Computing interactions in case of atoms' mutations



  • 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.


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