Re: [ESPResSo-devel] Particle property q

[Ulf Schiller]

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Kai Grass wrote:
> Hi another time, (no, it is not 3:30 at night, don't worry)
> 
> while extending the description for the "part" command in the user
> guide, I noticed, that Espresso doesn't complain if the charge q is set,
> even though ELECTROSTATICS is not compiled in. The command issued is
> simply silently surpressed in set_particle_q() [communication.c].
> Similarly, polymer, salt and counterions allow to specify q in those
> cases. While this shouldn't lead to any problems since Coulomb
> interactions cannot be setup without ELECTROSTATICS, it still feels
> inconsistent to me. At least a warning should be issued in these cases.

You're right, and yes, this can lead to problems since in some of the
blockfile scripts the charge is written to checkpoints by default. At
least I remeber that I experienced something like this a while ago.
Selective compilation is not completely accounted for on the script
level at some places. If you have the time to take care of that, I'd say
go for it...

Cheers,
Ulf

- --
Ulf D. Schiller   *   Room 1.404   *   Phone +49 6131 379-481
Max Planck Institute for Polymer Research
Theory Group
D-55128 Mainz, Germany                   50° 0' N, 008° 16' E
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