public void ReadTestFile()
{
var stringReader = new StringReader(OutputFiles.FCH3Cl);
var iterations = new OutputFileReader().ReadFile(stringReader);
Assert.Greater(iterations.Count, 0);
Trace.WriteLine(string.Format("Interation count: {0}", iterations.Count));
foreach (var optIteration in iterations)
{
Assert.IsNotNull(optIteration.StandardOrientation);
Assert.IsNotNull(optIteration.ZMatrixOrientation);
Assert.Greater(optIteration.StandardOrientation.Count, 0);
Assert.Greater(optIteration.ZMatrixOrientation.Count, 0);
//Assert.AreNotEqual(0, optIteration.Energy);
}
var optimals = iterations.Where(iter => iter.IsOptimal).ToList();
using (var file = File.OpenWrite("test.sam"))
{
new SamFileCreater(optimals, new Parameters { Q1Count = 11, Q2Count = 11 }).WriteTo(file);
}
using (var file = File.OpenWrite("test.srs"))
{
new SrsFileCreater(optimals, new Parameters { Q1Count = 11, Q2Count = 11 }).WriteTo(file);
}
}
public void LoadLipidIdentifications(string fileLocation)
{
var fileInfo = new FileInfo(fileLocation);
var identificationReader = new OutputFileReader <Tuple <string, int> >();
var idList = identificationReader.ReadFile(fileInfo);
foreach (var id in idList)
{
if (!LipidIdentifications.Contains(id))
{
LipidIdentifications.Add(id);
}
}
SelectLipidIdentifications(LipidGroupSearchResultList);
OnPropertyChanged("LipidIdentifications");
}
