Intensity-Weighted Reciprocal Lattice
Hello ccp4 & phenix BB members, I would like to view the intensity-weighted reciprocal lattice for several data sets that I have collected. (The data have been indexed, integrated and scaled with Denzo and Scalepack.) I was wondering if anyone could offer some advice on what might be the best and/or most practical way to do this? I know that there are several programs out there that can generate sections (i.e. 0,k,l) of the reciprocal lattice, such as LABELIT and xrayplot. Are there any other options for doing this, perhaps within ccp4 and/or phenix? I once saw someone give a presentation and they had a little video that showed a three dimensional section of the reciprocal lattice rocking back and forth, which was really cool. I liked this because I felt like it gave a much more holistic representation as opposed to viewing a bunch of individual sections. I don't know if there is an easy way to do this, or if this person somehow managed to create this 3D depiction from a series of sections. Any tips or recommendations would be appreciated. Thanks, Mike -- Michael C. Thompson Graduate Student Biochemistry & Molecular Biology Division Department of Chemistry & Biochemistry University of California, Los Angeles [email protected]
On Thu, Jul 21, 2011 at 6:36 PM, Michael Thompson
I know that there are several programs out there that can generate sections (i.e. 0,k,l) of the reciprocal lattice, such as LABELIT and xrayplot. Are there any other options for doing this, perhaps within ccp4 and/or phenix? I once saw someone give a presentation and they had a little video that showed a three dimensional section of the reciprocal lattice rocking back and forth, which was really cool. I liked this because I felt like it gave a much more holistic representation as opposed to viewing a bunch of individual sections. I don't know if there is an easy way to do this, or if this person somehow managed to create this 3D depiction from a series of sections.
"hklview" is the classic ccp4 program for viewing 2D slices, but there is a much more modern version on CCP4's "prerelease software" site called "ViewHKL". For some reason they decided not to release it with ccp4 6.2, but it's very nice. For a 3D view of reciprocal space, try phenix.data_viewer, also a button in the main GUI. (It does 2D display too - this may be more useful than 3D for visualizing some pathologies like translational NCS.) It's still under development - you'll need a recent nightly build. There's no animation support, but now that you've mentioned it... -Nat
Hi Nat - pretty neat! I had a look yesterday; no detailed comments, but I found it very hard to make sense of anything, and eventually figured out why: the lattice flashes on-and-off during rotation. So the eye cannot hold onto anything, so it's almost completely pointless. That was with spheres drawn, on CentOS5 (or something). I didn't immediately find pan, zoom and slab functions; but if they're not on the mouse, the way coot and pymol have them, it probably won't be too useful either. Hope that helps! On 22/07/2011 02:50, Nathaniel Echols wrote:
On Thu, Jul 21, 2011 at 6:36 PM, Michael Thompson
wrote: I know that there are several programs out there that can generate sections (i.e. 0,k,l) of the reciprocal lattice, such as LABELIT and xrayplot. Are there any other options for doing this, perhaps within ccp4 and/or phenix? I once saw someone give a presentation and they had a little video that showed a three dimensional section of the reciprocal lattice rocking back and forth, which was really cool. I liked this because I felt like it gave a much more holistic representation as opposed to viewing a bunch of individual sections. I don't know if there is an easy way to do this, or if this person somehow managed to create this 3D depiction from a series of sections. "hklview" is the classic ccp4 program for viewing 2D slices, but there is a much more modern version on CCP4's "prerelease software" site called "ViewHKL". For some reason they decided not to release it with ccp4 6.2, but it's very nice.
For a 3D view of reciprocal space, try phenix.data_viewer, also a button in the main GUI. (It does 2D display too - this may be more useful than 3D for visualizing some pathologies like translational NCS.) It's still under development - you'll need a recent nightly build. There's no animation support, but now that you've mentioned it...
-Nat _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
On Wed, Aug 3, 2011 at 2:46 AM, Frank von Delft
Hi Nat - pretty neat! I had a look yesterday; no detailed comments, but I found it very hard to make sense of anything, and eventually figured out why: the lattice flashes on-and-off during rotation. So the eye cannot hold onto anything, so it's almost completely pointless.
That was with spheres drawn, on CentOS5 (or something).
What kind of graphics card (and driver) do you have? I haven't noticed this with any of the systems I tried it on, but these are mostly Macs. Linux graphics support is a nightmare; I'm not sure how Paul Emsley manages. I'll take another look later today.
I didn't immediately find pan, zoom and slab functions; but if they're not on the mouse, the way coot and pymol have them, it probably won't be too useful either.
Middle button pans, right button or mouse wheel zooms - there is no slab function right now, but I have the code written for another app, so it's easy to add. -Nat
On Wed, Aug 3, 2011 at 2:46 AM, Frank von Delft
I didn't immediately find pan, zoom and slab functions; but if they're not on the mouse, the way coot and pymol have them, it probably won't be too useful either.
Okay, in addition to the mouse wheel controlling slab, in the next build MNDF keys will have the same actions as in Coot (zoom and slab), and the arrow keys will rotate. Still working on the flickering issue - I can't exactly reproduce it, but I added a few suggested fixes that I found online. If these don't solve the problem on your system, it may be a conflict with desktop effects (these are usually the first thing I turn off anyway). -Nat
participants (3)
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Frank von Delft
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Michael Thompson
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Nathaniel Echols