Hi,

I thinks this is the expected behaviour


2013/5/19 asdf asdf <psdnym11@outlook.com>
Hello,

I'm measuring the distance between certain residues in an alignment and I've noticed a discrepancy in the selections returned by the "select within command" and the actual distances measured to the atoms returned by the selection. I was wondering if maybe somebody knew where I was going wrong.

When I run the following commands

> fetch 1MM2
> fetch 2kgi
> align 2kgi, 1MM2
> select asdf, 1MM2////CA w. 5 of 2kgi///22/CA

You do not specify what state (http://pymolwiki.org/index.php/State) you want to look at, so the selection takes in any atoms that are within the given distance. In your example the 7th model in 1MM2 is within 5 from the 7th state of 2kgi, so that gets added to the selection.
> iterate asdf, print(resi + " " + resn + " " + name + " " + str(cmd.distance("tmp", "2kgi///22/CA", "1MM2///" + resi + "/CA")))


If I understand correctly, here you just get the distances between the selected atoms, which then gives the output you get.

I get this output:

24 CYS CA 5.15101623535
25 ASP CA 3.34501266479
26 THR CA 6.03605747223
47 GLU CA 3.80576062202
48 TRP CA 3.85521435738
49 LEU CA 4.28281402588

I'm just a little confused about why atoms that are further than 5 angstroms away from the atom I specified in the select command are returned. Is there some difference in the way "select within" and "cmd.distance", or have a confused some of the commands?

Any suggestions are appreciated





It should work as expected if you split the model into states with split_states (http://pymolwiki.org/index.php/Split_States) and then make the selection on just one of those models.

Best regards,
Folmer Fredslund


PS: It's nice to put in you own name





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Folmer Fredslund