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Messages - kuprov

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1
Simulations / Re: Dynamic 2H lineshape fitting
« on: January 25, 2017, 10:49:48 AM »
Can that be modelled in the same way as chemical exchange? If yes, then just specify three instances of the entire spin system and set up the exchange process as described here:

http://spindynamics.org/wiki/index.php?title=Chemical_kinetics_parameters

2
General Discussion / Re: SPINACH-Optimal Control Module-GRAPE-Example
« on: November 04, 2016, 08:57:35 AM »
sorry for the slow reply -- this has slipped between the cracks somehow. Yes, Spinach returns the optimal waveform. If you would like to run a gate optimisation, specify multiple initial states and multiple destination states as cell arrays.

3
General Discussion / Re: Zero Field NMR
« on: November 04, 2016, 08:55:55 AM »
It is possible, and examples that we did in collaboration with Dima Budker's group are already in the example set. See examples/nmr_zerofield folder.

4
Simulations / Re: Euler angles in orientation.m
« on: September 27, 2016, 10:42:32 AM »
OK, tracked it down to a stray rotation sign convention. The patch is below -- unzip and put into the corresponding kernel directories, overwirting the pre-existing files. Rotations are now all syncronised to Brink and Satchler - Equation 2.13 and the preceding paragraph. Note that "rotation around Y" means that Z axis is tilting towards X, hence the the different sign pattern in the middle rotation matrix in euler2dcm(). The attached test file is now passed successfully, as well as all the other tests that we typically run for release.

5
Simulations / Re: Euler angles in orientation.m
« on: September 25, 2016, 09:47:38 AM »
Investigating...

The most likely answer is that the lectures are wrong -- rotations in Spinach kernel are extensively tested against a dozen different calculation types.

6
Simulations / Re: Redirect console to text file
« on: July 11, 2016, 12:00:07 PM »
Sorry, it's a bug, will fix in the forthcoming version. Comment out lines 583-585 in create.m, replace report.m with the attached and use the following in the input script:

sys.output='file_name_goes_here';

The bug touches upon the thorny issue of multiple parallel processes trying to write the same file. This workaround simply prevents the slave proceeeses from being able to write their messages to the log.

7
General Discussion / Re: SPINACH-Optimal Control Module-GRAPE-Example
« on: July 10, 2016, 12:53:23 PM »
Plenty of examples in the optimal control exmple set. Is there anything particular missing that you are interested in?

8
Simulations / Re: Shaped pulse example
« on: January 16, 2016, 04:28:10 PM »
Here's the version of that example with explicit units on all axes and the waveform (in angular frequency units) built at the end of the file.

9
Simulations / Re: Shaped pulse example
« on: January 16, 2016, 04:16:49 PM »
No, that's the power level that corresponds to "1" in the optimized waveform. This scaling is done to improve the internal numerical stability, GRAPE module always uses these fractional powers to keep the Hessian condition number reasonable. Let me take a look at your code, it should be a simple enough edit...

10
Simulations / Re: Shaped pulse example
« on: January 06, 2016, 10:18:15 AM »
The shaped pulse excitation centre is set at zero ppm in those examples.

Check your Y axis scaling in the second plot, it is likely that Matlab simply auto-scales tiny signals that get excited to a negligible extent in [1,5] ppm interval.

11
Simulations / Re: gaussian; function name cross-check
« on: January 05, 2016, 09:56:59 AM »
No probs, the function's not public yet - I'll rename it.

12
Simulations / Re: MAS DNP capabilities
« on: November 15, 2015, 03:14:52 PM »
Replace "powder" with a magic angle spinning wrapper.

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Simulations / Re: MAS DNP capabilities
« on: November 03, 2015, 09:25:35 AM »
Yes, it should work. Can I take a look at your code? It's probably something simple that's missing.

14
Simulations / Re: Davies-ENDOR
« on: September 01, 2015, 06:14:30 PM »
We only have Mims and CW at the moment. If you send me a link with a nice comprehensive description of the Davies variety, I can code it up in a few hours.

15
GUI bug reports / Re: importing new CASTEP magres files
« on: August 26, 2015, 05:12:02 PM »
We could not get a consistent reply from the authors of MAGRES format about what it actually is. As soon as the "new" MAGRES is properly documented, we would add it.

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