1,328
edits
Coot: Difference between revisions
Jump to navigation
Jump to search
→Installing Coot on Windows
(remove some obsolete stuff) |
|||
| (28 intermediate revisions by 4 users not shown) | |||
| Line 1: | Line 1: | ||
[[Image:Coot-with-ATP-vector.png| | [[Image:Coot-with-ATP-vector.png|25%|thumb|right]] | ||
Coot is a graphics program for building, refining and analysing macromolecular models obtained with crystallographic procedures. | Coot is a graphics program for building, refining and analysing macromolecular models obtained with crystallographic procedures. | ||
There is a [http://www2.mrc-lmb.cam.ac.uk/ | There is a [http://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/ homepage] with extensive [http://www2.mrc-lmb.cam.ac.uk/Personal/pemsley/coot/web/docs/ documentation]. The program may there be [http://www2.mrc-lmb.cam.ac.uk/Personal/pemsley/coot/binaries/release downloaded] for Linux and Windows. There's also Paul Emsley's [https://pemsley.github.io/coot/ coot blog]. The license of Coot is GNU GPL. | ||
=Installing Coot= | =Installing Coot= | ||
| Line 12: | Line 12: | ||
==Installing Coot on Windows== | ==Installing Coot on Windows== | ||
Please refer to | Please refer to [http://bernhardcl.github.io/coot/ Bernhard Lohkamp's WinCoot download] page. Or check manually on | ||
[https://github.com/bernhardcl/coot/releases GitHub]. | |||
==Installing Coot on Linux== | ==Installing Coot on Linux== | ||
| Line 19: | Line 20: | ||
=== Installation from a distributed binary tarball package === | === Installation from a distributed binary tarball package === | ||
This is the recommended way for those who do not want to delve into the mysteries of compiling and linking a great but complex piece of software. Read the | This is the recommended way for those who do not want to delve into the mysteries of compiling and linking a great but complex piece of software. Read the [https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/ Coot documentation] to find out about the details. | ||
In short, just go to | In short, just go to https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/binaries/release/ and pick a suitable binary, e.g. | ||
coot-0. | coot-0.9.4.1-binary-Linux-x86_64-scientific-linux-7.6-python-gtk2.tar.gz for a Red Hat Enterprise Linux 7 (or CentOS-7) or newer system. | ||
Then un-tar it under /usr/local/src (or in your $HOME), and establish a symlink (ln -s) between /usr/local/bin/coot and the bin/coot of the freshly unpacked distribution. | Then un-tar it under /usr/local/src (or in your $HOME), and establish a symlink (ln -s) between /usr/local/bin/coot and the bin/coot of the freshly unpacked distribution. | ||
| Line 78: | Line 79: | ||
=== Installation from source code via autobuild scripts === | === Installation from source code via autobuild scripts === | ||
Go to https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/web/build-install-coot-from-scratch.html | |||
=Running Coot= | =Running Coot= | ||
| Line 108: | Line 87: | ||
===Controls=== | ===Controls=== | ||
[[Image:Coot-controls-small.png | [[Image:Coot-controls-small.png]] | ||
| Line 126: | Line 105: | ||
[[Image:a_zalman_zm_m220w__2d_35_pic.jpg|150px|thumb|right|3d lcd]] | [[Image:a_zalman_zm_m220w__2d_35_pic.jpg|150px|thumb|right|3d lcd]] | ||
Control stereo separation / depth in coot 0.9: the transformation between the eyes is no longer a rotation and is now a shear. Which means that now we don't get part of the map showing up in the left eye but not the right (or vice versa). | |||
This is documented in Section 3.4.1, e.g. | |||
set_hardware_stereo_angle_factor(0.5) # for the Python fans | |||
Hardware stereo failure: try the line | |||
(set-display-lists-for-maps 0) | |||
in ~/.coot for coot 0.9 - see https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind2002&L=COOT&P=R312 and https://www.jiscmail.ac.uk/cgi-bin/wa-jisc.exe?A2=COOT;49fa8d15.2006 | |||
==== Zalman Stereo ==== | ==== Zalman Stereo ==== | ||
| Line 150: | Line 140: | ||
===External Links=== | ===External Links=== | ||
====[ | ====[https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/web/docs/coot.html On-line User Manual]==== | ||
====[ | ====[https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/ Coot's home page]==== | ||
====[http://www.mail-archive.com/coot@jiscmail.ac.uk/ Current mailing list archives]==== | ====[http://www.mail-archive.com/coot@jiscmail.ac.uk/ Current mailing list archives]==== | ||
==Scheme Scripts== | ==Scheme Scripts== | ||
| Line 324: | Line 310: | ||
[[morph_residues_gui.py]] | [[morph_residues_gui.py]] | ||
===Example 5: Ensemble GUI=== | |||
GUI to allow navigation through structural ensembles as obtained e.g. from ensemble refinement: | |||
[[ensemble_plugin.py]] | |||
===Example 6: some basic scripting=== | |||
Q: I want to prepare scripts to run coot functions like water picking or rotamer fitting in command line. Therefore I am looking for some examples of simple coot scripts, e.g. load ref.pdb, load ref.mtz, fft create map. | |||
Answer: | |||
<pre> | |||
imol = read_pdb("6vw1.pdb") | |||
imol_map = make_and_draw_map("6vw1/6vw1_refine.mtz", "2FOFCWT", "PH2FOFCWT", "", 0, 0) | |||
find_waters(imol_map, imol, 0, 1.4, 1) | |||
</pre> | |||
==Python to Scheme and return== | ==Python to Scheme and return== | ||
| Line 373: | Line 375: | ||
run_scheme_command("(scheme-command arg1 arg2 ...)") [from python] | run_scheme_command("(scheme-command arg1 arg2 ...)") [from python] | ||
=Assorted questions and answers (from the mailinglist)= | =Assorted questions and answers (from the mailinglist)= | ||
| Line 409: | Line 390: | ||
Q: Is it possible to deactivate the nomenclature errors check? Sometimes this check is not very useful and it becomes rather annoying when one has several molecules loaded only wants to look at the structures... | Q: Is it possible to deactivate the nomenclature errors check? Sometimes this check is not very useful and it becomes rather annoying when one has several molecules loaded only wants to look at the structures... | ||
A: Add to your ~/.coot | A: The [https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/web/docs/coot.html#set_002dnomenclature_002derrors_002don_002dread Coot manual] should help: Add to your startup script ~/.coot : | ||
(set-nomenclature-errors-on-read "ignore") | (set-nomenclature-errors-on-read "ignore") | ||
In case you are using the python file ~/.coot.py , use | |||
set_nomenclature_errors_on_read("ignore") | |||
On Windows, this line should go into X:\YourWinCootDirectory\.coot-preferences\coot.py . | |||
Alternatively put ".coot.py" in X:\YourWinCootDirectory. | |||
==NCS edits== | ==NCS edits== | ||
| Line 518: | Line 503: | ||
A: there are 2 loop fitting tools in Coot | A: there are 2 loop fitting tools in Coot | ||
# C alpha -> Mainchain [http://lmb. | # C alpha -> Mainchain [http://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/web/docs/coot.html#C_002dalpha-_002d_003e-Mainchain],[http://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/web/docs/coot.html#Building-Links-and-Loops] | ||
# DB Loop: (No good documentation) [http://lmb. | # DB Loop: (No good documentation) [http://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/web/docs/coot.html#protein_002ddb_002dloops] Extensions -> Modelling -> DB Loop... | ||
==LSQ superpositions== | ==LSQ superpositions== | ||
| Line 678: | Line 663: | ||
</pre> | </pre> | ||
Untried: if you have Phenix installed: it comes with phenix.probe and phenix.reduce - you could insert the paths to these binaries into the above definitions. | Untried: if you have Phenix installed: it comes with phenix.probe and phenix.reduce - you could insert the paths to these binaries into the above definitions. | ||
== some symmetry mates not shown == | |||
Q: This structure has been solved and refined using phenix in the hexagonal setting of space group R 3. There is one copy per asymmetric unit in R 3. As you can see from the attached image, coot is rendering some but not all of the symmetry mates. | |||
A: Turn up the radius a bit and use (set-symmetry-shift-search-size 3) . I would have thought that 2 is big enough, but maybe not in this case. | |||
== specify Coot download directory, like specifying backup dir by COOT_BACKUP_DIR? == | |||
here is my working startup.py (of course replace src folder with your preferred location): | |||
import os | |||
try: | |||
os.symlink('/ccp4/xray/tmp/', 'coot-download') | |||
except: | |||
pass | |||
(Eugene Osipov on 22/04/2020) | |||
== how to enable the interactive dots during RS refinement and the Ramachandran polyeders? == | |||
(asked by Clemens Grimm on 08/10/2020 ) | |||
A: | |||
set_show_intermediate_atoms_rota_markup(1) | |||
set_show_intermediate_atoms_rama_markup(1) | |||
set_do_coot_probe_dots_during_refine(1) | |||
=See also= | |||
[https://www.youtube.com/watch?v=Xhonm4K1y0c This video] is one of what will be a series of videos showcasing Coot 1 - and this one starts at the beginning. | |||