/// <summary>
/// Runs the detection algorithm und tests for the number of detected parts
/// </summary>
/// <param name="path"></param>
/// <param name="macrocycleType"></param>
/// <param name="expectedParts"></param>
/// <returns></returns>
public static async Task <MacrocycleAnalysis> RunDetection(string path, MacrocycleType macrocycleType, int expectedParts)
{
var cycle = new Macrocycle(path)
{
MacrocycleType = macrocycleType
};
await cycle.Detect();
Assert.AreEqual(expectedParts, cycle.DetectedParts.Count);
return(cycle.DetectedParts[0]);
}
public IsolationViewModel(Macrocycle cycle)
{
if (string.IsNullOrEmpty(_path))
{
_path = cycle.Title;
}
DataObject = cycle;
Atoms3D = new ObservableCollection <Atom3D>(DataObject.Atoms.Select(s => new Atom3D(s)));
Bonds3D = new ObservableCollection <Bond3D>(DataObject.Bonds.Select(s => new Bond3D(s)));
Isolation.CollectionChanged += IsolationOnCollectionChanged;
DeleteCommand = new RelayCommand <Atom>(a => Isolation.Remove(a));
}
async Task OnFileChange()
{
UploadValue = 0;
uploadBusy = true;
Molecule molecule;
DataContext = null;
foreach (var file in await fileReaderService.CreateReference(inputFile).EnumerateFilesAsync())
{
var fileInfo = await file.ReadFileInfoAsync();
fileInfo.PositionInfo.PositionChanged += (s, e) =>
{
if (e.PercentageDeltaSinceAcknowledge < 2)
{
return;
}
UploadValue = e.Percentage;
InvokeAsync(StateHasChanged);
e.Acknowledge();
};
using MemoryStream memoryStream = await file.CreateMemoryStreamAsync(4096);
molecule = await MoleculeFactory.CreateFromStreamAsync(memoryStream, "cif");
var cycle = new Macrocycle(molecule.AtomDataProvider)
{
Title = fileInfo.Name
};
DataContext = new(cycle);
break; //stop on first
}
uploadBusy = false;
await fileReaderService.CreateReference(inputFile).ClearValue();
}
public MacrocycleViewModel(Macrocycle cycle)
{
Macrocycle = cycle;
Filename = cycle.Title;
}
public MacrocycleViewModel(string path)
{
Filename = path;
Macrocycle = new Macrocycle(Filename);
}