Export sequential phases bond distances and angles

[Ljmckinlay]

It would be useful to export all angles and bond distances from a sequqntial refinement like what can be done in fullcifs (Except the fullcif only generates this for one phase)

[briantoby]

@Ljmckinlay When you say "fullcifs" I assume you mean the "Seq Export"/Project as"/"... as Full CIF". That should compute distances for all phases. You may need to edit the atomic radii to get distances to be within the search range (I think that is in the Draw Atoms settings). If this does not work, this needs further investigation/fixing.

As for exporting distances & angles, if you have a small number you want to monitor, you can put them the sequential table as a pseudo var and then export the table. If you have a lot of them, I'm not sure what kind of output file would be useful with that sort of information.

[Ljmckinlay]

Yes, I did mean the sequential export as Full Cif, currently that only generates molecular geometry for one of the phases. I have attached one of the exported Cif's as an example, (This was generated yesterday so if you have updated since then, I apologise).

SAFWO_SYN_004_069_All - Copy.zip

[Ljmckinlay]

Okay, just to add to this, I have recieved this error when I try to overwrite a file for the second time using either of the Cif exporters, Quick or Full in the sequential results page. So if I write a Full CIF, then try to export it again, I recieve this error.

[briantoby]

Okay, just to add to this, I have recieved this error when I try to overwrite a file for the second time using either of the Cif exporters, Quick or Full in the sequential results page. So if I write a Full CIF, then try to export it again, I recieve this error.

That error has now been fixed.

[briantoby]

I don't understand the CIF you sent. It was generated for what appears to me to be a single-phase sequential fit. However, it does seem strange that there are two sets of entries for phase information in the sequential table, as if this is a two-phase refinement, but both phases are assigned as phase 0. If indeed you have two phases in this refinement, I really need to see the .gpx file.

It will likely be too big to attach here in GitHub, even after converting to .zip. You can try e-mailing it to me, but better might be to use box or dropbox or the equivalent.

[briantoby]

bug fixed and remaining issues straightened out.