[Xplor-nih] Questions about tensor calculation and C++ vs Fortran code

[Charles at schwieters.org]

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1


Hello Jie-rong--

> 
> The legacy Xplor "TENSOr" updates the tensor every time step from a current
> structure and measured RDCs during calculation, and it is written in Fortran.
> Is that right?
> 

effectively it does this. It is also slow. The authors suggested that
increased calculation time bby a factor of four.

> Is there the same function in RDCpot or others?
> 

no. We have found that it is not necessary, and undesirable in general,
as the usual case of fixing Da and Rh are not possible.

> If I want to have the steric alignment tensor from its structure at every
> timestep, similar as TENSOr, during simulated annealing, any suggestions? 
> Write this function into the Fortran code or C++ code then recompile?  Where I
> can add this function?  Thanks a lot!!
> 

In principle, such functionality could be built in to the C++ code. I'm
not particuarly excited about doing it, as I don't see the need. Maybe
you could provide a motivation?

best regards--
Charles
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.6 (GNU/Linux)
Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/>

iD8DBQFIWZY0PK2zrJwS/lYRAgU7AJ0cDOZCF7kwOirXsYgrSSTJJTARNgCdEldx
jZggK7Mskaa9qOmMrb3UM9w=
=kBqd
-----END PGP SIGNATURE-----