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Dear Pavel, dear Garib,

how do you figure out automatically the correct flag? (I hope both
phenix and refmac will allow to manual overwrite the software's decision)

Cheers,
Tim

On 01/24/2013 07:47 PM, Pavel Afonine wrote:

Hi,

It would be nice if default setting was the same in different

suites.

it's a nice idea of course, but I feel it is impractical as it

would require changing a lot of software, both modern and legacy.

However, given array of flags it is algorithmically trivial to

figure out what is test and work flags. That's what phenix.refine

have been doing since its beginning (2005). And my understanding

is that Refmac does this too. As always, there are corner cases

here, but it's better than nothing. Plus, programs (at least

phenix.refine, can't speak for others) tell which flag was

actually used, and they provide option to define the flag value to

use.

Pavel

- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

GPG Key ID = A46BEE1A

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