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91
Bug reports / Re: Invalid syntax in SpinDynamica v2.10.1
« Last post by MalcolmHLevitt on December 08, 2014, 02:05:34 PM »
This problem has been fixed in SD v2.11.1
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Updates and Messages / SpinDynamica 2.11.1
« Last post by MalcolmHLevitt on December 08, 2014, 02:03:49 PM »
SpinDynamica 2.11.1 has been released here:
https://www.dropbox.com/sh/4d5dhe5vr3gb7pk/AABBvmuAIW2nHpU-ll2wl7Bqa?dl=0

This is a relatively major new release with new functions ProductKet, ProductBra and ProductBasis. See part 3 of the documentation.

Signal1D has been augmented with new functionality allowing direct specification of the number of sampling points and the spectral width. See part 2 of the documentation.

Major speed improvements have been achieved for some calculations.
A variety of minor bugs have been fixed.
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Bug reports / Re: Invalid syntax in SpinDynamica v2.10.1
« Last post by MalcolmHLevitt on September 29, 2014, 01:45:29 PM »
Thanks Jyrki,
 You're right, the repeated pattern in SpinsOrderedQ[{label_..}] is not parsed by Mathematica, to my surprise.
 I will replace it by the equivalent SpinsOrderedQ[{Repeated[label_]}] in the next release. This does parse correctly, at least in 9.
 I think there is no urgency, since I'm not aware of any real problems being caused by this "Schönheitsfehler" right now.
all the best
malcolm
94
Bug reports / Re: Invalid syntax in SpinDynamica v2.10.1
« Last post by JyrkiRantaharju on September 29, 2014, 01:34:58 PM »
Hello Malcolm,

I made the report.nb notebook with Mathematica 8.

It turns out that Mathematica 9 does not complain about the invalid syntax, when SpinDynamica is loaded, but it still does not accept the definition.
This can be tested by evaluating the SpinsOrderedQ[{label_..}] = True;‚ syntax with Mathematica 9 and 8. Mathematica does not accept the definition and prints error messages, in both cases.

It might be that SDv2.10.2 runs fine with Mathematica 9, even that the above definition fails. With Mathematica 8 loading of SDv2.10.2 fails.

Best regards,
Jyrki.
95
Bug reports / Re: Invalid syntax in SpinDynamica v2.10.1
« Last post by JyrkiRantaharju on September 27, 2014, 04:35:42 PM »
Hello Malcolm,

I made notebook to clarify the problem. The notebook (Rebort.nb) is attached.

Best regards,
Jyrki.
96
Bug reports / Re: Invalid syntax in SpinDynamica v2.10.1
« Last post by MalcolmHLevitt on September 26, 2014, 10:20:37 PM »
Hi Jyrki,
 I just saw this bug report, which I had overlooked. However I cannot locate the problem. I encounter no error messages, at least in Mathematica 9. I also do not see an obvious problem with the syntax. Can you clarify please?
 thanks
malcolm
97
Bug reports / Re: opI[].A.opI[] product with SpinDynamica 2.9.1 (and 2.8.3)
« Last post by MalcolmHLevitt on September 24, 2014, 10:19:22 PM »
Hi Jyrki, this has been fixed (amongst other things) in SDv2.10.2.
98
Updates and Messages / SpinDynamica 2.10.2 released
« Last post by MalcolmHLevitt on September 24, 2014, 10:16:49 PM »
SpinDynamica 2.10.2 is now available here:

https://www.dropbox.com/sh/tffw30a9yo7q0yf/AAAP9rR0i8vODmG1HSwhvIroa?dl=0

This corrects some nasty misbehaviour which appeared in 2.10.1.
99
Examples / Quadrupolar echoes for spin-7/2
« Last post by MalcolmHLevitt on September 19, 2014, 06:12:33 PM »
The attached notebook shows how to calculate the spectrum of a spin-7/2 nucleus (for example 133Cs) in an oriented medium, such as a gel (see for example P. W. Kuchel, "Quadrupolar Splitting in Stretched Hydrogels," in "eMagRes," Ed. (John Wiley & Sons, Ltd, 2007)). The EnsembleAverage function is used to generated a spread in quadrupolar interactions, corresponding to gel inhomogeneity. A simulation shows that a two-pulse sequence generates a series of quadrupolar echoes with curious fractional timings, as predicted in a very old paper by Solomon (I. Solomon, "Multiple Echoes in Solids," Phys. Rev. 110, 61 (1958)).



100
Examples / Chemical exchange in an AB system
« Last post by MalcolmHLevitt on September 19, 2014, 06:07:01 PM »
The attached notebook shows how to build on SpinDynamica to predict the NMR spectrum of an AB system of two spins-1/2, exchanging between two sites with different chemical shifts and J-couplings. Currently, this case cannot be simulated entirely within SpinDynamica, but the notebook shows how to build on SpinDynamica so as to handle a chemical exchange case. Thanks to Phil Kuchel for stimulating this simulation. Malcolm

ps. I have stripped the graphics from the attached notebook but they will be regenerated when the code is executed.
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