Get the atom xyz file coordinates

Laëtitia

Hello,

When a xyz is imported, are the coordinates of the atoms saved somewhere? I don't find the proper element in SBAtom, getX is not the one...

Thanks

Laëtitia

DmitriyMarin

Dear @Laëtitia ,

Yes, they are saved as well as other properties of an atom and you can access them as follows (see e.g. documentation on SBMStructuralModelNodeParticle class - a parent class to the SBAtom class):

SBAtom* atom = new SBAtom(element, SBQuantity::angstrom(x), SBQuantity::angstrom(y), SBQuantity::angstrom(z));
SBQuantity::length x = atom->getX();
SBPosition3 pos = atom->getPosition();

Laëtitia

Tnaks for your answer.

I indeed used the getX, getY, getZ functions but somehow I have completly different value that in my xyz. I'll dig in ASAP.

DmitriyMarin

If they differ by some order of magnitude, then it might be due to use of different quantities. e.g. SBQuantity::length (which is SBQuantity::picometer) or SBQuantity::angstrom.

Laëtitia

oh you're right there is a 100 coefficient, it's giving me the coordinate in pm. Didn't think about that.
thank you very much.