Hi, On top of the recent changes you have made Troels, there are a number of other things which can be done to speed up Andy's model (B14) in relax:
http://svn.gna.org/viewcvs/*checkout*/relax/trunk/lib/dispersion/b14.py?content-type=text%2Fplain 1) The first is int to float conversions. This is not so important, especially for powers where integers are preferable. But the integer '1' appears 5 times in the code, '2' six times, and '4' once (excluding powers). These can all be changed to 1.0, 2.0, or 4.0. 2) The calculation "r20a - r20b" is performed twice. So is "2.0 * tcp". And "sqrt(g1**2 + g2**2)". 3) "1/sqrt(2)" does not need to be calculated for each function call! Maybe before the function define the module variable "g_fact = 1.0 / sqrt(2.0)". Then it is calculated once when imported and then never again. 4) pB, k_AB, and k_BA can be calculated within the target function instead of in lib.dispersion.b14. There are a number of other similar speed ups possible ("4 * k_BA * k_AB", "k_AB - k_BA", you might find others). 5) Replace the function call complex(0, 1.0) with 1.0j. That's it. This will make the B14 model the fastest possible, and should make a significant difference. Regards, Edward P. S. You can probably delete the "Baldwins code" comment. I would also suggest that as Andy wrote the code first, that he should be first in the copyright statement. And finally, the CR72 text in the "Links" section of the module docstring can be deleted as there is no comparison to B14 at those links. _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
