Difference between revisions of "CCTBX"
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=Computational Crystallography Toolbox= | =Computational Crystallography Toolbox= | ||
+ | [http://cctbx.sourceforge.net CCTBX] | ||
+ | |||
+ | ==Using With PyMol== | ||
+ | |||
+ | ===Roger Dodd's Solution=== | ||
+ | Some folks were having issues getting CCTBX to work. Here's one solution. | ||
+ | |||
+ | I hesitated to post this because I thought someone would have a more elegant solution, but I have got the draw_cell/symmops scripts working | ||
+ | on windows with cctbx. I have had it working with all versions of PyMOL including the latest betas. I install PyMOL as usual in '''C:\Program | ||
+ | Files\Delano Scientific\PyMOL'''. I also got hold of python 2.4.1 [http://www.python.org/ftp/python/2.4.1/python-2.4.1.msi Python 2.4.1] and cctbx | ||
+ | [http://cci.lbl.gov/cctbx_build/results/2005_08_18_0201/cctbx_win_xp_py24_pre.exe CCTBX For Windows With Python 2.4] and installed them to '''C:\python24''' and ''''C:\cctbx_build''' & '''C:\cctbx_sources''', respectively. | ||
+ | |||
+ | In order to get things working together, I launch PyMOL with the following batch file: | ||
+ | |||
+ | <pre> | ||
+ | @ECHO off | ||
+ | set LIBTBX_DIST_ROOT=C:\cctbx_sources | ||
+ | if not defined PYTHONPATH set PYTHONPATH= | ||
+ | set | ||
+ | PYTHONPATH=C:\cctbx_sources\boost_adaptbx;C:\cctbx_sources\scitbx;C:\cctbx_sources\cctbx;C:\cctbx_sources\iotbx;C:\cctbx_build\libtbx;C:\cctbx_sources\libtbx;%PYTHONPATH% | ||
+ | set LIBTBX_BUILD=C:\cctbx_build | ||
+ | set LIBTBX_PYTHON_EXE=C:\Python24\python.exe | ||
+ | if not defined PATH set PATH= | ||
+ | set PATH=C:\cctbx_build\libtbx\bin;C:\cctbx_build\libtbx;%PATH% | ||
+ | set SCITBX_DIST=C:\cctbx_sources\scitbx | ||
+ | set IOTBX_DIST=C:\cctbx_sources\iotbx | ||
+ | set CCTBX_DIST=C:\cctbx_sources\cctbx | ||
+ | set BOOST_ADAPTBX_DIST=C:\cctbx_sources\boost_adaptbx | ||
+ | set LIBTBX_DIST=C:\cctbx_sources\libtbx | ||
+ | if not defined PATHEXT set PATHEXT= | ||
+ | set PATHEXT=.PX;.PY;%PATHEXT% | ||
+ | call "%LIBTBX_PYTHON_EXE%" "%LIBTBX_DIST%\libtbx\assoc_ftype.py" | ||
+ | "C:\Program Files\DeLano Scientific\PyMOL\PyMOLWin.exe" +2 | ||
+ | </pre> | ||
+ | |||
+ | Just save as '''PyMOL.bat''' and run it (this is basically the cctbx '''setpaths.bat''' with a pymol command tagged on the end). I hope this helps. | ||
[[Category:PyMol_Integration|CCTBX]] | [[Category:PyMol_Integration|CCTBX]] |
Revision as of 23:39, 23 August 2005
Computational Crystallography Toolbox
Using With PyMol
Roger Dodd's Solution
Some folks were having issues getting CCTBX to work. Here's one solution.
I hesitated to post this because I thought someone would have a more elegant solution, but I have got the draw_cell/symmops scripts working on windows with cctbx. I have had it working with all versions of PyMOL including the latest betas. I install PyMOL as usual in C:\Program Files\Delano Scientific\PyMOL. I also got hold of python 2.4.1 Python 2.4.1 and cctbx CCTBX For Windows With Python 2.4 and installed them to C:\python24 and 'C:\cctbx_build & C:\cctbx_sources, respectively.
In order to get things working together, I launch PyMOL with the following batch file:
@ECHO off set LIBTBX_DIST_ROOT=C:\cctbx_sources if not defined PYTHONPATH set PYTHONPATH= set PYTHONPATH=C:\cctbx_sources\boost_adaptbx;C:\cctbx_sources\scitbx;C:\cctbx_sources\cctbx;C:\cctbx_sources\iotbx;C:\cctbx_build\libtbx;C:\cctbx_sources\libtbx;%PYTHONPATH% set LIBTBX_BUILD=C:\cctbx_build set LIBTBX_PYTHON_EXE=C:\Python24\python.exe if not defined PATH set PATH= set PATH=C:\cctbx_build\libtbx\bin;C:\cctbx_build\libtbx;%PATH% set SCITBX_DIST=C:\cctbx_sources\scitbx set IOTBX_DIST=C:\cctbx_sources\iotbx set CCTBX_DIST=C:\cctbx_sources\cctbx set BOOST_ADAPTBX_DIST=C:\cctbx_sources\boost_adaptbx set LIBTBX_DIST=C:\cctbx_sources\libtbx if not defined PATHEXT set PATHEXT= set PATHEXT=.PX;.PY;%PATHEXT% call "%LIBTBX_PYTHON_EXE%" "%LIBTBX_DIST%\libtbx\assoc_ftype.py" "C:\Program Files\DeLano Scientific\PyMOL\PyMOLWin.exe" +2
Just save as PyMOL.bat and run it (this is basically the cctbx setpaths.bat with a pymol command tagged on the end). I hope this helps.