how to skip map calculation in refmac

From: Ed Pozharski
Date: 17 November 2011 05:44


Is there some way to make refmac *not* to produce the output mtz file,
i.e. skip the whole FWT/DELFWT calculation altogether?

--
Oh, suddenly throwing a giraffe into a volcano to make water is crazy?
                                               Julian, King of Lemurs

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From: Tim Gruene

Hi Ed,

you can probably set hklout to /dev/null in order to not produce the
output mtz-file, but this would not prevent refmac5 from doing the
calculations.

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



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From: Eleanor Dodson


If you dont like it - delete it..
Eleanor

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From: Bosch, Juergen

I was wondering yesterday why one would do this and I'm sure the original poster has a particular reason for it - I just don't understand it.

Are you burning CPU cycles for benchmarking proposes and don't want to bias the result based on slow hard discs or SSD's ?

Jürgen

......................

Jürgen Bosch

http://web.mac.com/bosch_lab/

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From: Ian Tickle


I can think of at least one good reason: you might want to optimise
the weights using different starting values.  In that case there's no
need to look at the maps until the end.  But as Eleanor says you can
always delete them.  I would do the weight optimisation with a
customised script, so this wouldn't be a problem anyway.

Cheers

-- Ian

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From: Ed Pozharski


I know.  But what I want is to skip the calculation in some cases when
the map is not needed.  This currently is impossible without modifying
the refmac code.

Ian provides an excellent example of when this could save cpu time.  I
am not sure how significant the savings would be though.

Ed.

--
After much deep and profound brain things inside my head,
I have decided to thank you for bringing peace to our home.
                                   Julian, King of Lemurs