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91
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.
92
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.
93
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)).



94
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.
95
Bug reports / Re: opI[].A.opI[] product with SpinDynamica 2.9.1 (and 2.8.3)
« Last post by JyrkiRantaharju on August 22, 2014, 03:12:18 PM »
Hello Malcolm,

thanks for fixing the bug. Evaluation of syntax opI[].A.opI[] seems to work now without any errors, but evaluation of syntax Dot[opI[],Dot[A,opI[]]] still fails.
This is not a problem for me, I just thought that I should let you know.


Best, Jyrki.
96
Bug reports / Re: Invalid syntax in SpinDynamica v2.10.1
« Last post by JyrkiRantaharju on August 22, 2014, 01:22:02 PM »
Adding the colon seems to fix the problem when I run SDv2.10.1 with Mathematica 9 but when I run it with Mathematica 8 SDv2.10.1 still prints message about syntax error in line 871.

The syntax error seems to be actually the missing space between label_ and ... The colon seems not to be needed.
97
Bug reports / Invalid syntax in SpinDynamica v2.10.1
« Last post by JyrkiRantaharju on August 22, 2014, 11:33:52 AM »
Hello,

there seems to be invalid syntax in SpinsOrderedQ section of SpinOperators notebook. Colon ( : ) is missing from the line 871 (SpinsOrderedQ[{label_..}] = True; ).

Best, Jyrki.
98
Bug reports / Re: opI[].A.opI[] product with SpinDynamica 2.9.1 (and 2.8.3)
« Last post by MalcolmHLevitt on August 11, 2014, 04:31:09 PM »
Hello Jyrki. This bug has been fixed in v2.10.1.
all the best
Malcolm
99
Updates and Messages / SpinDynamica 2.10.1
« Last post by MalcolmHLevitt on August 11, 2014, 04:29:05 PM »
SpinDynamica 2.10.1 has been released. More bug fixes and speed enhancements. Download here: https://www.dropbox.com/sh/ufllgrruhpgc02j/AABNG1Jl6jtR5FDbvrveBo3Aa
100
Bug reports / Re: opI[].A.opI[] product with SpinDynamica 2.9.1 (and 2.8.3)
« Last post by JyrkiRantaharju on April 26, 2014, 08:56:23 PM »
I found the code below from SpinOperators notebook of SpinDynamica 2.9.1.
Code: [Select]
Unprotect[Dot];
HoldPattern@Dot[opIj : {_opI ..}, opIk : {_opI ..}] := Inner[Dot, opIj, opIk, Plus];
Protect[Dot];
generalizing it to the code below
Code: [Select]
Unprotect[Dot];
HoldPattern@Dot[opj : {_?OperatorQ ..}, opk : {_?OperatorQ ..}] := Inner[Dot, opj, opk, Plus];
Protect[Dot];
would fix the problem.

I noticed that opI[].opI[] products evaluates normally even without the above kind of codes included in the section AngularMomentumOperator opI/ Angular momentum vector operator and dot products of SpinOperators notebook.
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