Hi Tim,
For your second question, I think the function
map_peaks_near_point_from_list() would do something similar to what you
want. If you call it as
closePoints = map_peaks_near_point_from_list(mapNum, pointList, x, y, z,
radius)
then all the points in pointList will have symmetry operators applied to
get them close to (x,y,z). Any resulting points that are within radius
of (x,y,z) will be returned. Depending on radius, though, you're not
guaranteed to get exactly one symmetry equivalent position returned.
- Kevin
On 11/14/2012 6:18 AM, Tim Gruene wrote:
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Hi all,
the function 'symmetry-operators' returns the symops for fractional
coordinates, but I did not find out how to get the fractional
coordinates of an atom in coot (python scripting).Is there one, or
what is the simplest way to apply the symmetry operators to e.g. an atom?
Related to this, does coot already have a function which places an
atom to the symmetry equivalent position which is closest to the
current centre (point of rotation)?
Cheers,
Tim
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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