private void GetPositions(IAtomicSystem system, ref float[] positions)
{
for (int i = 0; i < system.NumberOfParticles; i++)
{
for (int j = 0; j < 3; j++)
{
positions[i * 3 + j] = system.Particles.Position[i][j] * Units.AngstromsPerNm;
}
}
}
private void InitialiseFields(IAtomicSystem system)
{
if (positions1d == null)
{
positions1d = new float[system.NumberOfParticles * 3];
}
if (atomElements == null)
{
atomElements = new int[system.NumberOfParticles];
for (int i = 0; i < system.NumberOfParticles; i++)
{
atomElements[i] = (int)system.Topology.Elements[i];
}
}
}
/// <inheritdoc />
public float CalculateForceField(IAtomicSystem system, List <Vector3> forces)
{
InitialiseFields(system);
GetPositions(system, ref positions1d);
float energy;
using (Py.GIL())
{
dynamic result = QmlPredict.calculate(atomElements, positions1d);
energy = result[0] * kJMolPerHartree;
dynamic pyForces = result[1];
CopyForces(pyForces, forces);
dynamic result2 = QmlPredict.calculate(atomElements, positions1d);
}
Console.WriteLine($"Energy: {energy}");
return(energy);
}