gui for scans

[joegair]

I love the feature for constrained geometry searches that allows you to point and click at the bonds, angles, torsions to be constrained.

It would be amazing if there was a similar feature for pointing and clicking at the bonds, angles, torsions to be scanned in a constrained geometry optimization. (It is always a hiccup to go back and remember the syntax for scanning a particular geometric parameter).

It would also be awesome to have a gui option for defining the parameters of the scan (from x to y in z equal steps).

[ajs99778]

That should be doable, but it might take some time to implement. AaronTools currently only does constraints, but the code for scan would look very similar. I'll have to think about how to fit the scan options on the UI, as the optimization settings are already a bit crowded. I'll keep you posted.

[joegair]

awesome! thank you!

[ajs99778]

I kind of forgot about this for a while, but it'll be in the next version. The prerelease of the update can be downloaded from GitHub. It should be on the toolshed soon^TM.

AaronTools should have been able to do coordinate scans for a while, but I don't think I ever checked whether the resulting input files are correct. I just need to check if the files are valid.

[joegair]

Hi Tony, Thanks for sharing the preview! This looks awesome! How is the job hunt going? Best, Joe Get Outlook for iOS<https://aka.ms/o0ukef>

…

________________________________ From: Tony Schaefer ***@***.***> Sent: Sunday, December 22, 2024 6:51:16 PM To: QChASM/SEQCROW ***@***.***> Cc: joegair ***@***.***>; Author ***@***.***> Subject: Re: [QChASM/SEQCROW] gui for scans (Issue #15) I kind of forgot about this for a while, but it'll be in the next version. The prerelease of the update can be downloaded from GitHub. It should be on the toolshed soonTM. image.png (view on web)<https://github.com/user-attachments/assets/550d79ea-150a-4f86-8867-15310651e315> AaronTools should have been able to do coordinate scans for a while, but I don't think I ever checked whether the resulting input files are correct. — Reply to this email directly, view it on GitHub<#15 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ATX6VXY3X2Y5YKTDFEKL5C32G5NAJAVCNFSM6AAAAABUCFBLXOVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDKNJYGY4TQMJSHE>. You are receiving this because you authored the thread.Message ID: ***@***.***>

[ajs99778]

I think it's going ok. I've sent out some applications, and I'm still waiting to hear from all but one of them. Best, Tony

…

On Sun, Dec 22, 2024 at 9:06 PM joegair ***@***.***> wrote: Hi Tony, Thanks for sharing the preview! This looks awesome! How is the job hunt going? Best, Joe Get Outlook for iOS<https://aka.ms/o0ukef> ________________________________ From: Tony Schaefer ***@***.***> Sent: Sunday, December 22, 2024 6:51:16 PM To: QChASM/SEQCROW ***@***.***> Cc: joegair ***@***.***>; Author ***@***.***> Subject: Re: [QChASM/SEQCROW] gui for scans (Issue #15) I kind of forgot about this for a while, but it'll be in the next version. The prerelease of the update can be downloaded from GitHub. It should be on the toolshed soonTM. image.png (view on web)< https://github.com/user-attachments/assets/550d79ea-150a-4f86-8867-15310651e315> AaronTools should have been able to do coordinate scans for a while, but I don't think I ever checked whether the resulting input files are correct. — Reply to this email directly, view it on GitHub< #15 (comment)>, or unsubscribe< https://github.com/notifications/unsubscribe-auth/ATX6VXY3X2Y5YKTDFEKL5C32G5NAJAVCNFSM6AAAAABUCFBLXOVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDKNJYGY4TQMJSHE>. You are receiving this because you authored the thread.Message ID: ***@***.***> — Reply to this email directly, view it on GitHub <#15 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AJZN3DHDRILWIORBKI2QZCT2G543FAVCNFSM6AAAAABUCFBLXOVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDKNJYHAYTKOJSGY> . You are receiving this because you were assigned.Message ID: ***@***.***>