Dear all,
a few weeks ago I was wondering how to apply a rotation matrix to
TLS-tensors and Ian was so kind to supply us with the corresponding
formulas.
After looking a bit into it, however, the whole matter seems to be
complicated by the fact that one value of S is undefined,
however, after the transformation it appears within S' at several places.
Did we miss something obvious? Or is this actually more complicated than
it looked like in the first place?
Thanks
Clemens
Ian Tickle schrieb:
Clemens,
One thing I should have pointed out, though you may have realised it
already: you will most likely want to keep the same relative origins for
the new TLS groups so this means that the translational component of the
transformation (vector p or matrix P) will always be zero. This is true
even if your desired transformation of the co-ordinates contains a
non-zero translation component, because this translation is then also
applied to the local origin of the TLS group, hence there is no
resultant translation *relative* to that origin. In other words the
translational component p is only relevant if you want to change the
relative origins of the TLS groups (e.g. from COG to COR or vice versa),
which is unlikely if all you are doing is re-indexing.
Having p=0 (and P=O) of course considerably simplifies the equations,
i.e.:
T' = RTR~
and the same transformation is applied separately to L and S.
Cheers
-- Ian
-----Original Message-----
From: Clemens Grimm
[mailto:[EMAIL PROTECTED]
Sent: 09 July 2008 14:20
To: Ian Tickle
Subject: RE: [ccp4bb] re-indexing, re-orienting and TLS-tensors
Hi Ian,
thanks for the formulas! I'll probably give Mthematica a try.
Clemens
Quoting Ian Tickle <[EMAIL PROTECTED]>:
Hi Clemens
The relevant matrix algebra is all there in TLSANL, i.e.
you could put
some code together based on that to do what you want, however there
isn't an option (even an undocumented one!) to do exactly
what you want
and I don't know of any program which will do that. The math isn't
actually all that difficult, all you need is a routine for
3x3 matrix
multiplication, or you could use something like R or Mathematica.
-- Ian
-----Original Message-----
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] On Behalf Of Clemens Grimm
Sent: 09 July 2008 12:24
To: [EMAIL PROTECTED]; Eleanor Dodson
Cc: CCP4BB@jiscmail.ac.uk
Subject: Re: [ccp4bb] re-indexing, re-orienting and TLS-tensors
this was a difficult case due to poor convergence behaviour
during the TLS
refinement. At the moment I'm not sure what would be more
complicated,
re-creating the tensors from scratch or writing a script.
What about TLSANL? Is there an (undocumented ?) feature that
could be used for
things like that?
Clemens
Quoting Eleanor Dodson <[EMAIL PROTECTED]>:
I would run the TLS again!
Eleanor
Clemens Grimm wrote:
Dear all,
after re-indexing a dataset I had to re-orient my coordinates
accordingly. The
model contains some 24 TLS-tensors.
Now my question is how to apply the rotation matrix also
to the TLS-tensors.
What is the mathematical operation and is there a
program that can
do the job
for me?
Thanks,
Clemens
Disclaimer
This communication is confidential and may contain privileged
information intended solely for the named addressee(s). It
may not be
used or disclosed except for the purpose for which it has
been sent.
If you are not the intended recipient you must not review, use,
disclose, copy, distribute or take any action in reliance
upon it. If
you have received this communication in error, please notify Astex
Therapeutics Ltd by emailing [EMAIL PROTECTED] and
destroy all copies of the message and any attached documents.
Astex Therapeutics Ltd monitors, controls and protects all its
messaging traffic in compliance with its corporate email
policy. The
Company accepts no liability or responsibility for any onward
transmission or use of emails and attachments having left the Astex
Therapeutics domain. Unless expressly stated, opinions in this
message are those of the individual sender and not of Astex
Therapeutics Ltd. The recipient should check this email and any
attachments for the presence of computer viruses. Astex
Therapeutics
Ltd accepts no liability for damage caused by any virus transmitted
by this email. E-mail is susceptible to data corruption,
interception, unauthorized amendment, and tampering, Astex
Therapeutics Ltd only send and receive e-mails on the basis
that the
Company is not liable for any such alteration or any consequences
thereof.
Astex Therapeutics Ltd., Registered in England at 436 Cambridge
Science Park, Cambridge CB4 0QA under number 3751674
Disclaimer
This communication is confidential and may contain privileged information intended solely for the named addressee(s). It may not be used or disclosed except for the purpose for which it has been sent. If you are not the intended recipient you must not review, use, disclose, copy, distribute or take any action in reliance upon it. If you have received this communication in error, please notify Astex Therapeutics Ltd by emailing [EMAIL PROTECTED] and destroy all copies of the message and any attached documents.
Astex Therapeutics Ltd monitors, controls and protects all its messaging traffic in compliance with its corporate email policy. The Company accepts no liability or responsibility for any onward transmission or use of emails and attachments having left the Astex Therapeutics domain. Unless expressly stated, opinions in this message are those of the individual sender and not of Astex Therapeutics Ltd. The recipient should check this email and any attachments for the presence of computer viruses. Astex Therapeutics Ltd accepts no liability for damage caused by any virus transmitted by this email. E-mail is susceptible to data corruption, interception, unauthorized amendment, and tampering, Astex Therapeutics Ltd only send and receive e-mails on the basis that the Company is not liable for any such alteration or any consequences thereof.
Astex Therapeutics Ltd., Registered in England at 436 Cambridge Science Park,
Cambridge CB4 0QA under number 3751674
