public void SetMolecularInteractionSettings(MolecularInteractionSettings settings)
{
this.interactionSettings = settings;
if (!interactionSettings.HighlightInteracingAtoms)
{
interactionsRenderer.ClearAtomHighlights();
}
if (!interactionSettings.RenderInteractionLines)
{
interactionsRenderer.ClearInteractionLines();
}
}
public void Awake()
{
InteractionScoreText.text = "";
InformationText.text = "";
MonitoringEnabled = false;
ResetPositionsButton.interactable = false;
interactionSettings = MolecularInteractionSettings.Default();
highlightInteractingAtomsToggle.isOn = interactionSettings.HighlightInteracingAtoms;
renderInteractionLinesToggle.isOn = interactionSettings.RenderInteractionLines;
renderAttractiveInteractionsToggle.isOn = interactionSettings.ShowAttractiveInteractions;
renderStableInteractionsToggle.isOn = interactionSettings.ShowStableInteractions;
renderRepulsiveInteractionsToggle.isOn = interactionSettings.ShowRepulsiveInteractions;
}
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);
}
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;
}
// atom highlights are generally re-rendered only when interaction settings have been updated
public void RenderAtomHighlights(MolecularInteractionSettings interactionSettings)
{
List <HighLightedAtom> molecule1Atoms = new List <HighLightedAtom>();
List <HighLightedAtom> molecule2Atoms = new List <HighLightedAtom>();
if (interactions != null)
{
foreach (AtomInteraction interaction in interactions)
{
if (interaction.InteractionColour == null)
{
continue;
}
if ((interaction.InteractionType == InteractionType.Attractive && !interactionSettings.ShowAttractiveInteractions) ||
(interaction.InteractionType == InteractionType.Stable && !interactionSettings.ShowStableInteractions) ||
(interaction.InteractionType == InteractionType.Repulsive && !interactionSettings.ShowRepulsiveInteractions))
{
continue;
}
HighLightedAtom atom1 = new HighLightedAtom();
atom1.Atom = interaction.Atom1;
atom1.HighlightColor = (Color)interaction.InteractionColour;
molecule1Atoms.Add(atom1);
HighLightedAtom atom2 = new HighLightedAtom();
atom2.Atom = interaction.Atom2;
atom2.HighlightColor = (Color)interaction.InteractionColour;
molecule2Atoms.Add(atom2);
}
}
Molecule1.RenderAtomHighlights(molecule1Atoms);
Molecule2.RenderAtomHighlights(molecule2Atoms);
}
private void Awake()
{
interactionSettings = MolecularInteractionSettings.Default();
}
// interaction lines are generally rendered every frame
public void RenderInteractionLines(MolecularInteractionSettings interactionSettings)
{
if (interactions == null || Molecule1 == null || Molecule2 == null)
{
return;
}
HashSet <int> newInteractions = new HashSet <int>();
foreach (AtomInteraction interaction in interactions)
{
if (interaction.InteractionColour == null)
{
continue;
}
if ((interaction.InteractionType == InteractionType.Attractive && !interactionSettings.ShowAttractiveInteractions) ||
(interaction.InteractionType == InteractionType.Stable && !interactionSettings.ShowStableInteractions) ||
(interaction.InteractionType == InteractionType.Repulsive && !interactionSettings.ShowRepulsiveInteractions))
{
continue;
}
int key = interaction.GetHashCode();
LineRenderer lineRenderer = null;
if (interactionLines.ContainsKey(key))
{
lineRenderer = interactionLines[key];
}
else
{
GameObject lineGO = GameObject.Instantiate(interactionLinePrefab);
lineGO.transform.SetParent(interactionLineParent.transform);
lineRenderer = lineGO.GetComponent <LineRenderer>();
interactionLines.Add(key, lineRenderer);
}
Vector3 atom1Position = interaction.Atom1.Position;
atom1Position.z *= -1;
Vector3 atom2Position = interaction.Atom2.Position;
atom2Position.z *= -1;
Vector3[] positions = new Vector3[] {
Molecule1.MoleculeRender.transform.TransformPoint(atom1Position),
Molecule2.MoleculeRender.transform.TransformPoint(atom2Position)
};
lineRenderer.SetPositions(positions);
lineRenderer.startWidth = 0.01f;
lineRenderer.endWidth = 0.01f;
lineRenderer.material.color = (Color)interaction.InteractionColour;
lineRenderer.gameObject.SetActive(true);
newInteractions.Add(key);
}
foreach (KeyValuePair <int, LineRenderer> line in interactionLines)
{
if (!newInteractions.Contains(line.Key))
{
line.Value.gameObject.SetActive(false);
}
}
}
public void UpdateMolecularInteractionSettings(MolecularInteractionSettings settings)
{
moleculeInterations.SetMolecularInteractionSettings(settings);
}
