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Hi Haydyn-- > I'm currently re-working my dipole coupling cross-validation methods, > and was wondering if I can treat my "total" R-work and "total" R-free as > weighted summations of the individual R-work/free for ea. individual > coupling type? yes, you can do this (and it has been done before). The weights you are using are the number of restraints included in each set. Note that you should also report the individual R factors - because errors will be different in the different experiments. Also note that your combination of rms values assume that the dipolar coupling data has been normalized (to perhaps NH). > are where I have weighted and summed the terms, and I just wanted to see > If you guys think this is ok? To report R-free and R-work in the same > script I found I can't use the 'ALL' class to generate an R-work, as > this then incorporates the classes in the test set too. > > I have not combined my classes into a single working set and a single > test set as I need to scale the force constants for each dipole type > differently. It would be easy to add this functionality to the Python RDC potential term... best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQE/XJm/PK2zrJwS/lYRAnMyAJ0dLGCUwI9tDAeo3LOMiGjG16fulgCdHxRb jRmxjjh4vDKjp0UindYvkKA= =42H8 -----END PGP SIGNATURE-----
