Jump to content
Main menu
Main menu
move to sidebar
hide
Navigation
Main page
Recent changes
Random page
Help
Special pages
SBGrid Resources
SBGrid Consortium
SBGrid Data Bank
Software Webinars
PyMOL Webinar
PyMOL Wiki
Search
Search
Appearance
Create account
Log in
Personal tools
Create account
Log in
Pages for logged out editors
learn more
Contributions
Talk
Editing
Cealign plugin
(section)
Page
Discussion
English
Read
Edit
View history
Tools
Tools
move to sidebar
hide
Actions
Read
Edit
View history
General
What links here
Related changes
Page information
Appearance
move to sidebar
hide
Warning:
You are not logged in. Your IP address will be publicly visible if you make any edits. If you
log in
or
create an account
, your edits will be attributed to your username, along with other benefits.
Anti-spam check. Do
not
fill this in!
====Directions==== # uncompress the distribution file '''cealign-VERSION.tgz''' # cd cealign-VERSION # sudo python setup.py install # if you installed by PyMOL by hand ## python setup.py install --prefix "" --root /DIR/TO/pymol/ext/ # if you are using the precompiled binary download # insert "run DIR_TO_CEALIGN/cealign.py" and "run DIR_TO_CEALIGN/qkabsch.py" into your '''.pymolrc''' file, or just run the two Python scripts by hand. # load some molecules # run, '''cealign molecule1, molecule2''' # enjoy =====Pre-compiled Hackish Install===== For those people that prefer to use the pre-compiled version of PyMOL, here are the basics for your install. '''This is a poor method of installing Cealign. I suggest users compile and install their own PyMOL.''' The final goal is to get # '''ccealign.so''' module into '''PYMOL/ext/lib/python2.4/site-packages''' # numpy installed (get the numpy directory into (or linked into) '''PYMOL/ext/lib/python2.4/site-packages''' # and be able to run cealign.py and qkabsch.py from PyMOL. If you can do the above three steps, '''cealign''' should run from the pre-compiled PyMOL. In more detail, on a completely fictitious machine --- that is, I created the following commands from a fake machine and I don't expect a copy/paste of this to work '''anywhere''', but the commands should be helpful enough to those who need it: <source lang="python"> # NOTES: # This is fake code: don't copy/paste it. # # PYMOL='dir to precompiled PyMOL install' # CEALIGN='dir where you will unpack cealign' # replace lib with lib64 for x86-64 # install numpy apt-get install numpy # link numpy to PyMOL ln -s /usr/local/lib/python2.4/site-packages/numpy PYMOL/ext/lib/python2.4/site-packages # download and install Cealign wget http://www.pymolwiki.org/images/e/ed/Cealign-0.6.tar.bz2 tar -jxvf Cealign-0.6.tar.bz2 cd cealign-0.6 sudo python setup.py build cp build/lib-XYZ-linux/ccealign.so PYMOL/ext/lib/python2.4/site-packages # run pymol and try it out pymol run CEALIGN/cealign.py run CEALIGN/qkabsch.py fetch 1cew 1mol, async=0 cealign 1c, 1m </source>
Summary:
Please note that all contributions to PyMOL Wiki are considered to be released under the GNU Free Documentation License 1.2 (see
PyMOL Wiki:Copyrights
for details). If you do not want your writing to be edited mercilessly and redistributed at will, then do not submit it here.
You are also promising us that you wrote this yourself, or copied it from a public domain or similar free resource.
Do not submit copyrighted work without permission!
Cancel
Editing help
(opens in new window)
Search
Search
Editing
Cealign plugin
(section)
Add topic