public void AddMoleculeType(string pdbName, Color color)
{
var atoms = PdbReader.ReadPdbFile(Application.dataPath + "/Molecules/" + pdbName + ".pdb");
_atomCount.Add(atoms.Count);
_atomStart.Add(_atomDataPdb.Count);
_atomDataPdb.AddRange(atoms);
_molColors.Add(color);
if (_molAtomCountBuffer == null)
{
_molAtomCountBuffer = new ComputeBuffer(1000, 4);
}
if (_molAtomStartBuffer == null)
{
_molAtomStartBuffer = new ComputeBuffer(1000, 4);
}
if (_atomDataPdbBuffer == null)
{
_atomDataPdbBuffer = new ComputeBuffer(1000000, 16);
}
if (_molColorsBuffer == null)
{
_molColorsBuffer = new ComputeBuffer(1000, 16);
}
_molAtomCountBuffer.SetData(_atomCount.ToArray());
_molAtomStartBuffer.SetData(_atomStart.ToArray());
_atomDataPdbBuffer.SetData(_atomDataPdb.ToArray());
_molColorsBuffer.SetData(_molColors.ToArray());
}
void ReloadScene()
{
Debug.Log("Reload scene: " + gameObject.name);
GameObjects.Clear();
_moleculeNames.Clear();
_moleculeColors.Clear();
foreach (var go in from Transform t in transform select t.gameObject)
{
var molecule = go.GetComponent <MoleculeScript>();
var pdbName = go.name.Split('_')[1];
// Check if molecule already exists
if (!HasMoleculeType(pdbName))
{
Debug.Log("Load molecule : " + pdbName);
var atoms = PdbReader.ReadPdbFile(Application.dataPath + "/Molecules/" + pdbName + ".pdb");
// Add new molecule type
AddMoleculeType(pdbName, molecule.Color, atoms);
}
molecule.Type = GetMoleculeType(pdbName);
GameObjects.Add(go);
}
}
public void AddMolecule(string pdbName)
{
// Check if molecule already exists
if (!HasMoleculeType(pdbName))
{
Debug.Log("Load molecule : " + pdbName);
var atoms = PdbReader.ReadPdbFile(Application.dataPath + "/Molecules/" + pdbName + ".pdb");
// Add new molecule type
AddMoleculeType(pdbName, new Color(Random.Range(0.0f, 1.0f), Random.Range(0.0f, 1.0f), Random.Range(0.0f, 1.0f)), atoms);
}
this.AddMoleculeInstance(pdbName, new Vector3(Random.Range(-25, 25), Random.Range(-25, 25) + 25, Random.Range(-25, 25)) * 2, Random.rotation);
}
private void CreateResources()
{
string pdbPath = Application.dataPath + "/Molecules/1.pdb";
var atoms = PdbReader.ReadPdbFile(pdbPath);
_atomBuffer = new ComputeBuffer(atoms.Count, sizeof(float) * 4, ComputeBufferType.Default);
_atomBuffer.SetData(atoms.ToArray());
_voxelBuffer = new ComputeBuffer(VolumeSize * VolumeSize * VolumeSize, sizeof(float), ComputeBufferType.Default);
_volumeTexture = new RenderTexture(VolumeSize, VolumeSize, 0, RenderTextureFormat.RFloat);
_volumeTexture.volumeDepth = VolumeSize;
_volumeTexture.isVolume = true;
_volumeTexture.enableRandomWrite = true;
_volumeTexture.filterMode = FilterMode.Trilinear;
_volumeTexture.Create();
}
private void CreateResources()
{
_volumeTexture_1 = new RenderTexture(VolumeSize, VolumeSize, 0, RenderTextureFormat.RFloat);
_volumeTexture_1.volumeDepth = VolumeSize;
_volumeTexture_1.isVolume = true;
_volumeTexture_1.enableRandomWrite = true;
_volumeTexture_1.filterMode = FilterMode.Trilinear;
_volumeTexture_1.wrapMode = TextureWrapMode.Clamp;
_volumeTexture_1.Create();
_volumeTexture_2 = new RenderTexture(VolumeSize, VolumeSize, 0, RenderTextureFormat.RFloat);
_volumeTexture_2.volumeDepth = VolumeSize;
_volumeTexture_2.isVolume = true;
_volumeTexture_2.enableRandomWrite = true;
_volumeTexture_2.filterMode = FilterMode.Trilinear;
_volumeTexture_2.wrapMode = TextureWrapMode.Clamp;
_volumeTexture_2.Create();
_volumeTexture_3 = new RenderTexture(VolumeSize, VolumeSize, 0, RenderTextureFormat.RFloat);
_volumeTexture_3.volumeDepth = VolumeSize;
_volumeTexture_3.isVolume = true;
_volumeTexture_3.enableRandomWrite = true;
_volumeTexture_3.filterMode = FilterMode.Trilinear;
_volumeTexture_3.wrapMode = TextureWrapMode.Clamp;
_volumeTexture_3.Create();
//flatVolumeBuffer = new ComputeBuffer(VolumeSize * VolumeSize * VolumeSize, sizeof(float), ComputeBufferType.Default);
string pdbPath = Application.dataPath + "/Molecules/" + "1.pdb";
var atoms = PdbReader.ReadPdbFile(pdbPath);
atomBuffer = new ComputeBuffer(atoms.Count, sizeof(float) * 4, ComputeBufferType.Default);
atomBuffer.SetData(atoms.ToArray());
//string csvPath = @"D:\Projects\Unity\unity-ray-marching-volumetric-textures\unity-ray-marching-volumetric-textures\tunnel\out\analysis\tunnel_profiles.csv";
//spheres = new List<Vector4>();
//foreach (var line in File.ReadAllLines(csvPath))
//{
// if(line.StartsWith("Snapshot")) continue;
// var split = line.Split(new [] { ',' }, StringSplitOptions.RemoveEmptyEntries);
// if (String.CompareOrdinal(split[12].Trim(), "X") == 0)
// {
// for (int i = 13, j = 0; i < split.Length; i++, j ++)
// {
// spheres.Add(new Vector4(float.Parse(split[i]), 0, 0, 0));
// }
// }
// else
// {
// if (String.CompareOrdinal(split[12].Trim(), "Y") == 0)
// {
// for (int i = 13, j = 0; i < split.Length; i++, j++)
// {
// var v = new Vector4(spheres[j].x, float.Parse(split[i]), 0, 0);
// spheres[j] = v;
// }
// }
// if (String.CompareOrdinal(split[12].Trim(), "Z") == 0)
// {
// for (int i = 13, j = 0; i < split.Length; i++, j++)
// {
// var v = new Vector4(spheres[j].x, spheres[j].y, float.Parse(split[i]), 0);
// spheres[j] = v;
// }
// }
// if (String.CompareOrdinal(split[12].Trim(), "R") == 0)
// {
// for (int i = 13, j = 0; i < split.Length; i++, j++)
// {
// var v = new Vector4(spheres[j].x, spheres[j].y, spheres[j].z, float.Parse(split[i]));
// spheres[j] = v;
// }
// }
// }
//}
}
public void AddMoleculeType(string pdbName, Color color)
{
var path = Application.dataPath + "/Molecules/" + pdbName + ".pdb";
if (!File.Exists(path))
{
throw new Exception("Pdb file does not exists");
}
var atoms = PdbReader.ReadPdbFile(path);
var atomCount = new List <int>();
if (_molAtomCountBuffer != null) // if buffer alreay exists fetch information from the buffer
{
var temp = new int[_molAtomCountBuffer.count];
_molAtomCountBuffer.GetData(temp);
atomCount = new List <int>(temp);
}
var atomStart = new List <int>();
if (_molAtomStartBuffer != null)
{
var temp = new int[_molAtomStartBuffer.count];
_molAtomStartBuffer.GetData(temp);
atomStart = new List <int>(temp);
}
var atomDataPdb = new List <Vector4>();
if (_atomDataPdbBuffer != null)
{
var temp = new Vector4[_atomDataPdbBuffer.count];
_atomDataPdbBuffer.GetData(temp);
atomDataPdb = new List <Vector4>(temp);
}
atomCount.Add(atoms.Count);
atomStart.Add(atomDataPdb.Count);
atomDataPdb.AddRange(atoms);
if (_molAtomCountBuffer != null)
{
_molAtomCountBuffer.Release();
}
_molAtomCountBuffer = new ComputeBuffer(atomCount.Count, 4);
_molAtomCountBuffer.SetData(atomCount.ToArray());
if (_molAtomStartBuffer != null)
{
_molAtomCountBuffer.Release();
}
_molAtomStartBuffer = new ComputeBuffer(atomStart.Count, 4);
_molAtomStartBuffer.SetData(atomStart.ToArray());
if (_atomDataPdbBuffer != null)
{
_molAtomCountBuffer.Release();
}
_atomDataPdbBuffer = new ComputeBuffer(atomDataPdb.Count, 16);
_atomDataPdbBuffer.SetData(atomDataPdb.ToArray());
MolNames.Add(name);
Array.Resize(ref MolColors, MolColors.Length + 1);
MolColors[MolColors.Length - 1] = color;
}
