private void startInteractions()
{
List <int> moleculeIDs = molecules.GetIDs();
if (moleculeIDs.Count != 2)
{
if (moleculeIDs.Count > 2)
{
console.ShowError("Can't monitor molecule interactions. Only two molecules can to be loaded");
}
else
{
console.ShowError("Can't monitor molecule interactions. At least two molecules need to be loaded");
}
return;
}
MoleculeRenderSettings molecule1Settings = molecules.Get(moleculeIDs[0]).RenderSettings;
MoleculeRenderSettings molecule2Settings = molecules.Get(moleculeIDs[1]).RenderSettings;
if (molecules.Get(moleculeIDs[0]).HasTrajectory || molecules.Get(moleculeIDs[1]).HasTrajectory)
{
MoleculeEvents.RaiseInteractionsMessage("Can't monitor interactions. Monitored molecules cannot have trajectories loaded.", true);
return;
}
MonitoringEnabled = true;
StartStopButtonText.text = "Stop Monitoring Interactions";
UserInterfaceEvents.RaiseStartMonitoringMoleculeInteractions(moleculeIDs[0], moleculeIDs[1], interactionSettings, molecule1Settings, molecule2Settings);
ResetPositionsButton.interactable = true;
}
public void StartMonitoringInteractions(int molecule1ID, int molecule2ID, MolecularInteractionSettings interactionSettings, MoleculeRenderSettings molecule1Settings, MoleculeRenderSettings molecule2Settings)
{
if (!molecules.ContainsKey(molecule1ID))
{
MoleculeEvents.RaiseInteractionsMessage("Can't monitor interactions. Molecule " + molecule1ID + " not found", true);
return;
}
if (!molecules.ContainsKey(molecule2ID))
{
MoleculeEvents.RaiseInteractionsMessage("Can't monitor interactions. Molecule " + molecule2ID + " not found", true);
return;
}
moleculeInterations.StartMonitoring(molecules[molecule1ID], molecules[molecule2ID], interactionSettings, molecule1Settings, molecule2Settings);
}
// This method return whether default sigma and epsilson values are used in the interaction energy caluclations
private void reportSigmaEpsilonValueDefaults(Molecule molecule1, Molecule molecule2)
{
foreach (Atom atom in molecule1.PrimaryStructure.Atoms())
{
if (InteractionForces.GetAtomSigmaEpsilonNanometres(atom).IsDefault)
{
MoleculeEvents.RaiseInteractionsMessage("Sigma epsilon values for " + atom.Element + " atom not found. Using default values", true);
return;
}
}
foreach (Atom atom in molecule2.PrimaryStructure.Atoms())
{
if (InteractionForces.GetAtomSigmaEpsilonNanometres(atom).IsDefault)
{
MoleculeEvents.RaiseInteractionsMessage("Sigma epsilon values for " + atom.Element + " atom not found. Using default values", true);
return;
}
}
}
public void StartMonitoring(Molecule molecule1, Molecule molecule2, MolecularInteractionSettings interactionSettings, MoleculeRenderSettings molecule1Settings, MoleculeRenderSettings molecule2Settings)
{
UnityEngine.Debug.Log("Start monitoring " + Time.time);
if (molecule1 == null)
{
MoleculeEvents.RaiseInteractionsMessage("Can't monitor interactions. First molecule is null.", true);
return;
}
if (molecule2 == null)
{
MoleculeEvents.RaiseInteractionsMessage("Can't monitor interactions. Second molecule is null.", true);
return;
}
if (molecule1.PrimaryStructureTrajectory != null || molecule2.PrimaryStructureTrajectory != null)
{
MoleculeEvents.RaiseInteractionsMessage("Can't monitor interactions. Monitored molecules cannot have trajectories loaded.", true);
return;
}
this.Molecule1 = molecule1;
this.Molecule2 = molecule2;
this.interactionSettings = interactionSettings;
SetMolecule1RenderSettings(molecule1Settings);
SetMolecule2RenderSettings(molecule2Settings);
interactionsRenderer.Molecule1 = molecule1;
interactionsRenderer.Molecule2 = molecule2;
reportSigmaEpsilonValueDefaults(molecule1, molecule2);
Active = true;
}
