Nov 26, 2018, 3:43 PM
In the function, where you generate permutations, you may try to emit
emit(SBStructuralEvent::ParticlePositionChanged);
I have an app that generates mutations (e.g. some Silicon become Carbon) and I minimize the structrures. However, for efficiency the energy and forces are not recomputed in if the atoms positions do not change, since I have at the begining of UpdateInteractions()
:
if ((*particleSystem)->getNumberOfChangedPositions() == 0) {
return;
}
Is there a way to send a signal in case of mutations to reevaluate forces and energies in that case?
Thanks.
In the function, where you generate permutations, you may try to emit
emit(SBStructuralEvent::ParticlePositionChanged);
It seems it works. Thanks.