[ccp4bb]: Program announcement: eleanorinabox

[Kevin Cowtan <cowtan@ysbl.york.ac.uk>]

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Here's a little program I hacked together while at a course in Hamburg. It 
gets NCS ops automatically from heavy atom positions, using some suggestions 
from Eleanor. (That's professor Dodson to you).

It's not very good (due to my programming, not Eleanor's suggestions). And it 
would be a lot simpler if it were written with mmdb, but I didn't have an 
mmdb install. But it is very fast, so there is nothing to lose by trying it.

It's a bit unstable unless the heavy atoms positions are reasonably refined. 
The algorithm for extending the matched atom set basically needs replacing. 
But the framework is there.

The output is copious and unprocessed. Although all the info that is needed 
for an auto-ncs program is there, significant post-processing would be 
required. I would re-write it with mmdb before putting too much effort into 
something like that.

There is no error checking - the arrays could overflow (but it is unlikely).

There are some (possibly broken) gui files, and a sort of documentation page.

I'm too busy to run with this, so if any of you automation gurus wish to do 
something with it feel free (license is CCP4 part(i), i.e. free software, no 
warrenty, and should remain that way). I can make suggestions and add code 
documentation if necessary.

Should compile with
   f77 -o eleanorinabox eleanorinabox.f $CLIB/libccp4.a

Get it from ftp://ftp.ysbl.york.ac.uk/pub/ccp4/eleanorinabox.tar.gz

Kevin

p.s. If it works for you, please tell me what settings you used. If it 
doesn't work for you, please tell me that too.