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is there anyone out there who has a chunk of code that
can determine an ellipsoid from a set of coordinates.
In this partiular example, a chromophore has to be
inscribed into an ellipsoid and the length of the 3
axes of the ellipsoid has to be determined. Well, I
could try to write the code myself, but maybe someone
encountered that problem before and can help me out.
i think you can do this with MOLEMAN2 in seconds:
- first read your set of atoms
- use the command XYz ALign to calculate the three axes of inertia and to
align them with the X/Y/Z axes (by translating and rotating the atoms
appropriately) - http://xray.bmc.uu.se/usf/moleman2_man.html#S82
- use the STats command to find the min and max X/Y/Z coords; the smallest
ellipsoid that inscribes all atoms has axes of max(abs(xmin),abs(xmax)),
max(abs(ymin),abs(ymax)), and max(abs(zmin),abs(zmax))
if you want to visualise the inertia axes (in the original coordinate system),
use the ONo INertia commmand prior to using XYz ALign -
http://xray.bmc.uu.se/usf/moleman2_man.html#S103
--dvd
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Gerard J. Kleywegt
[Research Fellow of the Royal Swedish Academy of Sciences]
Dept. of Cell & Molecular Biology University of Uppsala
Biomedical Centre Box 596
SE-751 24 Uppsala SWEDEN
http://xray.bmc.uu.se/gerard/ mailto:[EMAIL PROTECTED]
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