Re: [ccp4bb]: output of refined atomic peak heights?

[Bart Hazes <bhazes@ualberta.ca>]

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Hi Paula,

I just wrote such a program a couple of weeks ago. It reads a PDB file and an
HKL F Phase ASCII file. For each atomic position in the PDB it will do a
classic Fourier transform to get the actual density at that point. Quite fast
actually and no hassles with density maps and interpolation errors. Whether
the outcome is in e/A^3 requires of course that your structure factors are on
absolute scale. I'll make it available through our webserver at:

http://eagle.mmid.med.ualberta.ca/highlights.html

It is a simple Fortran program that should compile with default settings and
no need for external libraries (just type make hydens). The program will ask
interactively for the file names and spit out the results to the screen. You
can of course also run it from a script in typical unix fashion.

Bart


On Mon, 10 Dec 2001, Paula Lario wrote:

> Hi All,
>
> I was wondering if there is any program out there that will calculate
> the
> electron density peak heights (e/A^3) in a refined electron density map
> at each atomic position and provide an output list of
> each atom and its associated peak height?
>
> Cheers Paula
>
>
> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~
> Paula Lario
> McGill University / UCSC
> Nothing is ours, but time.
>
>
>

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