Re: [OpenBabel-Devel] forcefield classes

[Tim V. <tim...@gm...>]

On 2/20/07, Chris Morley <c.m...@ga...> wrote:
>
> forcefield.cpp will not compile for me. Declaring arrays with a
> non-constant dimension seeems to be at the root of the difficulty. It
> may be that g++ can somehow manage to do this but I don't think it's
> standard. I realise that forcefield is work in progress, but I mention
> this bug because correcting it may involve a significant change to
> program structure. (Would std::vector be safer?)
>
> Chris
>
> ..\..\src\forcefield.cpp(401) : error C2057: expected constant expression
> ..\..\src\forcefield.cpp(401) : error C2466: cannot allocate an array of
> constant size 0
> ..\..\src\forcefield.cpp(401) : error C2133: 'rotorKey' : unknown size
> ..\..\src\forcefield.cpp(425) : error C2057: expected constant expression
> ..\..\src\forcefield.cpp(425) : error C2466: cannot allocate an array of
> constant size 0
> ..\..\src\forcefield.cpp(425) : error C2133: 'energies' : unknown size
> ..\..\src\forcefield.cpp(1349) : error C3861: 'isnan': identifier not
> found
> .


Line 401 was taken from the documentation api so I expected it to work. But
std::vector may indeed be more portable...

isnan() is included in the C99 standard as far I know. If this is
unavailable

#define *isnan*(x) ((x) != (x))

would do the trick.

Tim

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