// Create in/out function
void LoadMoleculeFrame(int frame)
{
var fs = new FileStream(Application.dataPath + AtomDataFilePath, FileMode.Open);
var offset = (long)frame * _molFrameSize;
var frameBytes = new byte[_molFrameSize];
var frameData = new float[_molFrameSize / sizeof(float)];
fs.Seek(offset, SeekOrigin.Begin);
fs.Read(frameBytes, 0, _molFrameSize);
fs.Close();
Buffer.BlockCopy(frameBytes, 0, frameData, 0, _molFrameSize);
// ...
for (var i = 0; i < NumAtoms; i++)
{
_atomPositions[i].Set(frameData[i * NumFieldsPerAtom + 3], frameData[i * NumFieldsPerAtom + 4], frameData[i * NumFieldsPerAtom + 5], 1);
if (_init)
{
continue;
}
_atomTypes[i] = (int)frameData[i * NumFieldsPerAtom];
_atomAminoAcidIds[i] = (int)frameData[i * NumFieldsPerAtom + 1];
_atomAminoAcidsTypes[i] = (int)frameData[i * NumFieldsPerAtom + 2];
}
_atomPositionsBuffer.SetData(_atomPositions);
if (!_init)
{
// Set buffer data
_atomTypesBuffer.SetData(_atomTypes);
_atomAminoAcidIdBuffer.SetData(_atomAminoAcidIds);
_atomAminoAcidTypesBuffer.SetData(_atomAminoAcidsTypes);
// Find bonds
_atomBonds = PdbReader.GetAtomBonds(_atomPositions, _atomTypes, NumAtoms);
NumAtomBonds = _atomBonds.Length / 2;
_atomBondsBuffer = new ComputeBuffer(NumAtomBonds, 8);
_atomBondsBuffer.SetData(_atomBonds);
// Find focused atoms
var aaa = new List <int>();
for (var i = 0; i < NumAtoms; i++)
{
var ap = _atomPositions[i];
if (aaa.Count > 0 && aaa.Last() == _atomAminoAcidIds[i])
{
continue;
}
for (var j = 0; j < NumTunnelSpheres; j++)
{
var tsp = _tunnelPositions[j];
if (!(Vector3.Distance(ap, tsp) < 5))
{
continue;
}
aaa.Add(_atomAminoAcidIds[i]);
break;
}
}
var aaaa = new int[NumAtoms];
for (var i = 0; i < NumAtoms; i++)
{
aaaa[i] = Convert.ToInt32(aaa.Contains(_atomAminoAcidIds[i]));
}
_focusedAtomBuffer.SetData(aaaa);
_init = true;
}
}