/// <summary>
/// Generates the forcefield, given the topology.
/// </summary>
/// <param name="parentTopology">The topology to spawn the forcefield into.</param>
/// <param name="properties">Properties of the system.</param>
/// <param name="reporter">Reporter to print output to.</param>
/// <returns></returns>
public IForceField GenerateForceField(InstantiatedTopology parentTopology, SystemProperties properties, IReporter reporter)
{
//TODO do any extra stuff thats needed.
var forcefield = new QMLForceField(modelPath, pythonHome, reporter);
reporter.PrintEmphasized("Successfully initialised QML forcefield.");
return(forcefield);
}
/// <summary>
/// Add this forcefield to the instantiated topology.
/// </summary>
/// <param name="parentTopology">The topology.</param>
/// <param name="residue">The atom group this forcefield is associated with.</param>
/// <param name="context">The spawn context this forcefield is associated with.</param>
public void AddToTopology(InstantiatedTopology parentTopology, IResidue residue, ref SpawnContext context)
{
//TODO generalize this to multiple templates/atom groups.
parentTopology.ForceFieldTerms.Add(this);
}
