in import_ext + [" "+p for p in sys.path])) ImportError: __import__("boost_python_meta_ext"): libboost_python.so: undefined symbol: PyUnicodeUCS2_FromEncodedObject sys.path: /usr/lib/python2.5/site-packages /rawdata12/wx-widgets-read-only/wxPython /home/hari/ccp4-6.0.99e/share/python /rawdata12/cctbx_auto/cctbx_build/lib /home/hari /rawdata12/cctbx_standalone/cctbx_sources /rawdata12/cctbx_standalone/cctbx_sources/boost_adaptbx /usr/lib/python25.zip /usr/lib/python2.5 /usr/lib/python2.5/plat-linux2 /usr/lib/python2.5/lib-tk /usr/lib/python2.5/lib-dynload /usr/local/lib/python2.5/site-packages /usr/lib/python2.5/site-packages /usr/lib/python2.5/site-packages/Numeric /usr/lib/python2.5/site-packages/PIL /home/hari/djtrunk /usr/lib/python2.5/site-packages/kodos /usr/lib/python2.5/site-packages/gst-0.10 /var/lib/python-support/python2.5 /usr/lib/python2.5/site-packages/gtk-2.0 /var/lib/python-support/python2.5/gtk-2.0 /usr/lib/python2.5/site-packages/wx-2.8-gtk2-unicode

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Strange segementation fault
by Armin Moser 28 Jul '09

28 Jul '09

Dear cctbx-developers, I recently started to use the cctbx. Some days before i may have found a bug. Description: When I import from the cctbx and perform a division through zero (with array objects from numpy) something segfaults. I've appended a script that demonstrates this behaviour. Maybe it's just a problem with my specific system (I did not observe this behaviour on windows). I've compiled the cctbx from the unix sources with the build tag 2008_09_13_0905 on a debian testing system: Python 2.5.4, gcc 4.3.3, libboost.python1.37.0 Do you need information on other libraries too? Can anybody reproduce this or has an idea what could be wrong? Maybe someone can give me a hint how I could try to debug this? Thanks Armin -----------------8<--------------------8<------------ import numpy as np a = np.array([[1,2,3],[4,5,6]]) b = np.zeros(a.shape) b[[0,0,1],[1,2,0]] = 1 c = a/b print 'before import x/0 is not a problem' print c import cctbx from cctbx import xray, crystal, miller, sgtbx, uctbx from cctbx_array_family_flex_ext import miller_index import scitbx_array_family_flex_ext from iotbx.shelx import from_ins lo = b!= 0 c = np.ones(a.shape)*np.inf c_div = a[lo]/b[lo] c[lo] = c_div print 'after import workaround' print c print 'after import x/0 ==> segfault' print a/b

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spec file for cctbx rpm (on F10)
by Cameron Mura 28 Jul '09

28 Jul '09

Hi all, In case it's of interest, I've attached a spec file that works for building a cctbx RPM on Fedora 10 (nothing really F10-specific, so may work on other distros/releases too). Please note that it works by playing the dangerous (and extremely ugly) game of moving the RPM build into the system-wide tree, so it builds "in situ" in /usr/local/cctbx instead of in the RPM default locale (/my/rpm/BUILDROOT/usr/local/cctbx). On the same note, the patch which is referenced in the spec file ('cctbx_bundle_StrucBio.patch') is just a small snippet that edits the head of 'cctbx_install_script.csh' to explicitly control the build path (i.e., override $cwd by explicitly setting something like 'set install_root="/usr/local/cctbx/2009_02_15_2320"', or wherever you'd like cctbx to live...). Probably a much cleaner procedure would be to use the libtbx/configure.py approach in a post-processing step; let me know if anyone pkg's an RPM that way. :-) Enjoy, Cam -- ------------------------------------------------------- Cameron Mura Assistant Professor University of Virginia Department of Chemistry McCormick Road, Box 400319 Charlottesville, VA 22904-4319 Email: cmura(a)virginia.edu Web: http://muralab.org Tel: 434.924.7824 Fax: 434.924.3710 ------------------------------------------------------- #------------------------------------------------------------------------------- # Cameron Mura <cmura(a)virginia.edu>; 27jul09; #------------------------------------------------------------------------------- %define _buildroot /usr/local/cctbx/2009_02_15_2320 %define debug_package %{nil} #%define _builddir /usr/local/cctbx/2009_02_15_2320 Name: cctbx Version: 2009_02_15_2320 Release: 1 Summary: Computational Crystallography Toolbox License: Open Source (BSD-like) Group: Applications/Engineering URL: http://cctbx.sourceforge.net Source0: %{name}_bundle_%{version}.tar.gz Source1: ccp4_mon_lib.tar.gz Packager: Cameron Mura <cmura(a)virginia.edu> Patch0: cctbx_bundle_StrucBio.patch #BuildRoot: /var/tmp/%{name}-buildroot BuildRoot: /usr/local/cctbx/2009_02_15_2320 %description The Computational Crystallography Toolbox (cctbx) is being developed as the open source component of the PHENIX system. The goal of the PHENIX project is to advance automation of macromolecular structure determination. PHENIX depends on the cctbx, but not vice versa. This hierarchical approach enforces a clean design as a reusable library. The cctbx is therefore also useful for small-molecule crystallography and even general scientific applications. The cctbx is designed with an open and flexible architecture to promote extendability and easy incorporation into other software environments. The package is organized as a set of ISO C++ classes with Python bindings. This organization combines the computational efficiency of a strongly typed compiled language with the convenience and flexibility of a dynamically typed scripting language in a strikingly uniform and very maintainable way. Note that CCTBX is developed under an open source (BSD-like) license; for addition information, see http://cctbx.svn.sourceforge.net/viewvc/cctbx/trunk/cctbx/LICENSE_2_0.txt. %prep # Require weird gymnastics to relocate cctbx outside the RPM build tree... #export MYCCTBXHOME="/usr/local/cctbx/2009_02_15_2320" #if [ ! -d $MYCCTBXHOME ]; then # mkdir -p $MYCCTBXHOME #fi %setup -a 0 -D -c /usr/local/cctbx/2009_02_15_2320 -n . cp %{_topdir}/SOURCES/ccp4_mon_lib.tar.gz /usr/local/cctbx/2009_02_15_2320/. #%setup -a 1 -D -T -c /usr/local/cctbx/2009_02_15_2320 -n . %patch0 -p1 %build /usr/local/cctbx/2009_02_15_2320/cctbx_install_script.csh /usr/bin/python 8 . "/usr/local/cctbx/2009_02_15_2320/cctbx_build/setpaths.sh" libtbx.unpack_in_sources ccp4_mon_lib.tar.gz %install mkdir -p $RPM_BUILD_ROOT/usr/local/cctbx/2009_02_15_2320 mv /usr/local/cctbx/2009_02_15_2320/* $RPM_BUILD_ROOT/usr/local/cctbx/2009_02_15_2320/. mkdir -p $RPM_BUILD_ROOT/etc/profile.d echo '. "/usr/local/cctbx/2009_02_15_2320/cctbx_build/setpaths.sh"' > $RPM_BUILD_ROOT/etc/profile.d/cctbx.sh echo 'source "/usr/local/cctbx/2009_02_15_2320/cctbx_build/setpaths.csh"' > $RPM_BUILD_ROOT/etc/profile.d/cctbx.csh #chmod 755 $RPM_BUILD_ROOT/etc/profile.d/cctbx.sh #chmod 755 $RPM_BUILD_ROOT/etc/profile.d/cctbx.csh #[ $RPM_BUILD_ROOT != "/" ] && rm -rf $RPM_BUILD_ROOT #install -m 755 src/rasmol_32BIT $RPM_BUILD_ROOT/usr/local/rasmol #install -m 755 src/rasmol_XFORMS_32BIT $RPM_BUILD_ROOT/usr/local/rasmol #install -m 644 doc/rasmol.hlp $RPM_BUILD_ROOT/usr/local/rasmol #install -m 644 INSTALL* $RPM_BUILD_ROOT/usr/local/rasmol #install -m 644 README* $RPM_BUILD_ROOT/usr/local/rasmol #install -m 644 TODO* $RPM_BUILD_ROOT/usr/local/rasmol #cp -R working/cctbx_sources $RPM_BUILD_ROOT/usr/local/cctbx/%{version} #cp -R working/cctbx_build $RPM_BUILD_ROOT/usr/local/cctbx/%{version} %clean [ $RPM_BUILD_ROOT != "/" ] && rm -rf $RPM_BUILD_ROOT %post #ln -fs /usr/local/rasmol/rasmol_32BIT /usr/local/bin/rasmol %preun #%{__rm} -f /usr/local/bin/rasmol %files %defattr(-,root,root) #%doc ChangeLog.txt ChangeLog.html INSTALL* NOTICE README* /usr/local/cctbx/2009_02_15_2320 /etc/profile.d/%{name}.sh /etc/profile.d/%{name}.csh %changelog * Sun Jul 26 2009 Cameron Mura <cmura(a)virginia.edu) 2009_02_15_2320-1 - Initial RPM build on Fedora 10...

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draw_symops <-- cctbx(/phenix) broken due to boost segfault handling ?
by Cameron Mura 06 Jul '09

06 Jul '09

Hi all, Apologies for the message to both mailing lists, but perhaps someone on either cctbxbb or pymol-users has had some recent experience with this... The subject line more-or-less says it all: I'm wondering if anyone has recently used Rob Campbell's draw_symops (or draw_symops_cctbx) Python modules with a relatively recent (within past year) version of the cctbx (particularly the Boost C++ parts) ? I succeeded in doing this a few years ago to generate images such as the ones near the top of http://muralab.org/~cmura/PyMOL/Sandbox/, but I can't get it to work on my present system (64-bit Fedora 10; Python 2.5.2 with Python 2.6 coexisting). Below is what happens when I... 1) Initiate a new PyMOL session (using a PyMOL v1.1 that I built in-place from source, so should be compatible with local python, system libs, etc) 2) load PDB files (tried with a few diff't files; verified that they contain proper CRYST specifications) 3) do the usual 'run draw_symops_cctbx.py' 4) call draw_symops() -- either implicitly, or by explicit specification of the u.c. params (i.e., using something like "draw_symops_param((45.2,45.2,70.8,90.,90.,120.),'p3121',0.5,0.1)") ...which crashes the pymol session and yields the following trace: > PyMOL>draw_symops_param((45.2,45.2,70.8,90.,90.,120.),'p3121',0.5,0.1) > libc backtrace (48 frames, most recent call last): > /usr/bin/python [0x400649] > /lib64/libc.so.6(__libc_start_main+0xe6) [0x344081e576] > /usr/lib64/libpython2.5.so.1.0(Py_Main+0xb11) [0x34584e7ef1] > *<snip> > ... > ... > </snip>* > /usr/lib64/libpython2.5.so.1.0(PyObject_Call+0x13) [0x345843d493] > /root/cctbx/working/v4/cctbx_build/lib/libboost_python.so > [0x7ff19691db16] > > /root/cctbx/working/v4/cctbx_build/lib/libboost_python.so(boost::python::handle_exception_impl(boost::function0<void>)+0x9f) > [0x7ff19692a2ef] > /root/cctbx/working/v4/cctbx_build/lib/libboost_python.so > [0x7ff196920b08] > > /root/cctbx/working/v4/cctbx_build/lib/libboost_python.so(boost::python::objects::function::call(_object*, > _object*) const+0x125) [0x7ff196920635] > > /root/cctbx/working/v4/cctbx_build/lib/cctbx_sgtbx_ext.so(boost::python::detail::caller_arity<2u>::impl<cctbx::sgtbx::rt_mx > (*)(cctbx::sgtbx::space_group const&, unsigned long), > boost::python::default_call_policies, > boost::mpl::vector3<cctbx::sgtbx::rt_mx, cctbx::sgtbx::space_group > const&, unsigned long> >::operator()(_object*, _object*)+0x12a) > [0x7ff18f820a3a] > /root/cctbx/working/v4/cctbx_build/lib/cctbx_sgtbx_ext.so > [0x7ff18f8034cc] > > /root/cctbx/working/v4/cctbx_build/lib/libboost_python.so(boost::python::throw_error_already_set()+0xe) > [0x7ff196929dde] > /usr/lib64/libstdc++.so.6(__cxa_allocate_exception+0x2f) [0x3444cc2cdf] > /lib64/libc.so.6 [0x3440832f90] > Segmentation fault (libc call stack above) > This crash may be due to a problem in any imported > Python module, including modules which are not part > of the cctbx project. To disable the traps leading > to this message, define these environment variables > (e.g. assign the value 1): > BOOST_ADAPTBX_FPE_DEFAULT > BOOST_ADAPTBX_SIGNALS_DEFAULT > This will NOT solve the problem, just mask it, but > may allow you to proceed in case it is not critical. > PyMOL: abrupt program termination. I tried the recommendation of setting the BOOST_ADAPTBX* env vars, but this doesn't remedy the problem. Also, I tried accomplishing this with many combinations of workflows: 1) old cctbx (e.g., 2005_04_29_1615), latest stable release of cctbx (2009_02_15_2320), bleeding-edge cctbx (2009_07_04_0143) 2) pre-built cctbx binaries versus building myself from src (for each of the above), insuring, again, optimal match between local system libs... 3) cctbx alone, cctbx in the context of Phenix, cctbx +/- its own bundled Python (2.5 and 2.6) Also, I tried this with different combinations of Rob's scripts -- e.g., the 'symop_axes.dat'-dependent "draw_symops.py", versus the 'all_axes_new.py'-dependent "draw_symops_cctbx.py". Interestingly, I found that get_all_axes() from 'all_axes_new.py' works fine for different PDB files. Investigating the above draw_symops stacktrace led me to this post from Ralf Grosse-Kunstleve to python-dev: http://mail.python.org/pipermail/python-dev/2008-September/082639.html It looks like exactly the same problem that's causing the pymol/draw_symops scripts to choke. Also, I can verify that issuing commands such as in Ralf's post (boost_adaptbx.segmentation_fault, boost_adaptbx.divide_by_zero) result in the same segfaults and errors as in his post, so... I believe this is the crux of it. Before delving into Boost codebase, cctbx's exception-handling in C++/Python Boost, etc., I'm wondering if anyone else has seen anything like this...? or has advice on how best to proceed? Any tips or suggestions would be most greatly appreciated. Thanks, Cam -- ------------------------------------------------------- Cameron Mura Assistant Professor University of Virginia Department of Chemistry McCormick Road, Box 400319 Charlottesville, VA 22904-4319 Email: cmura(a)virginia.edu Web: http://muralab.org Tel: 434.924.7824 Fax: 434.924.3710 -------------------------------------------------------

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Reindexing matrix -> transform orientation matrix
by Winter, G (Graeme) 05 May '09

05 May '09

Hi Folks, I'm just trying to figure out how to do the following, given a triclinic orientation matrix (real or reciprocal space, differ by .inverse() -> triclinic unit cell) (like iotbx.lattice_symmetry) stuff -> set of unit cell, Bravais lattice options with reindex operations apply reindex operation to orientation matrix -> new basis a, b, c The former I have historically done using iotbx.lattice_symmetry but given the move from python to cctbx.python, it seems wasteful. I looked at the source code but got a little confused. The latter seems to be more problematic - even reconstructing the change of basis from a known reindexing operation I don't seem to be able to get the right answer :o( Has anyone done anything like this with the CCTBX tools? The context is autoindexing with XDS using a full sweep's worth of images, then inspecting the indexes in SPOT.XDS based on the contents of XPARM.XDS. Thanks, Graeme Graeme Winter Software and MX Support Scientist Diamond Light Source +44 1235 778091 (work) +44 7786 662784 (work mobile) 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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cctbx geometry modules?
by Artem Evdokimov 31 Dec '08

31 Dec '08

Hi, Sorry to ask a possibly obvious question - but I am very new to cctbx and an absolute novice of python :-) Apologies in advance. Quesiton 1 - is there a web site or some other form of a source for a complete cctbx documentation, most importantly with simple working examples? I've been using some of the examples published in the newsletters but they're scattered here and there. Maybe there is a cctbx wiki somewhere? Question 2 - is there anything inside cctbx that can compute elements of protein geometry - such as dihedral angles, planes, etc. (given selections of atoms)? Thanks in advance! Happy New Year! Cheers, Artem

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Re: [cctbxbb] structure factor interpolation
by celine Besnard 19 Nov '08

19 Nov '08

Hi Ralf and Jon, Thanks a lot for your help. I will try to follow your advices. Celine -- Dr. Céline Besnard EPFL - SB - IPMC - LCR2 CH-1015 Lausanne Suisse e-mail : Celine.Besnard(a)epfl.ch Tel : +41(0)21.693.05.41 Fax : +41(0)21.693.05.04 http://lcr.epfl.ch

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structure factor interpolation
by celine Besnard 07 Nov '08

07 Nov '08

Hi, I am looking for a function that would allow me to interpolate the structure factors values in between the reciprocal lattice points (h,k,l not integer) so that I can get the reciprocal map not of the whole crystal but of "only one" unit-cell. Is there a simple way to do that in the cctbx ? Thanks Celine -- Dr. Céline Besnard EPFL - SB - IPMC - LCR2 CH-1015 Lausanne Suisse e-mail : Celine.Besnard(a)epfl.ch Tel : +41(0)21.693.05.41 Fax : +41(0)21.693.05.04 http://lcr.epfl.ch

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postdoc position in LBNL
by Peter Zwart 21 Oct '08

21 Oct '08

Dear All, We would like to bring the following postdoctoral research position to your attention. Within Lawrence Berkeley Laboratory, we have an opening for a postdoc to work on the development of new software for the analysis of small angle X-ray scattering (SAXS) data. The availability of user friendly, robust software analysis tools for SAXS data is of growing importance as the biological community is increasingly using SAXS as a standard method to analyze complex biological systems. We are developing a new set of tools, including a software library, for SAXS data analysis. The successful candidate will have the opportunity to work with experienced software developers in the field of biophysics and interact with users and beamline staff on SAXS beamline 7.3.3 at the Advanced Light Source (ALS) in Berkeley California. Interested candidates can contact me (Peter Zwart, PHZwart(a)lbl.gov) for more details, or visit the LBL job site at: http://jobs.lbl.gov/ Sincerely, Peter Zwart -- ----------------------------------------------------------------- P.H. Zwart Beamline Scientist Berkeley Center for Structural Biology Lawrence Berkeley National Laboratories 1 Cyclotron Road, Berkeley, CA-94703, USA Cell: 510 289 9246 BCSB: http://bcsb.als.lbl.gov PHENIX: http://www.phenix-online.org CCTBX: http://cctbx.sf.net -----------------------------------------------------------------

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Re: [cctbxbb] interpreting auto generated python interface documentation
by Ralf W. Grosse-Kunstleve 28 Aug '08

28 Aug '08

> Say , for a particular class say http://cctbx.sourceforge.net/current/python/iotbx.pdb.atom_selection.html, > the documentation gives me a "cache" class __init__ method that says > > __init__(self, root, wildcard_escape_char=r'\') > > How do I find out what "root" is in this example. Should I be looking at the c++ code to find out the "types" of these arguments. It is a iotbx.pdb.hierarchy.root instance in this case, mostly referred to as "pdb_hierarchy" or just "hierarchy". Yes, for some things you have to go into the code. The best approach is to insert print statements to see what the objects are, then run the associated tests (e.g. iotbx/pdb/tst_*.py). > In addition a few of the auto-generated documentation pages such as http://cctbx.sourceforge.net/current_cvs/python/iotbx.pdb.atom.html > return an error page. Thanks for pointing this out. I'll look into this next week, when I'm back home. > I just want to know a good way of understanding the varrious interfaces when writing code using cctbx in Python Don't hesitate to ask. You may have many questions at first, but then they'll become fewer and far in between. I'll respond more promptly after the conference trip. Ralf

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