Exemplo n.º 1
0
        /// <summary>
        /// Runs the all the tools necessary to perform an ascore run
        /// </summary>
        /// <param name="dtaFileName">dta file path</param>
        /// <param name="parameterFile">parameter file path</param>
        /// <param name="datasetFileName">dataset file path</param>
        /// <param name="outputFilePath">output file path</param>
        public static void AlgorithmRun(string dtaFileName, string parameterFile, string datasetFileName, string outputFilePath)
        {
            //		IonWriter myIonWriter = new IonWriter(System.IO.Path.Combine(System.IO.Path.GetDirectoryName(datasetFileName), "IonLog.txt"));

            System.Data.DataTable dt               = Utilities.TextFileToDataTableAssignTypeString(datasetFileName, false);
            DtaManager            dtaManager       = new DtaManager(dtaFileName);
            ParameterFileManager  ascoreParameters = new ParameterFileManager(parameterFile);

            //string datasetName = "Syne_Glyco-2_degly-S_10Jul11_Andromeda_11-06-19";
            //int scanNumber = 7315;
            //int scanCount = 1;
            //int chargeState = 3;
            //string sequence = "IVNDELESLGYGENLLNLSTINR";

            string datasetName = System.IO.Path.GetFileName(dtaFileName).Substring(0, System.IO.Path.GetFileName(dtaFileName).Length - 8);

            //adds columns to the datatable corresponding to ascore info
            dt.Columns.Add("BestSequence", typeof(string));
            dt.Columns.Add("PeptideScore", typeof(double));
            dt.Columns.Add("AScore", typeof(double));
            dt.Columns.Add("numSiteIons", typeof(int));
            dt.Columns.Add("SecondSequence", typeof(string));
            int totalRows  = dt.Rows.Count;
            int rowsCounts = 0;


            //Where all the action happens
            for (int t = 0; t < totalRows; t++)
            {
                Console.WriteLine(rowsCounts++ + " / " + totalRows);


                //Use array of column names specific to other id forms
                int    scanNumber  = int.Parse((string)dt.Rows[t]["ScanNum"]);
                int    scanCount   = int.Parse((string)dt.Rows[t]["ScanCount"]);
                int    chargeState = int.Parse((string)dt.Rows[t]["ChargeState"]);
                string peptideSeq  = (string)dt.Rows[t]["Peptide"];

                string[] splittedPep = peptideSeq.Split('.');
                string   front       = splittedPep[0];
                string   back        = splittedPep[2];

                //TODO:what this does and change name of ascoreParameters
                string sequence = GetCleanSequence(peptideSeq, ref ascoreParameters);

                //Generate combinations for this sequence/mod seto
                //Dictionary of list Now part of an object
                //List<List<int>> mySites = GetSiteLocation(ascoreParameters.DynamicMods, sequence);
                //List<List<List<int>>> myCombos = GenerateCombosToCheck(mySites, ascoreParameters.DynamicMods);

                //Get experimental spectra
                ExperimentalSpectra expSpec = dtaManager.GetExperimentalSpectra(GetDtaFileName(datasetName, scanNumber,
                                                                                               scanCount, chargeState));

                //I assume monoisotopic here, nobody uses average anymore.
                MolecularWeights.MassType = MassType.Monoisotopic;

                //Get precursor
                double precursorMZ = (expSpec.PrecursorMass +
                                      ((expSpec.PrecursorChargeState - 1) *
                                       MolecularWeights.Hydrogen)) / chargeState;
                //Set the m/z range
                //Remove magic numbers parameterize
                double mzmax = 2000.0;
                double mzmin = precursorMZ * 0.28;
                if (ascoreParameters.FragmentType == FragmentType.CID)
                {
                    mzmax = 2000.0;
                    mzmin = precursorMZ * 0.28;
                }
                else
                {
                    mzmax = 2000.0;
                    mzmin = 50.0;
                }

                //initialize ascore variable storage
                List <double>      vecAScore      = new List <double>();
                List <int>         vecNumSiteIons = new List <int>();
                List <List <int> > AScorePeptide  = new List <List <int> >();

                //Generate all combination mixtures
                Combinatorics.ModMixtureCombo modMixture = new Combinatorics.ModMixtureCombo(ascoreParameters.DynamicMods, sequence);

                List <int[]> myPositionsList = new List <int[]>();
                foreach (List <int> mycom in modMixture.FinalCombos)
                {
                    int[] myPositions = new int[sequence.Length];
                    for (int i = 0; i < mycom.Count; i++)
                    {
                        myPositions[modMixture.AllSite[i]] = mycom[i];
                    }
                    myPositionsList.Add(myPositions);
                }

                //If I have more than 1 modifiable site proceed to calculation
                if (myPositionsList.Count > 1)
                {
                    List <List <double> > peptideScores  = new List <List <double> >();
                    List <List <double> > weightedScores = new List <List <double> >();

                    TheoreticalSpectra theo = new TheoreticalSpectra(sequence, ascoreParameters, chargeState,
                                                                     new List <Mod.DynamicModification>(), MassType.Monoisotopic);

                    int modNumber = 0;
                    foreach (int[] myPositions in myPositionsList)
                    {
                        //Generate spectra for a modification combination
                        Dictionary <int, ChargeStateIons> mySpectra = theo.GetTempSpectra(myPositions,
                                                                                          ascoreParameters.DynamicMods, MassType.Monoisotopic);
                        //Get ions within m/z range
                        List <double> myIons = GetCurrentComboTheoreticalIons(mzmax, mzmin, mySpectra);
                        peptideScores.Add(new List <double>());
                        weightedScores.Add(new List <double>());

                        for (int peakDepth = 1; peakDepth < 11; ++peakDepth)
                        {
                            List <ExperimentalSpectraEntry> peakDepthSpectra = expSpec.GetPeakDepthSpectra(peakDepth);
                            List <double> matchedIons = GetMatchedMZ(
                                peakDepth, ascoreParameters.FragmentMassTolerance,
                                myIons, peakDepthSpectra);

                            //if (scanNumber == 19446)
                            //{

                            //    myIonWriter.MatchList(matchedIons);
                            //}

                            //Adjusted peptide score to score based on tolerance window.
                            double score = PeptideScoresManager.GetPeptideScore(
                                ((double)peakDepth * ascoreParameters.FragmentMassTolerance * 2) / 100.0, myIons.Count, matchedIons.Count);

                            // Check if there were any negative scores
                            peptideScores[modNumber].Add(score);
                            weightedScores[modNumber].Add(
                                score * ScoreWeights[peakDepth - 1]);
                        }
                        modNumber++;
                    }
                    List <ValueIndexPair <double> > sortedSumScore = new List <ValueIndexPair <double> >();
                    for (int seq = 0; seq < peptideScores.Count; ++seq)
                    {
                        double score = 0.0;
                        for (int depth = 0; depth < peptideScores[seq].Count; ++depth)
                        {
                            score += weightedScores[seq][depth];
                        }
                        sortedSumScore.Add(new ValueIndexPair <double>(score, seq));
                    }

                    sortedSumScore.Sort(new ValueIndexPair <double> .SortValueDescend());
                    double topPeptideScore = sortedSumScore[0].Value;

                    // Need the phosphorylation sites for the top peptide
                    int[] topPeptidePTMsites =
                        myPositionsList[sortedSumScore[0].Index];

                    // Get the top sequence theoretical spectra
                    Dictionary <int, ChargeStateIons> topSpectra = theo.GetTempSpectra(topPeptidePTMsites,
                                                                                       ascoreParameters.DynamicMods, MassType.Monoisotopic);

                    List <double> topTheoIons = GetCurrentComboTheoreticalIons(mzmax, mzmin, topSpectra);

                    int secondPeptide = 1;


                    int[] secondTopPeptidePTMsites = myPositionsList[sortedSumScore[secondPeptide].Index];
                    // Get the second best scoring spectra
                    Dictionary <int, ChargeStateIons> secondTopSpectra = theo.GetTempSpectra(
                        secondTopPeptidePTMsites, ascoreParameters.DynamicMods, MassType.Monoisotopic);

                    List <double> secondTopTheoIons = GetCurrentComboTheoreticalIons(mzmax, mzmin, secondTopSpectra);


                    // Calculate the diff score between the top and second sites
                    List <ValueIndexPair <double> > diffScore = new List <ValueIndexPair <double> >();
                    for (int i = 0; i < peptideScores[0].Count; ++i)
                    {
                        diffScore.Add(new ValueIndexPair <double>(
                                          peptideScores[sortedSumScore[0].Index][i] -
                                          peptideScores[sortedSumScore[secondPeptide].Index][i], i));
                    }

                    // Sort in descending order
                    diffScore.Sort(new ValueIndexPair <double> .SortValueDescend());

                    // Find the peak depth for the diff score
                    int peakDepthForAScore = 1;
                    if (diffScore[0].Value > 0)
                    {
                        peakDepthForAScore = diffScore[0].Index + 1;
                    }

                    List <double> siteIons1 = GetSiteDeterminingIons(topTheoIons, secondTopTheoIons);
                    List <double> siteIons2 = GetSiteDeterminingIons(secondTopTheoIons, topTheoIons);

                    List <ExperimentalSpectraEntry> peakDepthSpectraFinal = expSpec.GetPeakDepthSpectra(peakDepthForAScore);

                    int bestDterminingCount = GetMatchedMZ(peakDepthForAScore,
                                                           ascoreParameters.FragmentMassTolerance, siteIons1, peakDepthSpectraFinal).Count;

                    double a1 = PeptideScoresManager.GetPeptideScore(
                        ((double)peakDepthForAScore * ascoreParameters.FragmentMassTolerance * 2) / 100,
                        siteIons1.Count, bestDterminingCount);
                    double a2 = PeptideScoresManager.GetPeptideScore(
                        ((double)peakDepthForAScore * ascoreParameters.FragmentMassTolerance * 2) / 100,
                        siteIons2.Count, GetMatchedMZ(peakDepthForAScore,
                                                      ascoreParameters.FragmentMassTolerance, siteIons2, peakDepthSpectraFinal).Count);

                    // Add the results to the list
                    vecAScore.Add(Math.Abs(a1 - a2));
                    vecNumSiteIons.Add(siteIons1.Count);


                    //Put scores into our table
                    dt.Rows[t]["BestSequence"] = front + "." + GenerateFinalSequences(sequence,
                                                                                      ascoreParameters, topPeptidePTMsites) + "." + back;
                    dt.Rows[t]["PeptideScore"]   = "" + topPeptideScore;
                    dt.Rows[t]["AScore"]         = "" + vecAScore[0];
                    dt.Rows[t]["numSiteIons"]    = "" + bestDterminingCount;
                    dt.Rows[t]["SecondSequence"] = front + "." + GenerateFinalSequences(sequence,
                                                                                        ascoreParameters, secondTopPeptidePTMsites) + "." + back;
                }
                else
                {
                    List <double>      weightedScores = new List <double>();
                    TheoreticalSpectra theo           = new TheoreticalSpectra(sequence, ascoreParameters, chargeState,
                                                                               new List <Mod.DynamicModification>(), MassType.Monoisotopic);
                    foreach (int[] myPositions in myPositionsList)
                    {
                        Dictionary <int, ChargeStateIons> mySpectra = theo.GetTempSpectra(myPositions,
                                                                                          ascoreParameters.DynamicMods, MassType.Monoisotopic);

                        List <double> myIons = GetCurrentComboTheoreticalIons(mzmax, mzmin, mySpectra);

                        for (int peakDepth = 1; peakDepth < 11; ++peakDepth)
                        {
                            List <ExperimentalSpectraEntry> peakDepthSpectra = expSpec.GetPeakDepthSpectra(peakDepth);

                            List <double> matchedIons = GetMatchedMZ(
                                peakDepth, ascoreParameters.FragmentMassTolerance,
                                myIons, peakDepthSpectra);

                            //Adjusted peptide score to score based on tolerance window.
                            double score = PeptideScoresManager.GetPeptideScore(
                                ((double)peakDepth * ascoreParameters.FragmentMassTolerance * 2) / 100.0, myIons.Count, matchedIons.Count);

                            // Check if there were any negative scores
                            weightedScores.Add(
                                score * ScoreWeights[peakDepth - 1]);
                        }
                    }
                    double pScore = 0.0;
                    for (int depth = 0; depth < weightedScores.Count; ++depth)
                    {
                        pScore += weightedScores[depth];
                    }


                    //Nothing to calculate
                    dt.Rows[t]["BestSequence"] = peptideSeq;
                    dt.Rows[t]["PeptideScore"] = "" + pScore;
                    if (myPositionsList[0].Count(i => i > 0) > 0)
                    {
                        dt.Rows[t]["AScore"] = "1000";
                    }
                    else
                    {
                        dt.Rows[t]["AScore"] = "-1";
                    }
                    dt.Rows[t]["numSiteIons"]    = "0";
                    dt.Rows[t]["SecondSequence"] = "---";
                }
            }

            Utilities.WriteDataTableToText(dt, outputFilePath);
        }
Exemplo n.º 2
0
        /// <summary>
        /// Runs the all the tools necessary to perform an ascore run
        /// </summary>
        /// <param name="dtaFileName">dta file path</param>
        /// <param name="parameterFile">parameter file path</param>
        /// <param name="datasetFileName">dataset file path</param>
        /// <param name="outputFilePath">output file path</param>
        public static void AlgorithmRunChargeAve(string dtaFileName, string parameterFile, string datasetFileName, string outputFilePath)
        {
            //		IonWriter myIonWriter = new IonWriter(System.IO.Path.Combine(System.IO.Path.GetDirectoryName(datasetFileName), "IonLog.txt"));

            System.Data.DataTable dt               = Utilities.TextFileToDataTableAssignTypeString(datasetFileName, false);
            DtaManager            dtaManager       = new DtaManager(dtaFileName);
            ParameterFileManager  ascoreParameters = new ParameterFileManager(parameterFile);

            //string datasetName = "Syne_Glyco-2_degly-S_10Jul11_Andromeda_11-06-19";
            //int scanNumber = 7315;
            //int scanCount = 1;
            //int chargeState = 3;
            //string sequence = "IVNDELESLGYGENLLNLSTINR";


            //Switch back to zero
            string datasetName = System.IO.Path.GetFileName(dtaFileName).Substring(0, System.IO.Path.GetFileName(dtaFileName).Length - 8);

            //adds columns to the datatable corresponding to ascore info
            dt.Columns.Add("BestSequence", typeof(string));
            dt.Columns.Add("PeptideScore", typeof(double));



            for (int i = 1; i < 4; i++)
            {
                dt.Columns.Add("AScore" + i, typeof(double));
                dt.Columns.Add("numSiteIonsMatched" + i, typeof(int));
                dt.Columns.Add("numSiteIonsPoss" + i, typeof(int));
                dt.Columns.Add("SecondSequence" + i, typeof(string));


                dt.Columns["AScore" + i].DefaultValue             = -1;
                dt.Columns["numSiteIonsMatched" + i].DefaultValue = 0;
                dt.Columns["numSiteIonsPoss" + i].DefaultValue    = 0;
                dt.Columns["SecondSequence" + i].DefaultValue     = "---";
            }

            for (int k = 0; k < dt.Rows.Count; k++)
            {
                for (int p = 1; p < 4; p++)
                {
                    dt.Rows[k]["AScore" + p]             = -1;
                    dt.Rows[k]["numSiteIonsMatched" + p] = 0;
                    dt.Rows[k]["numSiteIonsPoss" + p]    = 0;
                    dt.Rows[k]["SecondSequence" + p]     = "---";
                }
            }

            int totalRows  = dt.Rows.Count;
            int rowsCounts = 0;


            //Where all the action happens
            for (int t = 0; t < totalRows; t++)
            {
                Console.WriteLine(rowsCounts++ + " / " + totalRows);


                //Use array of column names specific to other id forms
                int    scanNumber  = int.Parse((string)dt.Rows[t]["ScanNum"]);
                int    scanCount   = int.Parse((string)dt.Rows[t]["ScanCount"]);
                int    chargeState = int.Parse((string)dt.Rows[t]["ChargeState"]);
                string peptideSeq  = (string)dt.Rows[t]["Peptide"];

                string[] splittedPep = peptideSeq.Split('.');
                string   front       = splittedPep[0];
                string   back        = splittedPep[2];

                //TODO:what this does and change name of ascoreParameters
                string sequence = GetCleanSequence(peptideSeq, ref ascoreParameters);

                //Generate combinations for this sequence/mod seto
                //Dictionary of list
                //List<List<int>> mySites = GetSiteLocation(ascoreParameters.DynamicMods, sequence);
                //List<List<List<int>>> myCombos = GenerateCombosToCheck(mySites, ascoreParameters.DynamicMods);

                //Get experimental spectra
                ExperimentalSpectra expSpec = dtaManager.GetExperimentalSpectra(GetDtaFileName(datasetName, scanNumber,
                                                                                               scanCount, chargeState));

                if (expSpec == null)
                {
                    continue;
                }

                //I assume monoisotopic here, nobody uses average anymore.
                MolecularWeights.MassType = MassType.Monoisotopic;

                //Get precursor
                double precursorMZ = (expSpec.PrecursorMass +
                                      ((expSpec.PrecursorChargeState - 1) *
                                       MolecularWeights.Hydrogen)) / chargeState;
                //Set the m/z range
                //Remove magic numbers parameterize
                double mzmax = 2000.0;
                double mzmin = precursorMZ * 0.28;
                if (ascoreParameters.FragmentType == FragmentType.CID)
                {
                    mzmax = 2000.0;
                    mzmin = precursorMZ * 0.28;
                }
                else
                {
                    mzmax = 2000.0;
                    mzmin = 50.0;
                }

                //initialize ascore variable storage
                List <double> vecAScore            = new List <double>();
                List <int>    vecNumSiteIons       = new List <int>();
                List <int[]>  AScorePeptide        = new List <int[]>();
                List <int>    siteDetermineMatched = new List <int>();

                //Generate all combination mixtures
                Combinatorics.ModMixtureCombo modMixture = new Combinatorics.ModMixtureCombo(ascoreParameters.DynamicMods, sequence);

                List <int[]> myPositionsList = new List <int[]>();
                foreach (List <int> mycom in modMixture.FinalCombos)
                {
                    int[] myPositions = new int[sequence.Length];
                    for (int i = 0; i < mycom.Count; i++)
                    {
                        myPositions[modMixture.AllSite[i]] = mycom[i];
                    }
                    myPositionsList.Add(myPositions);
                }

                //If I have more than 1 modifiable site proceed to calculation
                if (myPositionsList.Count > 1 && chargeState > 1)
                {
                    List <List <double> > peptideScores  = new List <List <double> >();
                    List <List <double> > weightedScores = new List <List <double> >();


                    TheoreticalSpectra theoMono = new TheoreticalSpectra(sequence, ascoreParameters, chargeState,
                                                                         new List <Mod.DynamicModification>(), MassType.Monoisotopic);
                    TheoreticalSpectra theoAve = new TheoreticalSpectra(sequence, ascoreParameters, chargeState,
                                                                        new List <Mod.DynamicModification>(), MassType.Average);

                    int modNumber = 0;
                    foreach (int[] myPositions in myPositionsList)
                    {
                        //Generate spectra for a modification combination
                        List <double> myIons = GetChargeList(ascoreParameters, mzmax, mzmin, theoMono, theoAve, myPositions);
                        peptideScores.Add(new List <double>());
                        weightedScores.Add(new List <double>());

                        for (int peakDepth = 1; peakDepth < 11; ++peakDepth)
                        {
                            List <ExperimentalSpectraEntry> peakDepthSpectra = expSpec.GetPeakDepthSpectra(peakDepth);
                            List <double> matchedIons = GetMatchedMZ(
                                peakDepth, ascoreParameters.FragmentMassTolerance,
                                myIons, peakDepthSpectra);

                            //if (scanNumber == 19446)
                            //{

                            //    myIonWriter.MatchList(matchedIons);
                            //}

                            //Adjusted peptide score to score based on tolerance window.
                            double score = PeptideScoresManager.GetPeptideScore(
                                ((double)peakDepth * ascoreParameters.FragmentMassTolerance * 2) / 100.0, myIons.Count, matchedIons.Count);

                            // Check if there were any negative scores
                            peptideScores[modNumber].Add(score);
                            weightedScores[modNumber].Add(
                                score * ScoreWeights[peakDepth - 1]);
                        }
                        modNumber++;
                    }
                    List <ValueIndexPair <double> > sortedSumScore = new List <ValueIndexPair <double> >();
                    for (int seq = 0; seq < peptideScores.Count; ++seq)
                    {
                        double score = 0.0;
                        for (int depth = 0; depth < peptideScores[seq].Count; ++depth)
                        {
                            score += weightedScores[seq][depth];
                        }
                        sortedSumScore.Add(new ValueIndexPair <double>(score, seq));
                    }

                    sortedSumScore.Sort(new ValueIndexPair <double> .SortValueDescend());
                    double topPeptideScore = sortedSumScore[0].Value;



                    // Need the phosphorylation sites for the top peptide
                    int[] topPeptidePTMsites =
                        myPositionsList[sortedSumScore[0].Index];



                    SortedList <int, int> siteInfo = GetSiteDict(topPeptidePTMsites);


                    Dictionary <int, ChargeStateIons> bestDatatoWrite = new Dictionary <int, ChargeStateIons>();
                    // Get the top sequence theoretical spectra
                    List <double> topTheoIons = GetChargeList(ascoreParameters, mzmax, mzmin, theoMono, theoAve, topPeptidePTMsites, out bestDatatoWrite);

                    List <char> modChars = new List <char>();
                    foreach (Mod.DynamicModification m in ascoreParameters.DynamicMods)
                    {
                        modChars.Add(m.ModSymbol);
                    }

                    DataToExcelPractice.InfoForIons bestIonReport = new DataToExcelPractice.InfoForIons();

                    bestIonReport.Sequence = GenerateFinalSequences(sequence, ascoreParameters, topPeptidePTMsites);
                    bestIonReport.InitializeSequenceList(modChars.ToArray());
                    bestIonReport.ChargeState = chargeState;
                    bestIonReport.Depth       = -1;
                    foreach (int k in bestDatatoWrite.Keys)
                    {
                        bestIonReport.BionData.Add(k, new List <double>(bestDatatoWrite[k].BIons));
                        bestIonReport.YionData.Add(k, new List <double>(bestDatatoWrite[k].YIons));
                    }
                    List <double> topIonIntensity = new List <double>();
                    bestIonReport.MatchesForThisDepth = GetMatchedMZStoreIntensity(10, ascoreParameters.FragmentMassTolerance, topTheoIons,
                                                                                   expSpec.GetPeakDepthSpectra(10), out topIonIntensity);
                    bestIonReport.MatchedIonIntensity = new List <double>(topIonIntensity);
                    bestIonReport.AScore     = -1.0;
                    bestIonReport.ScanNumber = scanNumber;



                    List <DataToExcelPractice.InfoForIons> otherSites = new List <DataToExcelPractice.InfoForIons>();



                    for (int indSite = 0; indSite < siteInfo.Count; ++indSite)
                    {
                        int secondPeptide = 0;
                        for (secondPeptide = 0; secondPeptide < sortedSumScore.Count; ++secondPeptide)
                        {
                            SortedList <int, int> secondDict = GetSiteDict(myPositionsList[
                                                                               sortedSumScore[secondPeptide].Index]);
                            bool othersMatch = true;
                            if (!secondDict.ContainsKey(siteInfo.Keys[indSite]))
                            {
                                List <int> sites = siteInfo.Keys.ToList();
                                for (int i = 0; i < sites.Count; i++)
                                {
                                    if (i != indSite)
                                    {
                                        othersMatch = othersMatch && secondDict.ContainsKey(sites[i]);
                                    }
                                }
                                if (othersMatch)
                                {
                                    AScorePeptide.Add(myPositionsList[sortedSumScore[secondPeptide].Index]);
                                    break;
                                }
                            }
                            else
                            {
                                if (secondDict[siteInfo.Keys[indSite]] != siteInfo.Values[indSite])
                                {
                                    AScorePeptide.Add(myPositionsList[sortedSumScore[secondPeptide].Index]);
                                    break;
                                }
                            }
                        }
                        if (secondPeptide == sortedSumScore.Count)
                        {
                            continue;
                        }


                        int[] secondTopPeptidePTMsites = myPositionsList[sortedSumScore[secondPeptide].Index];
                        // Get the second best scoring spectra


                        Dictionary <int, ChargeStateIons> secondIonWriter = new Dictionary <int, ChargeStateIons>();
                        List <double> secondTopTheoIons = GetChargeList(ascoreParameters, mzmax, mzmin, theoMono, theoAve, secondTopPeptidePTMsites,
                                                                        out secondIonWriter);


                        // Calculate the diff score between the top and second sites
                        List <ValueIndexPair <double> > diffScore = new List <ValueIndexPair <double> >();
                        for (int i = 0; i < peptideScores[0].Count; ++i)
                        {
                            diffScore.Add(new ValueIndexPair <double>(
                                              peptideScores[sortedSumScore[0].Index][i] -
                                              peptideScores[sortedSumScore[secondPeptide].Index][i], i));
                        }

                        // Sort in descending order
                        diffScore.Sort(new ValueIndexPair <double> .SortValueDescend());

                        // Find the peak depth for the diff score
                        int peakDepthForAScore = 1;
                        if (diffScore[0].Value > 0)
                        {
                            peakDepthForAScore = diffScore[0].Index + 1;
                        }


                        DataToExcelPractice.InfoForIons secondBestIonReport = new DataToExcelPractice.InfoForIons();
                        secondBestIonReport.Sequence    = GenerateFinalSequences(sequence, ascoreParameters, secondTopPeptidePTMsites);
                        secondBestIonReport.ChargeState = chargeState;
                        foreach (int k in secondIonWriter.Keys)
                        {
                            secondBestIonReport.BionData.Add(k, new List <double>(secondIonWriter[k].BIons));
                            secondBestIonReport.YionData.Add(k, new List <double>(secondIonWriter[k].YIons));
                        }


                        List <double> sTopIonIntensity = new List <double>();
                        secondBestIonReport.MatchesForThisDepth = GetMatchedMZStoreIntensity(10, ascoreParameters.FragmentMassTolerance, secondTopTheoIons,
                                                                                             expSpec.GetPeakDepthSpectra(10), out sTopIonIntensity);
                        secondBestIonReport.MatchedIonIntensity = new List <double>(sTopIonIntensity);
                        secondBestIonReport.Depth = peakDepthForAScore;
                        secondBestIonReport.InitializeSequenceList(modChars.ToArray());
                        secondBestIonReport.ScanNumber = scanNumber;

                        List <double> siteIons1 = GetSiteDeterminingIons(topTheoIons, secondTopTheoIons);
                        List <double> siteIons2 = GetSiteDeterminingIons(secondTopTheoIons, topTheoIons);



                        List <ExperimentalSpectraEntry> peakDepthSpectraFinal = expSpec.GetPeakDepthSpectra(peakDepthForAScore);

                        List <double> matched1 = GetMatchedMZ(peakDepthForAScore,
                                                              ascoreParameters.FragmentMassTolerance, siteIons1, peakDepthSpectraFinal);
                        List <double> matched2 = GetMatchedMZ(peakDepthForAScore,
                                                              ascoreParameters.FragmentMassTolerance, siteIons2, peakDepthSpectraFinal);

                        int bestDterminingCount = matched1.Count;

                        double a1 = PeptideScoresManager.GetPeptideScore(((double)peakDepthForAScore * ascoreParameters.FragmentMassTolerance * 2) / 100,
                                                                         siteIons1.Count, matched1.Count);
                        double a2 = PeptideScoresManager.GetPeptideScore(((double)peakDepthForAScore * ascoreParameters.FragmentMassTolerance * 2) / 100,
                                                                         siteIons2.Count, matched2.Count);

                        bestIonReport.AddToSiteDeterminingIons(matched1);
                        secondBestIonReport.SiteDeterminingIons = new List <double>(matched2);
                        secondBestIonReport.AScore = Math.Abs(a1 - a2);

                        otherSites.Add(secondBestIonReport);

                        // Add the results to the list
                        vecAScore.Add(Math.Abs(a1 - a2));
                        vecNumSiteIons.Add(siteIons1.Count);
                        siteDetermineMatched.Add(bestDterminingCount);
                    }

                    DataToExcelPractice.PeptideIonGroup myIonGroup = new DataToExcelPractice.PeptideIonGroup(bestIonReport, otherSites);

                    DataToExcelPractice.WriteIonsToExcel myExcel = new DataToExcelPractice.WriteIonsToExcel();
                    myExcel.PrintIonsToExcel(myIonGroup, System.IO.Path.GetDirectoryName(outputFilePath));

                    //Put scores into our table
                    dt.Rows[t]["BestSequence"] = front + "." + GenerateFinalSequences(sequence, ascoreParameters, topPeptidePTMsites) + "." + back;
                    dt.Rows[t]["PeptideScore"] = "" + topPeptideScore;
                    for (int i = 0; i < vecAScore.Count && i < 3; i++)
                    {
                        dt.Rows[t]["AScore" + (i + 1)]             = "" + vecAScore[i];
                        dt.Rows[t]["numSiteIonsPoss" + (i + 1)]    = vecNumSiteIons[i];
                        dt.Rows[t]["numSiteIonsMatched" + (i + 1)] = "" + siteDetermineMatched[i];
                        dt.Rows[t]["SecondSequence" + (i + 1)]     = front + "." + GenerateFinalSequences(sequence, ascoreParameters, AScorePeptide[i]) + "." + back;
                    }
                }
                else if (chargeState > 1)
                {
                    List <double>      weightedScores = new List <double>();
                    TheoreticalSpectra theo           = new TheoreticalSpectra(sequence, ascoreParameters, chargeState, new List <Mod.DynamicModification>(), MassType.Monoisotopic);
                    foreach (int[] myPositions in myPositionsList)
                    {
                        Dictionary <int, ChargeStateIons> mySpectra = theo.GetTempSpectra(myPositions, ascoreParameters.DynamicMods, MassType.Monoisotopic);

                        List <double> myIons = GetCurrentComboTheoreticalIons(mzmax, mzmin, mySpectra);

                        for (int peakDepth = 1; peakDepth < 11; ++peakDepth)
                        {
                            List <ExperimentalSpectraEntry> peakDepthSpectra = expSpec.GetPeakDepthSpectra(peakDepth);

                            List <double> matchedIons = GetMatchedMZ(
                                peakDepth, ascoreParameters.FragmentMassTolerance,
                                myIons, peakDepthSpectra);

                            //Adjusted peptide score to score based on tolerance window.
                            double score = PeptideScoresManager.GetPeptideScore(
                                ((double)peakDepth * ascoreParameters.FragmentMassTolerance * 2) / 100.0, myIons.Count, matchedIons.Count);

                            // Check if there were any negative scores
                            weightedScores.Add(
                                score * ScoreWeights[peakDepth - 1]);
                        }
                    }
                    double pScore = 0.0;
                    for (int depth = 0; depth < weightedScores.Count; ++depth)
                    {
                        pScore += weightedScores[depth];
                    }


                    //Nothing to calculate
                    dt.Rows[t]["BestSequence"] = peptideSeq;
                    dt.Rows[t]["PeptideScore"] = "" + pScore;
                    if (myPositionsList[0].Count(i => i > 0) > 0)
                    {
                        dt.Rows[t]["AScore1"] = "1000";
                    }
                    else
                    {
                        dt.Rows[t]["AScore1"] = "-1";
                    }
                    dt.Rows[t]["numSiteIonsMatched1"] = 0;
                    dt.Rows[t]["numSiteIonsPoss1"]    = 0;
                    dt.Rows[t]["SecondSequence1"]     = "--";
                }
                else
                {
                    dt.Rows[t]["BestSequence"]        = peptideSeq;
                    dt.Rows[t]["PeptideScore"]        = "0.0";
                    dt.Rows[t]["AScore1"]             = "-1";
                    dt.Rows[t]["numSiteIonsMatched1"] = 0;
                    dt.Rows[t]["numSiteIonsPoss1"]    = 0;
                    dt.Rows[t]["SecondSequence1"]     = "--";
                }
            }


            Utilities.WriteDataTableToText(dt, outputFilePath);
        }