/// <summary>
/// 根据给定的中性丢失类型候选者，以及给定的组合数，得到该组合数的所有组合方式
/// </summary>
/// <param name="nlTypes"></param>
/// <param name="numberOfCombination"></param>
/// <returns></returns>
public List <INeutralLossType> GetCombinationValues(IEnumerable <INeutralLossType> nlTypes, int numberOfCombination)
{
List <INeutralLossType> result = new List <INeutralLossType>();
if (nlTypes.Count() >= numberOfCombination)
{
if (numberOfCombination == 1)
{
return(nlTypes.Distinct().ToList());
}
var subTypes = nlTypes.Skip(1);
INeutralLossType firstType = nlTypes.First();
List <INeutralLossType> subs = GetCombinationValues(subTypes, numberOfCombination - 1);
foreach (INeutralLossType aType in subs)
{
CombinedNeutralLossType curType = new CombinedNeutralLossType(aType);
if (curType.InsertNeutralLossType(firstType))
{
AddToDistinctList(result, curType);
}
}
List <INeutralLossType> combinedSubTypes = GetCombinationValues(subTypes, numberOfCombination);
foreach (INeutralLossType aType in combinedSubTypes)
{
AddToDistinctList(result, aType);
}
}
return(result);
}
public void TestGetPrecursorNeutralLossPeaks()
{
List<INeutralLossType> nls = new INeutralLossType[] { NeutralLossConstants.NL_H3PO4 }.ToList();
MatchedPeak precursor = new MatchedPeak(1000, 0, 2);
List<MatchedPeak> pkls = matcher.GetNeutralLossPeaks(IonType.PRECURSOR_NEUTRAL_LOSS_PHOSPHO, precursor, nls, (m => m.IsPhosphoNeutralLossType()));
Assert.AreEqual("[MH2-H3PO4]", pkls[0].DisplayName);
Assert.AreEqual(1000 - NeutralLossConstants.NL_H3PO4.Mass / 2, pkls[0].Mz, 0.01);
precursor.Charge = 1;
pkls = matcher.GetNeutralLossPeaks(IonType.PRECURSOR_NEUTRAL_LOSS_PHOSPHO, precursor, nls, (m => m.IsPhosphoNeutralLossType()));
Assert.AreEqual("[MH-H3PO4]", pkls[0].DisplayName);
Assert.AreEqual(1000 - NeutralLossConstants.NL_H3PO4.Mass, pkls[0].Mz, 0.01);
}
public void TestGetPrecursorNeutralLossPeaks()
{
List <INeutralLossType> nls = new INeutralLossType[] { NeutralLossConstants.NL_H3PO4 }.ToList();
MatchedPeak precursor = new MatchedPeak(1000, 0, 2);
List <MatchedPeak> pkls = matcher.GetNeutralLossPeaks(IonType.PRECURSOR_NEUTRAL_LOSS_PHOSPHO, precursor, nls, (m => m.IsPhosphoNeutralLossType()));
Assert.AreEqual("[MH2-H3PO4]", pkls[0].DisplayName);
Assert.AreEqual(1000 - NeutralLossConstants.NL_H3PO4.Mass / 2, pkls[0].Mz, 0.01);
precursor.Charge = 1;
pkls = matcher.GetNeutralLossPeaks(IonType.PRECURSOR_NEUTRAL_LOSS_PHOSPHO, precursor, nls, (m => m.IsPhosphoNeutralLossType()));
Assert.AreEqual("[MH-H3PO4]", pkls[0].DisplayName);
Assert.AreEqual(1000 - NeutralLossConstants.NL_H3PO4.Mass, pkls[0].Mz, 0.01);
}
/// <summary>
/// 添加到列表中，如果质量一样就保留组合类型最少的那个
/// </summary>
/// <param name="nlTypes">中性丢失类型列表</param>
/// <param name="aType">添加的类型</param>
public void AddToDistinctList(List <INeutralLossType> nlTypes, INeutralLossType aType)
{
INeutralLossType findType = nlTypes.Find(t => Math.Abs(t.Mass - aType.Mass) < 0.0001);
if (null != findType)
{
if (findType.Count > aType.Count)
{
nlTypes.Remove(findType);
nlTypes.Add(aType);
}
}
else
{
nlTypes.Add(aType);
}
}
public bool InsertNeutralLossType(INeutralLossType aType)
{
if (!aType.CanMultipleLoss)
{
foreach (INeutralLossType oldType in combinedTypes)
{
if (oldType.Equals(aType))
{
return(false);
}
}
}
combinedTypes.Insert(0, aType);
Initialize();
return(true);
}
public static bool IsPhosphoNeutralLossType(this INeutralLossType aType)
{
return(aType.Name.Contains("PO"));
}
public CombinedNeutralLossType(INeutralLossType aType)
: this(new[] { aType })
{
}
public static string GetBYIonDisplayName(INeutralLossType nlType, MatchedPeak sourcePeak, MatchedPeak targetPeak)
{
return(MyConvert.Format("[{0}{1}-{2}]", sourcePeak.PeakType.GetDisplayName(), sourcePeak.PeakIndex, nlType.Name));
}
public static string GetPrecursorDisplayName(INeutralLossType nlType, MatchedPeak sourcePeak, MatchedPeak targetPeak)
{
return(MyConvert.Format("[MH{0}-{1}]", targetPeak.Charge == 1 ? "" : targetPeak.Charge.ToString(), nlType.Name));
}
