// Exports inetaction results as an info class. Used to report interactions data in the UI
private void outputInteractionResults(List <AtomInteraction> interactions)
{
MolecularInteractionsInformation info = new MolecularInteractionsInformation();
foreach (AtomInteraction interaction in interactions)
{
if (interaction.InteractionType != null)
{
if (interaction.LennardJonesPotential != null && interaction.LennardJonesPotential != 0)
{
info.SummedInteractionEnergy += (double)interaction.LennardJonesPotential;
info.SummedLennardJonesEnergy += (double)interaction.LennardJonesPotential;
if ((double)interaction.LennardJonesPotential >= 0)
{
info.SummedRepulsionForce += (double)interaction.LennardJonesPotential;
info.SummedLennardJonesRepulsionEnergy += (double)interaction.LennardJonesPotential;
}
else
{
info.SummedAttractionForce += (double)interaction.LennardJonesPotential;
info.SummedLennardJonesAttractionEnergy += (double)interaction.LennardJonesPotential;
}
}
if (interaction.ElectrostaticEnergy != null && interaction.ElectrostaticEnergy != 0)
{
info.SummedInteractionEnergy += (double)interaction.ElectrostaticEnergy;
info.SummedElectrostaticForce += (double)interaction.ElectrostaticEnergy;
if ((double)interaction.ElectrostaticEnergy >= 0)
{
//info.SummedRepulsionForce += (double)interaction.ElectrostaticForce;
info.SummedElectrostaticRepulsionForce += (double)interaction.ElectrostaticEnergy;
}
else
{
//info.SummedAttractionForce += (double)interaction.ElectrostaticForce;
info.SummedElectrostaticAttractionForce += (double)interaction.ElectrostaticEnergy;
}
}
info.TotalInteractions++;
if (interaction.InteractionType == InteractionType.Attractive)
{
info.TotalAttractiveInteractions++;
}
else if (interaction.InteractionType == InteractionType.Stable)
{
info.TotalStableInteractions++;
}
else
{
info.TotalRepulsiveInteractions++;
}
}
}
MoleculeEvents.RaiseInteractionsInformation(info);
}
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;
}
}
}
private IEnumerator calculateBonds()
{
MoleculeEvents.RaiseShowMessage("Calculating bonds. Please wait", false);
yield return(null);
Stopwatch watch = new Stopwatch();
watch.Start();
Thread thread = new Thread(() => {
bonds = primaryStructure.GenerateBonds(Settings.NumberOfProcessorCores);
});
thread.Start();
while (thread.IsAlive)
{
yield return(null);
}
watch.Stop();
MoleculeEvents.RaiseShowMessage("Bonds calculated [" + watch.ElapsedMilliseconds + "ms]", false);
}
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;
}
private int loadTrajectoryAtomCount(string trajectoryFile)
{
int count = 0;
try {
if (trajectoryFile.EndsWith(".xtc"))
{
count = XTCTrajectoryParser.GetAtomCount(trajectoryFile);
}
else if (trajectoryFile.EndsWith(".dcd"))
{
count = DCDTrajectoryParser.GetAtomCount(trajectoryFile);
}
else if (trajectoryFile.EndsWith(".gro"))
{
count = GROTrajectoryParser.GetAtomCount(trajectoryFile);
}
}
catch (FileParseException ex) {
MoleculeEvents.RaiseShowMessage("Error Loading Trajectory File: " + ex.Message, true);
}
return(count);
}
private IEnumerator createModelAtomsByElement(MoleculeRenderSettings renderSettings, PrimaryStructureFrame frame, int meshQuality)
{
Quaternion atomOrientation = Quaternion.Euler(45, 45, 45);
// generate combined meshes (i.e single GameObject) for atoms with same element/colour
Dictionary <Color, List <Matrix4x4> > mergeTransforms = new Dictionary <Color, List <Matrix4x4> >();
Dictionary <int, Atom> atoms = primaryStructure.GetAtoms(renderSettings.ShowStandardResidues, renderSettings.ShowNonStandardResidues, renderSettings.EnabledElements, renderSettings.EnabledResidueNames, renderSettings.EnabledResidueIDs);
foreach (KeyValuePair <int, Atom> item in atoms)
{
Atom atom = item.Value;
Vector3 position;
// if no frame use the base structure coordinates.
if (frame == null)
{
position = new Vector3(atom.Position.x, atom.Position.y, atom.Position.z);
}
else
{
if (atom.Index >= frame.AtomCount)
{
MoleculeEvents.RaiseShowMessage("Atoms not found in frame record. Aborting frame render.", true);
yield break;
}
position = new Vector3(frame.Coords[atom.Index * 3], frame.Coords[(atom.Index * 3) + 1], frame.Coords[(atom.Index * 3) + 2]);
}
// flip coord system for Unity
position.z *= -1;
Color32?customColour = null;
MolecularRepresentation?customRepresentation = null;
if (renderSettings.CustomResidueRenderSettings != null && renderSettings.CustomResidueRenderSettings.ContainsKey(atom.ResidueID))
{
ResidueRenderSettings residueSettings = renderSettings.CustomResidueRenderSettings[atom.ResidueID];
if (residueSettings != null)
{
// use the atom specific settings if available.
if (residueSettings.AtomSettings.ContainsKey(atom.Name))
{
AtomRenderSettings atomSettings = residueSettings.AtomSettings[atom.Name];
if (atomSettings.CustomColour)
{
customColour = atomSettings.AtomColour;
}
if (atomSettings.Representation != MolecularRepresentation.None)
{
customRepresentation = atomSettings.Representation;
}
}
// if we didn't get from atom specific settings then get from residue settings
if (customColour == null && residueSettings.ColourAtoms)
{
customColour = residueSettings.ResidueColour;
}
if (customRepresentation == null)
{
if (residueSettings.AtomRepresentation != MolecularRepresentation.None)
{
customRepresentation = residueSettings.AtomRepresentation;
}
}
}
}
Color32 atomColour = Color.white;
if (customColour != null)
{
atomColour = (Color)customColour;
}
else
{
if (!MolecularConstants.CPKColors.TryGetValue(atom.Element.ToString(), out atomColour))
{
MolecularConstants.CPKColors.TryGetValue("Other", out atomColour);
}
}
float atomDiameter = getAtomRadius(atom, renderSettings, customRepresentation) * 2;
Vector3 scale = new Vector3(atomDiameter, atomDiameter, atomDiameter);
Matrix4x4 atomTransform = Matrix4x4.TRS(position, atomOrientation, scale);
if (!mergeTransforms.ContainsKey(atomColour))
{
mergeTransforms.Add(atomColour, new List <Matrix4x4>());
}
mergeTransforms[atomColour].Add(atomTransform);
}
// create the meshes by colour
GameObject prefab = AtomPrefabs[meshQuality];
GameObject parent = new GameObject("CombinedMeshParent");
parent.SetActive(false);
foreach (KeyValuePair <Color, List <Matrix4x4> > item in mergeTransforms)
{
yield return(StartCoroutine(meshBuilder.CombinedMesh(prefab, item.Value.ToArray(), item.Key, parent)));
}
parent.transform.SetParent(AtomParent.transform, false);
yield break;
}
public IEnumerator Render(int meshQuality)
{
// if currently rendering, then store render request
if (rendering)
{
awaitingMeshQuality = meshQuality;
awaitingRender = true;
yield break;
}
rendering = true;
System.Diagnostics.Stopwatch watch = new System.Diagnostics.Stopwatch();
watch.Start();
// primary structure render
PrimaryStructureFrame frame = null;
if (PrimaryStructureTrajectory != null && frameNumber != null)
{
frame = PrimaryStructureTrajectory.GetFrame((int)frameNumber);
}
// We use a clone of the render settings so any settings updates dont interfere with the builds
MoleculeRenderSettings renderSettingsClone = renderSettings.Clone();
yield return(StartCoroutine(primaryStructureRenderer.RenderStructure(renderSettingsClone, frame, meshQuality)));
// secondary structure render
SecondaryStructure secondaryStructureToBuild = null;
if (secondaryStructureTrajectory != null && frameNumber != null && buildSecondaryStructureTrajectory)
{
string loadException = null;
Thread thread = new Thread(() => {
try {
secondaryStructureToBuild = secondaryStructureTrajectory.GetStructure((int)frameNumber);
}
catch (FileParseException ex) {
loadException = ex.Message;
}
});
thread.Start();
while (thread.IsAlive)
{
yield return(null);
}
if (loadException != null)
{
MoleculeEvents.RaiseShowMessage(loadException + " - Aborting trajectory secondary structure builds.", true);
buildSecondaryStructureTrajectory = false;
}
}
else
{
secondaryStructureToBuild = secondaryStructure;
}
yield return(StartCoroutine(secondaryStructureRenderer.RenderStructure(renderSettingsClone, frame, secondaryStructureToBuild)));
primaryStructureRenderer.ShowStructure();
secondaryStructureRenderer.ShowStructure();
// simulation box render
if (renderSettingsClone.ShowSimulationBox)
{
moleculeBox.gameObject.SetActive(true);
BoundingBox box = boundingBox;
if (renderSettingsClone.CalculateBoxEveryFrame && frame != null)
{
box = new BoundingBox(frame, true);
}
moleculeBox.Build(box);
}
else
{
moleculeBox.gameObject.SetActive(false);
}
//Cleanup.ForeceGC();
rendering = false;
watch.Stop();
if (Settings.DebugMessages)
{
//console.BannerBuildTime = watch.ElapsedMilliseconds.ToString();
}
//UnityEngine.Debug.Log("Ending model build. Elapsed time [" + watch.ElapsedMilliseconds.ToString() + "]");
yield break;
}
// Loads and renders a molecule using a structure file path and render settings
public IEnumerator LoadMoleculeStructure(int moleculeID, string filePath, MoleculeRenderSettings settings)
{
if (molecules.ContainsKey(moleculeID))
{
MoleculeEvents.RaiseShowMessage("Error Loading Molecule: already loaded", true);
MoleculeEvents.RaiseOnMoleculeLoadFailed(moleculeID);
yield break;
}
if (loadingStructure)
{
MoleculeEvents.RaiseShowMessage("Can't Load Molecule: another molecule currently loading", true);
MoleculeEvents.RaiseOnMoleculeLoadFailed(moleculeID);
yield break;
}
var watch = System.Diagnostics.Stopwatch.StartNew();
MoleculeEvents.RaiseShowMessage("Loading Structure File: " + filePath, false);
loadingStructure = true;
int oldAtomMeshQuality = generalSettings.MeshQuality;
Debug.Log("Loading structure");
PrimaryStructure primaryStructure = null;
string loadException = null;
Thread thread = new Thread(() => {
try {
if (filePath.EndsWith(".gro"))
{
primaryStructure = GROStructureParser.GetStructure(filePath);
}
else if (filePath.EndsWith(".xyz"))
{
primaryStructure = XYZStructureParser.GetStructure(filePath);
}
else if (filePath.EndsWith(".pdb"))
{
primaryStructure = PDBStructureParser.GetPrimaryStructure(filePath);
}
}
catch (FileParseException ex) {
loadException = ex.Message;
}
});
thread.Start();
while (thread.IsAlive)
{
yield return(null);
}
Debug.Log("Finished Loading structure");
if (loadException != null)
{
Debug.Log("Error Loading Structure File: " + loadException);
MoleculeEvents.RaiseShowMessage("Error Loading Structure File: " + loadException, true);
MoleculeEvents.RaiseOnMoleculeLoadFailed(moleculeID);
loadingStructure = false;
yield break;
}
watch.Stop();
MoleculeEvents.RaiseShowMessage("Structure File Load Complete [" + watch.ElapsedMilliseconds + "ms]", false);
yield return(null);
if (primaryStructure != null)
{
GameObject moleculeGO = GameObject.Instantiate(MoleculePrefab);
moleculeGO.transform.parent = this.transform;
moleculeGO.SetActive(true);
Molecule molecule = moleculeGO.GetComponent <Molecule>();
molecule.Initialise(moleculeID, primaryStructure, settings);
molecule.AutoRotateSpeed = generalSettings.AutoRotateSpeed;
molecule.SetInputSensitivity(generalSettings.MoleculeInputSensitivity);
molecule.SetSpaceNavigatorControlEnabled(generalSettings.SpaceNavigatorMoleculeControlEnabled);
molecules.Add(moleculeID, molecule);
// check to see if the meshQuality needs to change given the new primary structure
updateMeshQuality();
molecule.SetRenderSettings(settings);
yield return(StartCoroutine(molecule.Render(generalSettings.MeshQuality)));
MoleculeEvents.RaiseMoleculeLoaded(moleculeID, Path.GetFileName(filePath), primaryStructure);
}
if (oldAtomMeshQuality != generalSettings.MeshQuality)
{
reRenderMolecules();
}
SaveCurrentMoleculeTransformAsDefault(moleculeID);
loadingStructure = false;
}
// Loads a molecule trajectory. Will only work if molecule is already loaded
public IEnumerator LoadMoleculeTrajectory(int moleculeID, string filePath)
{
if (!molecules.ContainsKey(moleculeID))
{
MoleculeEvents.RaiseShowMessage("Can't load molecule trajectory. No molecule found.", true);
yield break;
}
if (loadingTrajectory)
{
MoleculeEvents.RaiseShowMessage("Can't Load Trajectory: another trajectory currently loading", true);
yield break;
}
PrimaryStructure primaryStructure = molecules[moleculeID].PrimaryStructure;
int atomCount = loadTrajectoryAtomCount(filePath);
if (atomCount != primaryStructure.AtomCount())
{
MoleculeEvents.RaiseShowMessage("Trajectory atom count [" + atomCount + " doesn't match loaded structure atom count [" + primaryStructure.AtomCount() + "]", true);
yield break;
}
MoleculeEvents.RaiseShowMessage("Loading trajectory. Please wait", false);
loadingTrajectory = true;
PrimaryStructureTrajectory trajectory = null;
string loadException = null;
Thread thread = new Thread(() => {
try {
int startFrame = 0;
int frameFrequency = 1;
int frameCount = Settings.MaxTrajectoryFrames;
if (filePath.EndsWith(".xtc"))
{
trajectory = XTCTrajectoryParser.GetTrajectory(filePath, startFrame, frameCount, frameFrequency);
}
else if (filePath.EndsWith(".dcd"))
{
trajectory = DCDTrajectoryParser.GetTrajectory(filePath, startFrame, frameCount, frameFrequency);
}
else if (filePath.EndsWith(".gro"))
{
trajectory = GROTrajectoryParser.GetTrajectory(filePath, startFrame, frameCount, frameFrequency);
}
}
catch (FileParseException ex) {
loadException = ex.Message;
}
});
thread.Start();
while (thread.IsAlive)
{
yield return(null);
}
if (loadException != null)
{
MoleculeEvents.RaiseShowMessage("Error Loading Trajectory File: " + loadException, true);
loadingTrajectory = false;
yield break;
}
if (trajectory != null)
{
molecules[moleculeID].SetTrajectory(trajectory);
MoleculeEvents.RaiseTrajectoryLoaded(moleculeID, filePath, trajectory.FrameCount());
}
loadingTrajectory = false;
}
