[gmx-users] Again: Non-integer charges in tpr-files

[K.A. Feenstra]

Erik Lindahl wrote:
> 
> >     *qt  += n*atoms->atom[i].q;
> >
> > qt is *double, but t_atom.q is a float. Is the increment then done in
> > double or single precision? Or is that not defined?
> 
> Double according to ANSI C. All intermediary results in C are double,
> even if _all_ operands are float (although you can sometimes override
> the standard with compiler flags).

OK. We're out of luck on this, then...


-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
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