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);
}
// 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;
}
