[gmx-developers] tpbconv

[David van der Spoel]

On Wed, 2002-12-11 at 10:04, K.A. Feenstra wrote:
> Berk Hess wrote:
> > 
> > But should we implement some check on the size of the coordinates and/or
> > velocities in trajectories? This could be done in gmxcheck. Although I
> > don't know if the results of comparisions with nan's are defined uniquely.
> > Such a check might be so slow that we do not want to do it by default
> > in tpbconv or grompp.
> 
> You could do it by default only on the selected frame in tpbconv, just
> before it gets inserted into the new .tpr file. That would probably be
> acceptable in added time, and you'd really want tpbconv to be quite
> error-resistant. An additional minute or so wouldn't be a problem,
> it is more important to know that you can *always* trust the new .tpr!
> 
Apparently there are functions like is_nan(x) etc. in the std library.
This would facilitate checking ofcourse.


> 
> -- 
> Groetjes,
> 
> Anton
>   ________ ___________________________________________________________
> |        | Anton Feenstra                                            |
> | .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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