Hi everyone!
I am currently trying to rotate maps in coot with the transform-map command
(eg. (transform-map 1 (list -0.493 -0.1239 0.8612 0.02108 -0.9912 -0.1305
0.8698 -0.04619 0.4913) (list 190.3 145.1 -102.6) (list 96.59 51.37 -5.18) 20)
and this worked quite nicely. I export the transformed map then.
Now the problem: coot does not keep my original grid, which is Nx, Ny, Nz =
240, 240, 576 with a, b, c = 164.23 164.23 413.94, but changes it to this:
Number of columns, rows, sections ............... 109 324 324
Map mode ........................................ 2
Start and stop points on columns, rows, sections 0 108 0
323 0 323
Grid sampling on x, y, z ........................ 324 324 864
I tried to use the maprot interpolate command in ccp4 like this:
maprot mapin coot_transformed_map.map wrkout test.map << eof
MODE FROM
CELL WORK 164.23 164.23 413.94 90 90 90
GRID WORK 240 240 576
XYZLIM 0 239 0 239 0 575
SYMM WORK 91
AVER
ROTA POLAR 0 0 0
TRANS 0 0 0
eof
But then I get the error that the input map must cover unit cell.
So I tried to recreate the transform-map of coot with maprot in ccp4 to rotate
it, which looks like this:
maprot mapin original_map.map wrkout test.map << eof
MODE FROM
CELL WORK 164.23 164.23 413.94 90 90 90
GRID WORK 240 240 576
XYZLIM 0 239 0 239 0 575
SYMM WORK 91
AVER
ROTA MATRIX 1.000 0.000 0.000 -
0.000 1.000 0.000 -
0.000 0.000 1.000
TRANS -96.59 -51.37 5.18
AVER
ROTA MATRIX -0.493 -0.1239 0.8612 -
0.02108 -0.9912 -0.1305 -
0.8698 -0.04619 0.4913
TRANS 190.3 145.1 -102.6
Basically, I first translate to the point of interest (which was in
transform-map in coot (list 96.59 51.37 -5.18)) and then I rotate and
translate. Unfortunately, my rotated map doesn't look the same as the coot
transformed map (which is correct).
I also tried programming this in python, unfortunately rotations with periodic
boundary conditions are not as trivial as I thought they would be.
Is there anyone who could help me resolve this issue?
Best,
Lukas
########################################################################
To unsubscribe from the COOT list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT&A=1
This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing list
hosted by www.jiscmail.ac.uk, terms & conditions are available at
https://www.jiscmail.ac.uk/policyandsecurity/
