I agree with Ian that the fixed angles make more sense from a math point of view.
Arguments for the moving axes could involve self- and cross-rotation functions
where there are no coordinates, or a case where the original model is
positioned with its 2-fold axis along Z, so that gamma (rotation about
the "new" Z) is rotation about the dimer axis at its position in the
new crystal, and solutions differing by 180* in gamma are equivalent.
However, amidst all this discussion of conventions, we should not forget
that Stefano's orig post included a bug report: For the same Euler angles,
pdbset and pdbcur rotate in opposite directions about the same axis.
Rotating with Stefano's angles 20 40 60, then superimposing the s
tarting model on the rotated model, gives the following:
pdbset model:
Lsq > The 76 atoms have an r.m.s. fit of 0.001
Lsq > xyz(1) = 0.0637*x+ -0.7944*y+ 0.6040*z+ -0.0001
Lsq > xyz(2) = 0.9448*x+ 0.2430*y+ 0.2198*z+ -0.0001
Lsq > xyz(3) = -0.3214*x+ 0.5567*y+ 0.7660*z+ 0.0001
Lsq > Rotation -87.92
Lsq > Rossmann & Blow angles 117.58 100.96 -87.92
Lsq > Euler angles 30.00 -40.00 -110.00
pdbcur model:
Lsq > The 76 atoms have an r.m.s. fit of 0.000
Lsq > xyz(1) = 0.0637*x+ 0.9448*y+ -0.3214*z+ 0.0000
Lsq > xyz(2) = -0.7944*x+ 0.2429*y+ 0.5567*z+ 0.0001
Lsq > xyz(3) = 0.6040*x+ 0.2198*y+ 0.7660*z+ 0.0000
Lsq > Rotation 87.92
Lsq > Rossmann & Blow angles 117.58 100.96 87.92
Lsq > Euler angles -70.00 -40.00 150.00
Hmm- the Euler angles don't look right for either. Different convention?
But definitely the two programs give different results.
On 02/23/2016 06:08 AM, Ian Tickle wrote:
>
> Hi, I'm not sure what you're saying. The two operations I described are *exactly* equivalent for *all* values of the angles. You can show that you get the algebraically identical rotation matrix.
>
> Attached are a couple of GIF movies to demonstrate their complete equivalence (load into e.g. browser). I made these for an online crystallography course many moons ago.
>
> Cheers
>
> -- Ian
>
>
> On 23 February 2016 at 10:38, <[log in to unmask] <mailto:[log in to unmask]>> wrote:
>
> Sure? With the same al-be-ga, these two operations are not equivalent, except for several special cases. Rotations regarding to the old axes should work, but Euler's way makes the in total process more efficient?
>
> Sent from my iPhone
>
> > On Feb 23, 2016, at 2:02 AM, Ian Tickle <[log in to unmask] <mailto:[log in to unmask]>> wrote:
> >
> > So rotating the rigid body through gamma about the world z axis, then beta about the *old* (world, unrotated) y axis, then alpha about the *old* z axis gives exactly the same result as rotating the rigid body through alpha about the world z axis, then beta about the *new* (i.e. rotated with the body) y axis, then gamma about the *new* z axis, and IMO it's so much easier to visualise.
>
>
|