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traitEnergy{// Used in monte-carlo and energy computationfnenergy(&mutself,system:&System) -> f64;}traitForces{// Used in virial computationfnforces(&mutself,system:&System) -> Vec<Vector3D>;}traitEnergetics:Energy + Forces{// Used in energy minimizationfnforces_and_energy(&mutself,system:&System) -> (f64,Vec<Vector3D>){(self.energy(system),self.forces(system))}}
This would allow to:
Have a SimpleEnergetics mode where we do not re-compute periodic boundary conditions when needing both forces and energy;
Add other way of computing energy, like ThreadedEnergetics, VerletLists or GPUEnergetics
The text was updated successfully, but these errors were encountered:
The following traits should be added:
This would allow to:
SimpleEnergetics
mode where we do not re-compute periodic boundary conditions when needing both forces and energy;ThreadedEnergetics
,VerletLists
orGPUEnergetics
The text was updated successfully, but these errors were encountered: