public void CalculateO18()
{
EmassProfileBuilder builder = new EmassProfileBuilder(@"../../../data/ISOTOPE.DAT");
AtomComposition light = new AtomComposition("C45H73N13O13");
var res = builder.GetProfile(light, 2, 5);
Console.WriteLine("nature");
foreach (var r in res)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
AtomComposition O181 = new AtomComposition("(O18)1C45H73N13O12");
var resH = builder.GetProfile(O181, 2, 5);
Console.WriteLine("O181");
foreach (var r in resH)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
AtomComposition O182 = new AtomComposition("(O18)2C45H73N13O11");
var resH2 = builder.GetProfile(O182, 2, 5);
Console.WriteLine("O182");
foreach (var r in resH2)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
Console.WriteLine(string.Format("O18 - O16 = {0:0.0000}", Atom.O18.MonoMass - Atom.O.MonoMass));
Console.WriteLine(string.Format("2 * (C13 - C12) = {0:0.0000}", 2 * (Atom.C13.MonoMass - Atom.C.MonoMass)));
Console.WriteLine(string.Format("O18 - O181, ppm = {0:0.00}ppm", PrecursorUtils.mz2ppm(res[0].Mz, resH[0].Mz - res[2].Mz)));
Console.WriteLine(string.Format("O18 - O182, ppm = {0:0.00}ppm", PrecursorUtils.mz2ppm(res[0].Mz, resH2[0].Mz - res[4].Mz)));
Console.WriteLine(string.Format("O181- O182, ppm = {0:0.00}ppm", PrecursorUtils.mz2ppm(resH[0].Mz, resH2[0].Mz - resH[2].Mz)));
}
public void TestConstructionAminoacid()
{
AtomComposition ac = new AtomComposition("C5H9NO");
Assert.AreEqual(5, ac[Atom.C]);
Assert.AreEqual(9, ac[Atom.H]);
Assert.AreEqual(1, ac[Atom.N]);
Assert.AreEqual(1, ac[Atom.O]);
}
public void CalculateO18_charge1()
{
EmassProfileBuilder builder = new EmassProfileBuilder(@"../../../data/ISOTOPE.DAT");
AtomComposition light = new AtomComposition("C45H73N13O13");
var res = builder.GetProfile(light, 1, 5);
var max = res.Max(m => m.Intensity);
Console.WriteLine("nature");
foreach (var r in res)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz - Atom.H.MonoMass, r.Intensity * 100 / max);
}
}
//[Test]
public void TestWuyin()
{
List<String> lines = FileUtils.ReadFile(@"C:\Documents and Settings\sheng\Desktop\formulas.txt");
foreach (String line in lines)
{
var ac = new AtomComposition(line);
List<double> profile = this.ip.GetProfile(ac, 10);
Console.WriteLine(line);
foreach (double d in profile)
{
Console.WriteLine(d);
}
Console.WriteLine();
}
}
private void ReadAtomMap(StreamReader filein, out AtomComposition leftMap, out AtomComposition rightMap)
{
leftMap = new AtomComposition("");
rightMap = new AtomComposition("");
string line;
while ((line = filein.ReadLine()) != null)
{
if (line.Trim().Length == 0)
{
break;
}
Match atomMatch = Regex.Match(line, @"(\d*)(\S+)\s(\d+)\s(\d+)");
if (!atomMatch.Success)
{
throw new Exception("Cannot parse atom information from " + line);
}
string atomSymbol;
if (atomMatch.Groups[1].Length > 0)
{
atomSymbol = "(" + atomMatch.Groups[2].Value + atomMatch.Groups[1].Value + ")";
}
else
{
atomSymbol = atomMatch.Groups[2].Value;
}
int leftCount = int.Parse(atomMatch.Groups[3].Value);
int rightCount = int.Parse(atomMatch.Groups[4].Value);
Atom atom = Atom.ValueOf(atomSymbol);
if (0 != leftCount)
{
leftMap[atom] = leftCount;
}
if (0 != rightCount)
{
rightMap[atom] = rightCount;
}
}
}
//[Test]
public void TestWuyinPeptide()
{
List <String> lines = FileUtils.ReadFile(@"C:\Documents and Settings\sheng\Desktop\sequences.txt");
var aas = new Aminoacids();
foreach (String line in lines)
{
AtomComposition ac = aas.GetPeptideAtomComposition(line);
ac.Add(new AtomComposition("H2O"));
List <double> profile = this.ip.GetProfile(ac, 10);
Console.WriteLine(line);
Console.WriteLine(ac);
foreach (double d in profile)
{
Console.WriteLine(d);
}
Console.WriteLine();
}
}
protected override void DoRealGo()
{
MassCalculator averageCalc = new MassCalculator(Atom.AverageMassFunction);
MassCalculator monoCalc = new MassCalculator(Atom.MonoMassFunction);
Aminoacids aas = new Aminoacids();
aas['C'].ResetMass(aas['C'].MonoMass + 57.0215, aas['C'].AverageMass + 57.0215);
StringBuilder sb = new StringBuilder();
double totalMass = 0.0;
if (peptideSequence.Text.Length > 0)
{
double averageMass = aas.AveragePeptideMass(peptideSequence.Text);
sb.Append(MyConvert.Format("PeptideMass={0:0.0000}; ", averageMass));
totalMass = averageMass;
}
if (glycanStructure.Text.Length > 0)
{
AtomComposition ac = new AtomComposition(glycanStructure.Text);
double averageMass = averageCalc.GetMass(ac);
sb.Append(MyConvert.Format("GlycanMass={0:0.0000}; ", averageMass));
if (totalMass > 0)
{
totalMass += averageMass - 18.0;
sb.Append(MyConvert.Format("TotalMass={0:0.0000}; ", totalMass));
for (int charge = 2; charge <= 4; charge++)
{
sb.Append(MyConvert.Format("Charge{0}={1:0.0000}; ", charge, (totalMass + charge) / charge));
}
}
}
txtResultInfo.Text = sb.ToString();
}
public SilacCompoundInfo Build(IPeptideInfo peptideInfo)
{
var cis = new List <CompoundInfo>();
double sampleMz = this.silacFile.SampleCalculator.GetMz(peptideInfo.Sequence, peptideInfo.Charge);
AtomComposition sampleAtomComposition = this.silacFile.SampleAtomCompositionCalculator.GetAtomComposition(peptideInfo);
cis.Add(new CompoundInfo(true, sampleMz, sampleAtomComposition, peptideInfo.Charge));
double refMz = this.silacFile.ReferenceCalculator.GetMz(peptideInfo.Sequence, peptideInfo.Charge);
AtomComposition refAtomComposition = this.silacFile.ReferenceAtomCompositionCalculator.GetAtomComposition(peptideInfo);
cis.Add(new CompoundInfo(false, refMz, refAtomComposition, peptideInfo.Charge));
//sort by ascending compoundMz
cis.Sort();
return(new SilacCompoundInfo(cis[0], cis[1]));
}
public List <double> GetProfile(AtomComposition ac)
{
List <double> result;
for (int iLength = 10;; iLength *= 2)
{
result = GetProfile(ac, iLength);
if (result[result.Count - 1] < result[result.Count - 2] &&
result[result.Count - 1] < PERCENT_TOLERANCE)
{
break;
}
}
while (result.Count > 1 && result[result.Count - 2] < PERCENT_TOLERANCE)
{
result.RemoveAt(result.Count - 1);
}
return(result);
}
public double[] ParseOffsets()
{
var acs = this.NeutralLoss.Split(new char[] { ',', ';', ' ', '\t' }, System.StringSplitOptions.RemoveEmptyEntries);
var masses = new List <double>();
foreach (var acStr in acs)
{
double mass;
if (double.TryParse(acStr, out mass))
{
masses.Add(mass);
}
else
{
var ac = new AtomComposition(acStr);
masses.Add(-Atom.GetMonoMass(ac));
}
}
return(masses.ToArray());
}
public void TestPeptideAtomCompositionCalculator()
{
AtomComposition nterm = new AtomComposition("H");
AtomComposition cterm = new AtomComposition("OH");
Aminoacids aas = new Aminoacids();
PeptideAtomCompositionCalculator calc = new PeptideAtomCompositionCalculator(nterm, cterm, aas);
//Terminal only
IPeptideInfo terminalInfo = new IdentifiedPeptideInfo("",0.0,0);
AtomComposition terminalActual = calc.GetAtomComposition(terminalInfo);
Assert.AreEqual(2, terminalActual[Atom.H]);
Assert.AreEqual(1, terminalActual[Atom.O]);
//A:C3H5NO
IPeptideInfo peptideInfo = new IdentifiedPeptideInfo("A", 0.0, 0);
AtomComposition peptideActual = calc.GetAtomComposition(peptideInfo);
Assert.AreEqual(3, peptideActual[Atom.C]);
Assert.AreEqual(7, peptideActual[Atom.H]);
Assert.AreEqual(1, peptideActual[Atom.N]);
Assert.AreEqual(2, peptideActual[Atom.O]);
}
public void CalculateO18()
{
EmassProfileBuilder builder = new EmassProfileBuilder(@TestContext.CurrentContext.TestDirectory + "/../../../data//ISOTOPE.DAT");
AtomComposition light = new AtomComposition("C45H73N13O13");
var res = builder.GetProfile(light, 2, 5);
Console.WriteLine("nature");
foreach (var r in res)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
AtomComposition O181 = new AtomComposition("(O18)1C45H73N13O12");
var resH = builder.GetProfile(O181, 2, 5);
Console.WriteLine("O181");
foreach (var r in resH)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
AtomComposition O182 = new AtomComposition("(O18)2C45H73N13O11");
var resH2 = builder.GetProfile(O182, 2, 5);
Console.WriteLine("O182");
foreach (var r in resH2)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
Console.WriteLine(string.Format("O18 - O16 = {0:0.0000}", Atom.O18.MonoMass - Atom.O.MonoMass));
Console.WriteLine(string.Format("2 * (C13 - C12) = {0:0.0000}", 2 * (Atom.C13.MonoMass - Atom.C.MonoMass)));
Console.WriteLine(string.Format("O18 - O181, ppm = {0:0.00}ppm", PrecursorUtils.mz2ppm(res[0].Mz, resH[0].Mz - res[2].Mz)));
Console.WriteLine(string.Format("O18 - O182, ppm = {0:0.00}ppm", PrecursorUtils.mz2ppm(res[0].Mz, resH2[0].Mz - res[4].Mz)));
Console.WriteLine(string.Format("O181- O182, ppm = {0:0.00}ppm", PrecursorUtils.mz2ppm(resH[0].Mz, resH2[0].Mz - resH[2].Mz)));
}
public void Calculate()
{
var calc = new EmassCalculator(@"../../../data/ISOTOPE.DAT");
EmassProfileBuilder builder = new EmassProfileBuilder();
AtomComposition light = new AtomComposition("C45H73N13O13");
var res = builder.GetProfile(light, 2, 4);
Console.WriteLine("light");
foreach (var r in res)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
AtomComposition heavy = new AtomComposition("(C13)6(N15)4C39H73N9O13");
var resH = builder.GetProfile(heavy, 2, 4);
Console.WriteLine("heavy");
foreach (var r in resH)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
}
public void Calculate()
{
var calc = new EmassCalculator(@TestContext.CurrentContext.TestDirectory + "/../../../data//ISOTOPE.DAT");
EmassProfileBuilder builder = new EmassProfileBuilder();
AtomComposition light = new AtomComposition("C45H73N13O13");
var res = builder.GetProfile(light, 2, 4);
Console.WriteLine("light");
foreach (var r in res)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
AtomComposition heavy = new AtomComposition("(C13)6(N15)4C39H73N9O13");
var resH = builder.GetProfile(heavy, 2, 4);
Console.WriteLine("heavy");
foreach (var r in resH)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
}
public O18QuantificationPeptideProcessor(IFileFormat <O18QuantificationSummaryItem> fileFormat,
bool isPostDigestionLabelling, string rawFilename, string peptide,
double purityOfO18Water, List <O18QuanEnvelope> envelopes, double mzTolerance,
string additionalFormula, double scanPercentageStart, double scanPercentageEnd)
{
_fileFormat = fileFormat;
_isPostDigestionLabelling = isPostDigestionLabelling;
_rawFilename = new FileInfo(rawFilename).FullName;
_peptide = peptide;
_additionalFormula = additionalFormula;
_atomComposition = _aas.GetPeptideAtomComposition(peptide);
if (!string.IsNullOrEmpty(additionalFormula))
{
var additionalAtomComposition = new AtomComposition(additionalFormula);
_atomComposition.Add(additionalAtomComposition);
}
_profile = _cp.GetProfile(_atomComposition, 0, 10);
_purityOfO18Water = purityOfO18Water;
_envelopes = envelopes;
_scanPercentageStart = scanPercentageStart;
_scanPercentageEnd = scanPercentageEnd;
}
public override List <double> GetProfile(AtomComposition ac, int profileLength)
{
int countC = ac.GetAtomCount(Atom.C);
int countH = ac.GetAtomCount(Atom.H);
int countO = ac.GetAtomCount(Atom.O);
int countN = ac.GetAtomCount(Atom.N);
int countS = ac.GetAtomCount(Atom.S);
int maxC13 = Math.Min(profileLength, countC);
int maxH2 = Math.Min(profileLength, countH);
int maxO18 = Math.Min(profileLength / 2, countO);
int maxN15 = Math.Min(profileLength, countN);
int maxS34 = Math.Min(profileLength / 2, countS);
var profile = new double[profileLength];
for (int countC13 = 0; countC13 <= maxC13; countC13++)
{
int pcLength = countC13;
double combC = StatisticsUtils.GetCombinationProbability(countC13, countC, C13, C12);
for (int countH2 = 0; countH2 <= maxH2; countH2++)
{
int phLength = pcLength + countH2;
if (phLength >= profileLength)
{
break;
}
double combH = StatisticsUtils.GetCombinationProbability(countH2, countH, H2, H);
for (int countN15 = 0; countN15 <= maxN15; countN15++)
{
int pnLength = phLength + countN15;
if (pnLength >= profileLength)
{
break;
}
double combN = StatisticsUtils.GetCombinationProbability(countN15, countN, N15, N14);
for (int countO18 = 0; countO18 <= maxO18; countO18++)
{
int poLength = pnLength + countO18 * 2;
if (poLength >= profileLength)
{
break;
}
double combO = StatisticsUtils.GetCombinationProbability(countO18, countO, O18, O16);
for (int countS34 = 0; countS34 <= maxS34; countS34++)
{
int psLength = poLength + countS34 * 2;
if (psLength >= profileLength)
{
break;
}
double combS = StatisticsUtils.GetCombinationProbability(countS34, countS, S34, S32);
double totalProbability = combC * combH * combN * combO * combS;
profile[psLength] += totalProbability;
}
}
}
}
}
var result = new List <double>();
foreach (double value in profile)
{
result.Add(value);
}
return(result);
}
public PeptideAtomCompositionCalculator(AtomComposition nTerm, AtomComposition cTerm, Aminoacids aas)
{
this.nTerm = nTerm;
this.cTerm = cTerm;
this.aas = aas;
}
public Pattern Calculate(string formula, double limit, long charge)
{
AtomComposition ac = new AtomComposition(formula);
return(Calculate(ac, limit, charge));
}
public override List <double> GetProfile(AtomComposition ac, int profileLength)
{
return(GetProfile(ac.GetAtomCount(Atom.C), profileLength));
}
public abstract List <double> GetProfile(AtomComposition ac, int profileLength);
public SilacQuantificationSummaryItem ReadFromFile(string filename)
{
XElement root = XElement.Load(filename);
var result = new SilacQuantificationSummaryItem(root.GetChildValue("SampleIsLight", true));
result.RawFilename = root.GetChildValue("RawFilename", "");
result.SoftwareVersion = root.GetChildValue("SoftwareVersion", "");
result.PeptideSequence = root.GetChildValue("PeptideSequence");
result.Charge = root.GetChildValue("Charge", 2);
result.SampleAtomComposition = root.GetChildValue("SampleAtomComposition");
result.ReferenceAtomComposition = root.GetChildValue("ReferenceAtomComposition");
result.Ratio = root.GetChildValue("Ratio", 0.0);
result.RegressionCorrelation = root.GetChildValue("Correlation", 0.0);
result.SampleAbundance = root.GetChildValue("SampleAbundance", 0.0);
result.ReferenceAbundance = root.GetChildValue("ReferenceAbundance", 0.0);
result.SampleProfile = new List <Peak>();
ReadProfile(root, "SampleProfile", result.SampleProfile);
result.ReferenceProfile = new List <Peak>();
ReadProfile(root, "ReferenceProfile", result.ReferenceProfile);
var observed = root.Element("ObservedEnvelopes");
result.ObservedEnvelopes = new SilacEnvelopes();
foreach (var pkl in observed.Elements())
{
var peakList = new SilacPeakListPair();
int scan = Convert.ToInt32(pkl.Attribute("Scan").Value);
double retentiontime = MyConvert.ToDouble(pkl.Attribute("Retentiontime").Value);
peakList.Enabled = Convert.ToBoolean(pkl.Attribute("Enabled").Value);
peakList.IsIdentified = Convert.ToBoolean(pkl.Attribute("Identified").Value);
var extended = pkl.Attribute("ExtendedIdentification");
if (extended != null)
{
peakList.IsExtendedIdentification = Convert.ToBoolean(pkl.Attribute("ExtendedIdentification").Value);
}
else
{
peakList.IsExtendedIdentification = false;
}
peakList.LightIntensity = MyConvert.ToDouble(pkl.Attribute("LightIntensity").Value);
peakList.HeavyIntensity = MyConvert.ToDouble(pkl.Attribute("HeavyIntensity").Value);
peakList.Light = new PeakList <Peak>();
peakList.Light.ScanTimes.Add(new ScanTime(scan, retentiontime));
peakList.Heavy = new PeakList <Peak>();
peakList.Heavy.ScanTimes.Add(new ScanTime(scan, retentiontime));
ReadPeakList(pkl, "LightPeakList", peakList.Light);
ReadPeakList(pkl, "HeavyPeakList", peakList.Heavy);
result.ObservedEnvelopes.Add(peakList);
}
if (result.LightProfile[0].Mz == 0.0)
{
EmassProfileBuilder builder = new EmassProfileBuilder();
double minPercentage = 0.0001;
AtomComposition acSample = new AtomComposition(result.SampleAtomComposition);
result.SampleProfile = builder.GetProfile(acSample, result.Charge, minPercentage);
AtomComposition acRef = new AtomComposition(result.ReferenceAtomComposition);
result.ReferenceProfile = builder.GetProfile(acRef, result.Charge, minPercentage);
}
result.CalculateCorrelation();
return(result);
}
public override IEnumerable <string> Process(string filename)
{
string resultFile = filename + ".profile";
using (StreamWriter sw = new StreamWriter(resultFile))
{
sw.WriteLine("Name\tFormula\tAtomComposition\tProfile");
using (StreamReader sr = new StreamReader(filename))
{
bool bProcess = sr.BaseStream.Length > 0;
if (bProcess)
{
Progress.SetRange(0, sr.BaseStream.Length);
}
string line;
sr.ReadLine();
Dictionary <string, List <Peak> > formulaProfileMap = new Dictionary <string, List <Peak> >();
while ((line = sr.ReadLine()) != null)
{
if (bProcess)
{
Progress.SetPosition(sr.BaseStream.Position);
}
if (Progress.IsCancellationPending())
{
throw new UserTerminatedException();
}
if (line.Trim().Length == 0)
{
break;
}
string[] parts = line.Split(new char[] { '\t' });
if (parts.Length < 3)
{
throw new Exception("It's not atom composition : " + line);
}
List <Peak> profile;
if (formulaProfileMap.ContainsKey(parts[2]))
{
profile = formulaProfileMap[parts[2]];
}
else
{
AtomComposition ac = new AtomComposition(parts[2]);
profile = builder.GetProfile(ac, 0, 0.00001);
formulaProfileMap[parts[2]] = profile;
}
sw.Write("{0}\t{1}\t{2}", parts[0], parts[1], parts[2]);
foreach (var value in profile)
{
sw.Write("\t{0:0.00000}:{1:0.00000}", value.Mz, value.Intensity);
}
sw.WriteLine();
}
}
}
return(new[] { resultFile });
}
public void TestCompositionToString() {
AtomComposition ac = new AtomComposition("C5H9NO");
Assert.AreEqual("C5H9NO", ac.ToString());
}
public void TestConstructionCompound()
{
AtomComposition ac = new AtomComposition("CaCl2");
Assert.AreEqual(1, ac[Atom.Ca]);
Assert.AreEqual(2, ac[Atom.Cl]);
}
public void TestIsotopic()
{
AtomComposition ac = new AtomComposition("C5(C13)6");
Assert.AreEqual(5, ac[Atom.C]);
Assert.AreEqual(6, ac[Atom.C13]);
}
