[Chimera-users] Visualizing inertia axes as arrows

[Eric Pettersen]

On Jul 28, 2010, at 5:30 PM, Jozef Lewandowski wrote:

> Hi everybody,
> Lately, I have been using "measure inertia" command a lot. For my
> purposes I needed to visualize the inertia axes as arrows instead of  
> the
> default ellipsoid. I used the vectors from the reply log to  write  
> BILD
> files defining the arrows for the inertia axes.
> Is there an easy way to script just that? Or differently, is there an
> easy way to visualize as arrows inertia axes for peptide planes in a
> protein?

Hi Jozef,
	Let's say that the atoms you want to base the axes on are selected  
then:

	from chimera.selection import currentAtoms, numpyArrayFromAtoms
	coords = numpyArrayFromAtoms(currentAtoms())

would give you a numpy array of the atoms coordinates.  Then:

	from numpy.linalg import svd
	centroid = coords.mean(0)
	centered = coords - centroid
	ignore, vals, vecs = svd(centered)

would give you the eigenvalues, eigenvectors, and centroid of the  
selection.  BTW, the above was gleaned from nosing around  
StructMeasure/__init__.py.  Similarly, by nosing around the new Metal  
Geometry tool (specifically MetalGeom/gui.py, available only in the  
daily build), we find some code for constructing BILD arrows on the fly:

	bildString = ".color orange\n"
	for val, vec in zip(vals, vecs):
		bildString += ".arrow %g %g %g %g %g %g .1 .2 .9\n" % (
			centroid[0], centroid[1], centroid[2],
			centroid[0] + val[0] * vec[0],
			centroid[1] + val[1] * vec[1],
			centroid[2] + val[2] * vec[2])
	from StringIO import StringIO
	bild = StringIO(bildString)
	mol = currentAtoms()[0].molecule
	from chimera import openModels
	openModels.open(bild, type="Bild", identifyAs="inertial axes",  
sameAs=mol)

Putting all the above in a .py file and opening it in Chimera will  
show the inertial axes on the display and list them as a model in the  
Model Panel.

--Eric

                         Eric Pettersen
                         UCSF Computer Graphics Lab
                         http://www.cgl.ucsf.edu


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