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;
}
private float getAtomRadius(Atom atom, MoleculeRenderSettings settings, MolecularRepresentation?customRepresentation)
{
MolecularRepresentation atomRepresentation;
if (customRepresentation != null && customRepresentation != MolecularRepresentation.None)
{
atomRepresentation = (MolecularRepresentation)customRepresentation;
}
else
{
atomRepresentation = settings.Representation;
}
float atomRadius;
if (atomRepresentation == MolecularRepresentation.VDW)
{
atomRadius = atom.VDWRadius;
}
else // default to CPK
{
atomRadius = atom.AtomicRadius / 2f;
}
return(atomRadius * settings.AtomScale);
}
private IEnumerator createSecondaryStructure(MoleculeRenderSettings settings, PrimaryStructureFrame frame, SecondaryStructure secondaryStructure)
{
for (int i = 0; i < primaryStructure.Chains().Count; i++)
{
Chain chain = primaryStructure.Chains()[i];
if (chain.ResidueType != StandardResidue.AminoAcid)
{
// UnityEngine.Debug.Log("Skipping secondary strucure. Non protein structures not currently supported.");
continue;
}
if (chain.MainChainResidues.Count < 2)
{
// UnityEngine.Debug.Log("Skipping secondary strucure. Protein structure doesn't have enough residues for mesh.");
continue;
}
Mesh structureMesh = BuildStructureMesh(settings, chain, frame, secondaryStructure);
GameObject structure = (GameObject)Instantiate(SecondaryStructurePrefab);
structure.GetComponent <MeshFilter>().sharedMesh = structureMesh;
structure.SetActive(false);
structure.transform.SetParent(StructureParent.transform, false);
yield return(null);
}
}
public void Initialise(string residueName, MoleculeRenderSettings settings, PrimaryStructure primaryStructure, SaveCustomResidueSettingsDelegate saveCustomResidueSettings, ResidueRenderSettingsUpdated settingsUpdatedCallback, ClosedResidueSettingsPanel onClose)
{
this.residueName = residueName;
this.moleculeRenderSettings = settings;
this.primaryStructure = primaryStructure;
this.saveCustomResidueSettings = saveCustomResidueSettings;
this.settingsUpdatedCallback = settingsUpdatedCallback;
this.onClose = onClose;
ResidueNameInformationText.text = "Showing residue IDs for " + residueName;
residueIDs = primaryStructure.GetResidueIDs(new List <String>()
{
residueName
}).ToList();
residueIDs.Sort();
renderResidueIDButtons();
allResiduesEnabled = true;
foreach (int residueID in residueIDs)
{
if (!moleculeRenderSettings.EnabledResidueIDs.Contains(residueID))
{
allResiduesEnabled = false;
break;
}
}
updateToggleResidueButtonText();
residueIDsPanel.SetActive(true);
}
public void Initialise(MoleculeRenderSettings moleculeRenderSettings, ResidueRenderSettingsUpdated settingsUpdatedCallback, UpdatedResidueIDsDelegate residueIDsUpdated, OpenUpdateAllResiduesPanel openUpdateAllPanel, ClosedResidueSettingsPanel onClose)
{
this.moleculeRenderSettings = moleculeRenderSettings;
this.settingsUpdatedCallback = settingsUpdatedCallback;
this.residueIDsUpdated = residueIDsUpdated;
this.openUpdateAllPanel = openUpdateAllPanel;
this.onClose = onClose;
updateToggleResidueButtonText();
residueUpdateRangePanel.SetActive(true);
}
private void loadRenderSettings(int moleculeID, MoleculeRenderSettings settings)
{
MoleculeSettings molecule = molecules.Get(moleculeID);
if (molecule == null)
{
return;
}
molecule.RenderSettings = (MoleculeRenderSettings)settings;
UserInterfaceEvents.RaiseMoleculeRenderSettingsUpdated(molecule.ID, molecule.RenderSettings, molecule.CurrentTrajectoryFrameNumber);
}
private void showResidueNamesPanel(MoleculeRenderSettings renderSettings, PrimaryStructure primaryStructure)
{
residueNamesPanel.Initialise(renderSettings, primaryStructure, updateMoleculeRender);
if (primaryStructure.ResidueNames == null || primaryStructure.ResidueNames.Count == 0 ||
primaryStructure.ResidueIDs == null || primaryStructure.ResidueIDs.Count == 0)
{
residueNamesPanelGO.gameObject.SetActive(false);
}
else
{
residueNamesPanelGO.gameObject.SetActive(true);
}
}
public void SetMolecule2RenderSettings(MoleculeRenderSettings molecule2Settings)
{
UnityEngine.Debug.Log("Molecule2Interaction Settings " + molecule2Settings);
if (!molecule2Settings.ShowPrimaryStructure)
{
this.molecule2RenderedAtoms = new List <Atom>();
UnityEngine.Debug.Log("Interactions calc. Molecule2 Atom empty list");
}
else
{
this.molecule2RenderedAtoms = Molecule2.PrimaryStructure.GetAtoms(molecule2Settings.ShowStandardResidues, molecule2Settings.ShowNonStandardResidues, molecule2Settings.EnabledElements, molecule2Settings.EnabledResidueNames, molecule2Settings.EnabledResidueIDs).Values.ToList();
UnityEngine.Debug.Log(Time.time + " Interactions calc. Molecule2 Atom count: " + this.molecule2RenderedAtoms.Count);
}
}
public MoleculeSettings(int moleculeID, string filePath)
{
ID = moleculeID;
FilePath = filePath;
Loaded = false;
Hidden = false;
PendingRerender = false;
Name = "";
Description = "";
AtomCount = 0;
ResidueCount = 0;
HasTrajectory = false;
TrajectoryFilePath = "";
TrajectoryFrameCount = 0;
CurrentTrajectoryFrameNumber = null;
RenderSettings = MoleculeRenderSettings.Default();
}
public MoleculeRenderSettings Clone()
{
MoleculeRenderSettings renderSettings = new MoleculeRenderSettings();
renderSettings.ShowPrimaryStructure = this.ShowPrimaryStructure;
renderSettings.ShowBonds = this.ShowBonds;
renderSettings.ShowAtoms = this.ShowAtoms;
renderSettings.ShowStandardResidues = this.ShowStandardResidues;
renderSettings.ShowNonStandardResidues = this.ShowNonStandardResidues;
renderSettings.ShowMainChains = this.ShowMainChains;
renderSettings.Representation = this.Representation;
renderSettings.AtomScale = this.AtomScale;
renderSettings.BondScale = this.BondScale;
renderSettings.ShowSecondaryStructure = this.ShowSecondaryStructure;
renderSettings.ShowHelices = this.ShowHelices;
renderSettings.ShowSheets = this.ShowSheets;
renderSettings.ShowTurns = this.ShowTurns;
renderSettings.SmoothNodes = this.SmoothNodes;
renderSettings.ShowSimulationBox = this.ShowSimulationBox;
renderSettings.CalculateBoxEveryFrame = this.CalculateBoxEveryFrame;
renderSettings.EnabledElements = this.EnabledElements == null ? null : new HashSet <string>(this.EnabledElements);
renderSettings.EnabledResidueNames = this.EnabledResidueNames == null ? null : new HashSet <string>(this.EnabledResidueNames);
renderSettings.CustomResidueNames = this.CustomResidueNames == null ? null : new HashSet <string>(this.CustomResidueNames);
renderSettings.EnabledResidueIDs = this.EnabledResidueIDs == null ? null : new HashSet <int>(this.EnabledResidueIDs);
if (this.CustomResidueRenderSettings == null)
{
renderSettings.CustomResidueRenderSettings = null;
}
else
{
renderSettings.CustomResidueRenderSettings = new Dictionary <int, ResidueRenderSettings>();
foreach (KeyValuePair <int, ResidueRenderSettings> item in this.CustomResidueRenderSettings)
{
renderSettings.CustomResidueRenderSettings.Add(item.Key, item.Value.Clone());
}
}
return(renderSettings);
}
public void Initialise(MoleculeRenderSettings moleculeRenderSettings, PrimaryStructure primaryStructure, ResidueRenderSettingsUpdated settingsUpdatedCallback)
{
this.moleculeRenderSettings = moleculeRenderSettings;
this.primaryStructure = primaryStructure;
this.settingsUpdatedCallback = settingsUpdatedCallback;
residueNames = primaryStructure.ResidueNames.ToList();
residueNames.Sort();
renderResidueNameButtons();
allResiduesEnabled = false;
if (this.moleculeRenderSettings.EnabledResidueNames != null && residueNameButtons.Count == this.moleculeRenderSettings.EnabledResidueNames.Count)
{
allResiduesEnabled = true;
}
updateToggleResidueButtonText();
residueNamesPanel.SetActive(true);
}
public void UpdateMoleculeRenderSettings(int moleculeID, MoleculeRenderSettings settings, int?frameNumber = null)
{
if (molecules.ContainsKey(moleculeID))
{
molecules[moleculeID].SetRenderSettings(settings);
molecules[moleculeID].SetFrameNumber(frameNumber);
StartCoroutine(molecules[moleculeID].Render(generalSettings.MeshQuality));
}
if (moleculeInterations.Active)
{
if (moleculeInterations.Molecule1.ID == moleculeID)
{
moleculeInterations.SetMolecule1RenderSettings(settings);
}
else if (moleculeInterations.Molecule2.ID == moleculeID)
{
moleculeInterations.SetMolecule2RenderSettings(settings);
}
}
}
// RenderStructure and ShowStructure are separate to allow the primary and secondary structures to be prerendered and then
// both turned on at the same time. Without this, the show of the structures is staggered and shows some level of flickering
public IEnumerator RenderStructure(MoleculeRenderSettings settings, PrimaryStructureFrame frame, int meshQuality)
{
Stopwatch watch = new Stopwatch();
watch.Start();
storeExistingStructure();
// create the new model objects
if (settings.ShowPrimaryStructure)
{
if (settings.ShowAtoms)
{
yield return(StartCoroutine(createModelAtomsByElement(settings, frame, meshQuality)));
}
if (settings.Representation != MolecularRepresentation.VDW && settings.ShowBonds)
{
if (bonds == null)
{
yield return(StartCoroutine(calculateBonds()));
}
if (bonds != null && bonds.Count > 0)
{
yield return(StartCoroutine(createModelBonds(settings, frame, meshQuality)));
}
}
if (settings.ShowMainChains)
{
yield return(StartCoroutine(createMainChains(frame)));
}
}
watch.Stop();
//if (Settings.DebugMessages)
// console.BannerBuildTime = watch.ElapsedMilliseconds.ToString();
}
// RenderStructure and ShowStructure are separate to allow the primary and secondary structures to be prerendered and then
// both turned on at the same time. Without this, the show of the structures is staggered and shows some level of flickering
public IEnumerator RenderStructure(MoleculeRenderSettings settings, PrimaryStructureFrame frame, SecondaryStructure secondaryStructure)
{
if (!initialised)
{
yield break;
}
System.Diagnostics.Stopwatch watch = new System.Diagnostics.Stopwatch();
watch.Start();
yield return(null);
storeExistingStructure();
// create mesh
if (secondaryStructure != null && settings.ShowSecondaryStructure)
{
yield return(StartCoroutine(createSecondaryStructure(settings, frame, secondaryStructure)));
}
watch.Stop();
}
public void Initialise(int id, PrimaryStructure primaryStructure, MoleculeRenderSettings renderSettings)
{
if (primaryStructure == null)
{
return;
}
this.ID = id;
this.PrimaryStructure = primaryStructure;
this.renderSettings = renderSettings;
this.frameNumber = null;
try {
secondaryStructure = SecondaryStructure.CreateFromPrimaryStructure(primaryStructure, Settings.StrideExecutablePath, Settings.TmpFilePath);
}
catch (Exception ex) {
Debug.Log("Error Parsing Secondary Structure from Structure File: " + ex.Message);
buildSecondaryStructureTrajectory = false;
}
moleculeBox.gameObject.SetActive(renderSettings.ShowSimulationBox);
boundingBox = new BoundingBox(primaryStructure, true);
moleculeRender.transform.position = new Vector3(-1 * boundingBox.Centre.x, -1 * boundingBox.Centre.y, -1 * boundingBox.Centre.z);
this.transform.position = new Vector3(boundingBox.Centre.x, boundingBox.Centre.y, boundingBox.Centre.z);
if (renderSettings.ShowSimulationBox)
{
moleculeBox.Build(boundingBox);
}
primaryStructureRenderer.Initialise(primaryStructure);
secondaryStructureRenderer.Initialise(primaryStructure);
moleculeInput.enabled = false;
autoRotateEnabled = false;
AutoRotateSpeed = 0f;
}
public void LoadMolecule(int moleculeID, string filePath, MoleculeRenderSettings settings)
{
StartCoroutine(LoadMoleculeStructure(moleculeID, filePath, settings));
}
private IEnumerator createModelBonds(MoleculeRenderSettings renderSettings, PrimaryStructureFrame frame, int meshQuality)
{
// set colour for bonds
Color32 bondColour;
if (!MolecularConstants.CPKColors.TryGetValue("Bond", out bondColour))
{
MolecularConstants.CPKColors.TryGetValue("Other", out bondColour);
}
List <Matrix4x4> standardTransforms = new List <Matrix4x4>();
Dictionary <Color, List <Matrix4x4> > highlightedTransforms = new Dictionary <Color, List <Matrix4x4> >();
float standardCylinderWidth = 0.015f * renderSettings.BondScale;
float enlargedCylinderWidth = 0.040f * renderSettings.BondScale;
// get atoms for bonds
Dictionary <int, Atom> atoms;
Dictionary <int, Atom> highLightedAtoms = new Dictionary <int, Atom>();
atoms = primaryStructure.GetAtoms(renderSettings.ShowStandardResidues, renderSettings.ShowNonStandardResidues, renderSettings.EnabledElements, renderSettings.EnabledResidueNames, renderSettings.EnabledResidueIDs);
if (renderSettings.CustomResidueRenderSettings != null)
{
HashSet <int> customResidueIDs = new HashSet <int>(renderSettings.CustomResidueRenderSettings.Keys.ToList());
highLightedAtoms = primaryStructure.GetAtoms(renderSettings.ShowStandardResidues, renderSettings.ShowNonStandardResidues, renderSettings.EnabledElements, renderSettings.EnabledResidueNames, customResidueIDs);
}
foreach (KeyValuePair <int, Bond> bond in bonds)
{
Vector3 atom1pos, atom2pos;
Atom atom1 = null;
Atom atom2 = null;
if (!atoms.TryGetValue(bond.Value.Atom1Index, out atom1) || !atoms.TryGetValue(bond.Value.Atom2Index, out atom2))
{
continue;
}
if (frame == null)
{
atom1pos = new Vector3(atom1.Position.x, atom1.Position.y, atom1.Position.z);
atom2pos = new Vector3(atom2.Position.x, atom2.Position.y, atom2.Position.z);
}
else
{
if (bond.Value.Atom1Index >= frame.AtomCount || bond.Value.Atom2Index >= frame.AtomCount)
{
// no need to send error message as this will have already been done in the atom render
yield break;
}
atom1pos = new Vector3(frame.Coords[bond.Value.Atom1Index * 3], frame.Coords[(bond.Value.Atom1Index * 3) + 1], frame.Coords[(bond.Value.Atom1Index * 3) + 2]);
atom2pos = new Vector3(frame.Coords[bond.Value.Atom2Index * 3], frame.Coords[(bond.Value.Atom2Index * 3) + 1], frame.Coords[(bond.Value.Atom2Index * 3) + 2]);
}
// flip coord system for Unity
atom1pos.z *= -1;
atom2pos.z *= -1;
// bonds aren't recalculated on each frame. In some frames atoms jump from one side of the simulation box to another. When this happens need to disable bond view
float bondLength = (atom2pos - atom1pos).magnitude / 2;
if (bondLength > BondLengths.MaximumLengthAllElements)
{
continue;
}
Vector3 position = ((atom1pos - atom2pos) / 2.0f) + atom2pos;
float length = (atom2pos - atom1pos).magnitude;
Quaternion rotation = Quaternion.FromToRotation(Vector3.up, atom1pos - atom2pos);
if (highLightedAtoms != null && highLightedAtoms.Count > 0 && highLightedAtoms.ContainsKey(atom1.Index) && highLightedAtoms.ContainsKey(atom2.Index))
{
int atom1residue = atom1.ResidueID;
int atom2residue = atom2.ResidueID;
// only colour or highlight bonds between atoms of the same residue
if (atom1residue == atom2residue && renderSettings.CustomResidueRenderSettings.ContainsKey(atom1residue) && renderSettings.CustomResidueRenderSettings[atom1residue].ColourBonds)
{
ResidueRenderSettings options = renderSettings.CustomResidueRenderSettings[atom1residue];
float cylinderWidth = standardCylinderWidth;
if (options.LargeBonds)
{
cylinderWidth = enlargedCylinderWidth;
}
Vector3 localScale = new Vector3(cylinderWidth, length, cylinderWidth);
Matrix4x4 bondTransform = Matrix4x4.TRS(position, rotation, localScale);
if (!highlightedTransforms.ContainsKey(options.ResidueColour))
{
highlightedTransforms.Add(options.ResidueColour, new List <Matrix4x4>());
}
highlightedTransforms[options.ResidueColour].Add(bondTransform);
}
else
{
float cylinderWidth = standardCylinderWidth;
if (atom1residue == atom2residue && renderSettings.CustomResidueRenderSettings.ContainsKey(atom1residue) && renderSettings.CustomResidueRenderSettings[atom1residue].LargeBonds)
{
cylinderWidth = enlargedCylinderWidth;
}
Vector3 localScale = new Vector3(cylinderWidth, length, cylinderWidth);
standardTransforms.Add(Matrix4x4.TRS(position, rotation, localScale));
}
}
else
{
Vector3 localScale = new Vector3(standardCylinderWidth, length, standardCylinderWidth);
standardTransforms.Add(Matrix4x4.TRS(position, rotation, localScale));
}
}
GameObject prefab = BondPrefabs[meshQuality];
GameObject parent = new GameObject("StandardCombinedMeshParent");
parent.SetActive(false);
yield return(StartCoroutine(meshBuilder.CombinedMesh(prefab, standardTransforms.ToArray(), bondColour, parent)));
parent.transform.SetParent(BondParent.transform, false);
parent = new GameObject("HighligtedCombinedMeshParent");
parent.SetActive(false);
foreach (KeyValuePair <Color, List <Matrix4x4> > item in highlightedTransforms)
{
yield return(StartCoroutine(meshBuilder.CombinedMesh(prefab, item.Value.ToArray(), item.Key, parent)));
}
parent.transform.SetParent(BondParent.transform, false);
}
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 LoadMolecule(int moleculeID, string structureFilePath, string trajectoryFilePath, MoleculeRenderSettings settings)
{
yield return(StartCoroutine(LoadMoleculeStructure(moleculeID, structureFilePath, settings)));
if (molecules.ContainsKey(moleculeID))
{
yield return(StartCoroutine(LoadMoleculeTrajectory(moleculeID, trajectoryFilePath)));
}
}
// 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;
}
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;
}
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;
}
public void SetRenderSettings(MoleculeRenderSettings settings)
{
renderSettings = settings;
atomHighlightsRenderer.SetRenderSettings(settings);
}
private void Awake()
{
atomHighlightMeshes = new Dictionary <float, GameObject>();
renderSettings = MoleculeRenderSettings.Default();
}
public void SetRenderSettings(MoleculeRenderSettings settings)
{
renderSettings = settings;
}
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);
}
private Mesh BuildStructureMesh(MoleculeRenderSettings renderSettings, Chain chain, PrimaryStructureFrame frame, SecondaryStructure secondaryStructure)
{
Mesh structureMesh = null;
int interpolation = 20;
int resolution = 6; // should be in config
float radius = 0.015f;
List <DynamicMeshNode> nodes = new List <DynamicMeshNode>();
Vector3 lastPosition = Vector3.zero;
Vector3 lastNormal = Vector3.zero;
Vector3 averagedNormal = Vector3.zero;
SecondaryStructureType lastType = SecondaryStructureType.Coil;
for (int i = 0; i < chain.MainChainResidues.Count; i++)
{
DynamicMeshNode node = new DynamicMeshNode();
Residue residue = chain.MainChainResidues[i];
// check if residue mainchain information is complete. Ignore if not
if (residue.AlphaCarbon == null || residue.CarbonylCarbon == null || residue.CarbonylOxygen == null)
{
continue;
}
// set position
Atom atom = residue.AlphaCarbon;
// if no frame number use the base structure coordinates.
Vector3 position;
if (frame == null)
{
position = new Vector3(atom.Position.x, atom.Position.y, atom.Position.z);
}
else
{
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;
node.Position = position;
SecondaryStructureInfomation structureInformation = secondaryStructure.GetStructureInformation(residue.Index);
Residue nextResidue = null;
if (i + 1 < chain.MainChainResidues.Count)
{
nextResidue = chain.MainChainResidues[i + 1];
}
SecondaryStructureInfomation nextResidueStructureInfo = null;
if (nextResidue != null)
{
nextResidueStructureInfo = secondaryStructure.GetStructureInformation(nextResidue.Index);
}
// store the node type
if (structureInformation != null)
{
if (renderSettings.ShowHelices &&
(structureInformation.type == SecondaryStructureType.ThreeHelix ||
structureInformation.type == SecondaryStructureType.AlphaHelix ||
structureInformation.type == SecondaryStructureType.FiveHelix))
{
node.Type = DynamicMeshNodeType.SpiralRibbon;
}
else if (renderSettings.ShowSheets &&
structureInformation.type == SecondaryStructureType.BetaSheet)
{
if (nextResidue == null || (nextResidueStructureInfo != null && nextResidueStructureInfo.type != SecondaryStructureType.BetaSheet))
{
node.Type = DynamicMeshNodeType.RibbonHead;
}
else
{
node.Type = DynamicMeshNodeType.Ribbon;
}
}
else if (renderSettings.ShowTurns &&
structureInformation.type == SecondaryStructureType.Turn)
{
node.Type = DynamicMeshNodeType.LargeTube;
}
else
{
node.Type = DynamicMeshNodeType.Tube;
}
// calculate and store the node color
bool foundColour = false;
if (renderSettings.CustomResidueRenderSettings != null && renderSettings.CustomResidueRenderSettings.ContainsKey(residue.ID))
{
ResidueRenderSettings residueRenderSettings = renderSettings.CustomResidueRenderSettings[residue.ID];
if (residueRenderSettings != null && residueRenderSettings.ColourSecondaryStructure)
{
node.VertexColor = residueRenderSettings.ResidueColour;
foundColour = true;
}
}
if (foundColour == false)
{
switch (structureInformation.type)
{
case SecondaryStructureType.ThreeHelix:
node.VertexColor = Settings.ThreeHelixColour;
break;
case SecondaryStructureType.AlphaHelix:
node.VertexColor = Settings.AlphaHelixColour;
break;
case SecondaryStructureType.FiveHelix:
node.VertexColor = Settings.FiveHelixColour;
break;
case SecondaryStructureType.Turn:
node.VertexColor = Settings.TurnColour;
break;
case SecondaryStructureType.BetaSheet:
node.VertexColor = Settings.BetaSheetColour;
break;
case SecondaryStructureType.BetaBridge:
node.VertexColor = Settings.BetaBridgeColour;
break;
case SecondaryStructureType.Bend:
node.VertexColor = Settings.BendColour;
break;
case SecondaryStructureType.Coil:
node.VertexColor = Settings.CoilColour;
break;
default:
node.VertexColor = ErrorColor;
break;
}
}
}
else
{
Debug.Log("*** Structure info null: assigning defaults");
node.Type = DynamicMeshNodeType.Tube;
node.VertexColor = ErrorColor;
}
// determine the node rotation
// calculate the normal from the peptide plane and store as the node rotation
Vector3 vertexA = residue.AlphaCarbon.Position;
Vector3 vertexB = residue.CarbonylCarbon.Position;
Vector3 vertexC = residue.CarbonylOxygen.Position;
// flip coord system for Unity
vertexA.z *= -1;
vertexB.z *= -1;
vertexC.z *= -1;
//// create a triangle to show the peptide plane on the model for debugging purposes
//GameObject residuePlane = createTriangle(vertexA, vertexB, vertexC);
//residuePlane.name = "ResiduePlane";
//AddMeshToModel(residuePlane, StructureParent);
Vector3 direction = Vector3.Cross(vertexB - vertexA, vertexC - vertexA);
Vector3 normal = Vector3.Normalize(direction);
if (structureInformation != null && structureInformation.type == SecondaryStructureType.BetaSheet || lastType == SecondaryStructureType.BetaSheet)
{
if (Vector3.Dot(normal, lastNormal) < 0)
{
normal *= -1;
}
if (lastType != SecondaryStructureType.BetaSheet)
{
averagedNormal = normal;
}
else
{
averagedNormal += normal;
averagedNormal.Normalize();
normal = averagedNormal;
}
}
node.Rotation = normal;
lastNormal = normal;
if (structureInformation != null)
{
lastType = structureInformation.type;
}
else
{
lastType = SecondaryStructureType.Coil;
}
nodes.Add(node);
}
if (renderSettings.SmoothNodes)
{
nodes = smoothMeshNodes(nodes);
}
//// draw debug line from node points along rotation vector
//for (int q = 0; q < nodePositions.Count; q++) {
// Vector3 fromPosition = nodePositions[q];
// Vector3 toPosition = fromPosition + nodeRotations[q] * 0.3f;
// GameObject line = createLine(fromPosition, toPosition, Color.white, Color.red);
// AddMeshToModel(line, StructureParent);
//}
List <Vector3> nodePositions = new List <Vector3>();
foreach (DynamicMeshNode node in nodes)
{
nodePositions.Add(node.Position);
}
List <DynamicMeshNode> splineNodes = new List <DynamicMeshNode>();
IEnumerable splinePoints = Interpolate.NewCatmullRom(nodePositions.ToArray(), interpolation, false);
int j = 0;
foreach (Vector3 position in splinePoints)
{
int nodeIndex = j / (interpolation + 1);
int splinePointsSinceLastNode = j % (interpolation + 1);
DynamicMeshNode node = new DynamicMeshNode();
node.Position = position;
//int colorIndex = nodeIndex % DebugColors.Count;
//node.VertexColor = DebugColors[colorIndex];
node.VertexColor = nodes[nodeIndex].VertexColor;
node.Type = nodes[nodeIndex].Type;
// set the mesh rotations for the node
// dont do rotations on tube structures
switch (node.Type)
{
case DynamicMeshNodeType.Ribbon:
case DynamicMeshNodeType.RibbonHead:
case DynamicMeshNodeType.SpiralRibbon:
if (nodeIndex < nodes.Count - 1)
{
float percentThroughNode = (float)splinePointsSinceLastNode / ((float)interpolation + 1f);
node.Rotation = Vector3.Lerp((Vector3)nodes[nodeIndex].Rotation, (Vector3)nodes[nodeIndex + 1].Rotation, percentThroughNode);
}
else // last node
{
node.Rotation = (Vector3)nodes[nodeIndex].Rotation;
}
break;
}
splineNodes.Add(node);
j++;
}
DynamicMesh dynamicMesh = new DynamicMesh(splineNodes, radius, resolution, interpolation + 1);
structureMesh = dynamicMesh.Build(Settings.DebugFlag);
return(structureMesh);
}
