On Tue, 2011-04-12 at 22:54 -0400, Edward A. Berry wrote:
What about doing the Fourier summation at the precise location
requested,
in order to not calculate the map or interpolate at all?
Input would be the mtz file rather than map file.
eab
One advantage of map interpolation is speed -
Dear Tim,
On Mon, 2011-04-11 at 10:44 +0200, Tim Gruene wrote:
since you pointed it out I wonder if there is any reasonable (i.e.
w.r.t. data
error/ resolution) difference between the interpolated values and the
calculated
value. I actually doubt that
That should depend on the quality of
On Fri, 2011-04-08 at 18:06 -0700, Pavel Afonine wrote:
phenix.map_value_at_point map_coeffs.mtz label=2FOFC point=1 2 3
point=4 5 6
Cool. Afaiu, this is interpolation. A useful extension would be
automatic picking of (x,y,z) from a pdb-file (a la mapman), although a
determined person can
Hi Ed,
yes, this is the eight-point interpolation, but since you can select to
choose very small grid step for the map calculation (grid_step parameter), I
hope this should be ok. If necessary, I can add an option so it will give
you the map value at the closest grid point instead of
Pavel Afonine wrote:
Hi Ed,
yes, this is the eight-point interpolation, but since you can select to
choose very small grid step for the map calculation (grid_step
parameter), I hope this should be ok. If necessary, I can add an option
so it will give you the map value at the closest grid point
That is exactly what HYDENS is doing. A good interpolation with small
grid steps should be equally good but with current computers and just a
few hundred or even thousand points to evaluate, a classical Fourier
summation is pretty fast and, for me, easier to program than a proper
cubic-spline
Hi Ed,
yes, this is one of possible ways of doing this. Although I doubt it will
make any (significant) difference in practice compared to other options. All
mentioned methods should normally result in similar values.
Pavel.
On Tue, Apr 12, 2011 at 7:54 PM, Edward A. Berry ber...@upstate.edu
Dear Ed,
since you pointed it out I wonder if there is any reasonable (i.e. w.r.t. data
error/ resolution) difference between the interpolated values and the calculated
value. I actually doubt that
Cheers, Tim
On Fri, Apr 08, 2011 at 12:07:21PM -0400, Ed Pozharski wrote:
Thanks to everyone
Thanks to everyone for their suggestions. The closest solution was
1. Expand dataset in P1 using SFTOOLS (keyword EXPAND)
2. Write it out in text file
(WRITE data.hkl format(3i5,2f16.3) col col1 col2)
3. Use program HYDENS (Bart Hazes)
It should be noted that the current version of HYDENS
Hi Ed,
thanks for nice summary! Just a quick update while on this subject:
(using nightly build dev-724 an up) you will be able to get density value at
a given point using just one command:
phenix.map_value_at_point map_coeffs.mtz label=2FOFC point=1 2 3
point=4 5 6
where you can specify as
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