Re: [Open Babel] Anyone using the parallel implementation of MMFF94 forcefield (via OpenMP)

[Noel O'B. <bao...@gm...>]

>>> run two instances of OBForceFieldMMFF94 are being created. I would
>>> like
>>> to understand why is that, because I thought only one was necessary
>>> and
>>> therefore I am confused about this.
>>
>> I don't know. You'd need to run a debugger or something like Valgrind
>> to figure out what part of the code is creating each instance. In
>> this
>> particular code, only one instance should be created.
>>
>
> Yes. That's also what I thought and that's the reason why I asked you.
> I created an static variable in OBForceFieldMMFF94 to count how many
> times the class is being instantiated and I found it was two every time.
> Either when running obminimize or the ctest for mmff94.  I will try the
> debugger and see if I can figure out what is going on.

Is this because of the use of a templated class? There is one version
with <true> and one with <false> or something like this.

- Noel