Actually it is pretty easy:

Here is the log of pdbset

[ccp4@roo job_55]$ pdbset xyzin part.pdb
...

  Logical name: XYZIN  File name: part.pdb
  PDB file is being opened on unit 1 for INPUT.

  MATRICES DERIVED FROM CRYST1 CARD IN COORDINATE FILE


             RF                                  RO

    0.016   0.009  -0.000  -0.000       61.922 -30.961   0.000  -0.000
   -0.000   0.019  -0.000   0.000        0.000  53.626   0.000   0.000
    0.000  -0.000   0.004   0.000        0.000   0.000 248.752  -0.000
   -0.000   0.000  -0.000   1.000       -0.000   0.000  -0.000   1.000

rota euler 10 20 30
 Data line--- rota euler 10 20 30
end
 Data line--- end

  Logical name: XYZOUT  File name: XYZOUT
  PDB file is being opened on unit 2 for OUTPUT.


 Coordinates will be transformed as follows:

       (   0.714610 -0.613092  0.336824 ) ( x )     (     0.000 )
       (   0.633718  0.771281  0.059391 ) ( y )  +  (     0.000 )
       (  -0.296198  0.171010  0.939693 ) ( z )     (     0.000 )

....

Of course you still have to worry about the orthogonalisation code used for the SELFROT search.

polarrfn tells you what is chosen

For triclinic, orthorhombic ext the choice is usually

Z || c*   X || a   and Y chosen to make an orthogonal set


But for monoclinic it is often set

Z || b*   X || a  and Y chosen to make an orthogonal set

Eleanor



On 18 May 2015 at 18:57, Chen Zhao <[log in to unmask]> wrote:
Sorry for the spaming... Just want to correct that I plan to say covert the MOLREP self-RF Euler angle to RESOLVE (not SOLVE) orthogonal matrix...

On Mon, May 18, 2015 at 1:44 PM, Chen Zhao <[log in to unmask]> wrote:
I got some answers from the previous thread: [log in to unmask]" target="_blank">https:[log in to unmask]

But I just want to make sure what I am doing...

Thanks a lot,
Chen

On Mon, May 18, 2015 at 1:36 PM, Chen Zhao <[log in to unmask]> wrote:
Hi Eleanor,

Yeah, the relationship of the XYZ with the unit cell axes is tricky too. Although I can get some clues by looking at the position of the crystallographic symmetry axes on the XY plane, it is better if I could find a definite answer...

Thank you,
Chen

On Mon, May 18, 2015 at 1:24 PM, Eleanor Dodson <[log in to unmask]> wrote:
Hmm - there are programs which give you the matrix associated with Eulerian or Polar angles. I think one is pdbset..

Or there is documentation in polarrfn or rotmat which describes how to do it..

But remember there are conventions about which axes correspond to the orthogonal X Y Z axes used to define the angles

Eleanor
 

On 18 May 2015 at 17:04, Chen Zhao <[log in to unmask]> wrote:
Hi all,

I am now trying to convert the NCS axis expressed by theta, phi, chi (or alpha, beta, gamma) from MOLREP to an orthogonal matrix in order to feed into SOLVE. Would anybody suggest me a correct way to do it?

Thank you so much in advance!

Best,
Chen