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wxProdOp

I don't like following long trails of product operators, with all their sine and cosine terms. A computer can do it and with fewer mistakes, provided the program is bug-free.

So ... here's a program to do all your product operator calculations for you. As the TV commercial says 'it slices .. it dices'. There are lots of capabilities built in to the program. You can select your spin system, one, two, three or even four spins. You can turn on and off a decoupler. You can ignore chemical shift evolution and more.

Here are some screen shots:

The default starting point is two spins, equilibrium magnetisation, Iz

Next is a sequence of pulses and delays on the two-spin system:

Note how each operation is printed in the middle of the arrow so that you can tell exactly what operations have been performed. This particular pulse sequence is a heteronuclear spin echo. The final state expression is quite complex and illustrates the reason for my writing this program. See the next screen shot.

The application of some trigonometric identities and evaluation of trigonometric terms simplifies the final result considerably!

The raison d'etre for wxProdOp is simplification! Long trails of product operator analyses of pulse sequences can produce spin states with many, many terms in them. It is frequently the case that the application of simple trigonometry identities or evaluation of trigonometric terms in the state expression can lead to major simplifications. Other techniques, as well, can greatly simplify the state expression.

wxProdOp is a multiplatform program that currently runs under either Linux or Windows.

Download and Installation

Version 1.7 is now available at Sourceforge.net/projects/wxprodop/. Installation instructions are in the included manual. Windows installation is just to simply click on the install program.

Why Perl? Well, primarily because I've been using it for many years for all sorts of scripting things including cgi stuff for various web pages. I'm used to it. It may not be the ideal language for this sort of thing but then again there's lots and lots of text manipulation in wx ProdOp which is what Perl is good at so maybe Perl was the right choice. I did find the wxPerl documentation a bit obtuse but after whacking away at it for a while it started making a bit of sense.

I'm open to any comments/suggestions/criticisms that you might feel like sending along to me. Please note that the documentation is currently in the help files. There is a short tutorial iin there that should help you get going.

Let me know what you think:brownk@chem4823.usask.ca