Olex 1.3 ESD fold angle

Olex2 related issues, ideas, troubleshooting and of course general Olex2 related tomfoolery its all good and welcome. Linux, Mac even Windows all goes in here

Link: Olex2 Homepage

Moderators: oleg, HorstPuschmann

Jpotticary
Posts: 1
Joined: 21 Jul 2020, 10:28

Olex 1.3 ESD fold angle

Post by Jpotticary » 21 Jul 2020, 10:38

Hello,

I'm running OLEX2 1.3 and have been chruning through some structures. After making two planes from rings at each end of a chalcone and running the ESD command, I was getting fold angles that didn't seem to make sense (134.4(4)). Ran the same file on 1.2.10 and got an angle that made sense (4.13(12)), all other values are the same. Is this a known bug in 1.3, or are the angles defined in a different way?

Thanks.

User avatar
oleg
Olex2 Boffin
Posts: 811
Joined: 24 Nov 2008, 21:34

Re: Olex 1.3 ESD fold angle

Post by oleg » 23 Jul 2020, 22:28

Hi,

yes, there has been a change in May 2019 - it is described in this topic:

https://www.xrayforum.co.uk/viewtopic.p ... e&start=30

But this has been done to avoid some particular ill-defined cases and in well behaved cases should give very similar result.
I could take a look at what is going if you share atomic coordinates (possibly through a private message).
You could also provide some drawing demonstrating why one angle value is better than the other. Note that in 1.3 directions of the plane normals are taken into the account. You can select the planes and type

Code: Select all

mask 11
to show the directions of the normals. By selecting a plane and using 'inv' command you can invert the plane normal - in that case it should give you 180-a value that would be 45.6...

Cheers,
Oleg.

Return to “Olex2”