Hi Cedric,
In general terms, you can do such things with alter_state. More
specifically, you may want to start scripting, reading in the file
(assuming it's from a file) and doing the transformation. One thing
that's not directly clear is whether t is pre- or post-shifting. You
can directly read in the matrix from the file using some Python
magic:
M=[ map(float,x.split()[1:]) for x in open("matrixfile").readlines()
if x.strip() and x.strip()[0] in "123" ]
Yes, I know this is way over the top :) List comprehensions are
definitely the way to break the inobfuscatability of Python ;) But
then again, you would be able to do:
def ip(x,y): sum( [ x[i]*y[i] for i in range( len( x ) ) ] )
alter_state 1,Chain_1,(x,y,z)=[ M[i][0]+ip((x,y,z),M[i][1:]) for i in range(3) ]
Hmm, haven't actually tested this and I don't give warranty ;)
Cheers,
Tsjerk
On Fri, Mar 27, 2009 at 10:56 AM, cedric bauvois <[email protected]> wrote:
> Dear All,
>
> Is there any command to move a molecule using this type of matrix ?
>
>
> -------- rotation matrix to rotate Chain-1 to Chain-2 ------
> i t(i) u(i,1) u(i,2) u(i,3)
>
> 1 -59.0140477207 0.5936510259 -0.4271312489 0.6820097915
> 2 26.6732874752 -0.7924917102 -0.4575097139 0.4032886695
> 3 86.5815155425 0.1397689115 -0.7798998384 -0.6100990849
>
> Thanks
>
> --
> ..................................................................
> Dr. Cedric Bauvois
> Cristallographie des protéines
> Institut de Recherches Microbiologiques J.-M. Wiame -IRMW
> Campus CERIA - Av. E. Gryson, 1
> B-1070 Bruxelles, BELGIUM
> e-mail: [email protected]
> tél: +32 (0)2 5273634
> fax: +32 (0)2 5267273
> ..................................................................
>
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>
--
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623
