From 842713bcdcc9dabdc59c1f409d959f7e3b07d408 Mon Sep 17 00:00:00 2001
From: LukeCaruzo <schmidt.lucas@googlemail.com>
Date: Tue, 21 Nov 2017 10:06:03 +0100
Subject: [PATCH] Changed some from #73 and #72, #70

---
 inst/java/deisotoper-1.0-SNAPSHOT.jar         | Bin 74470 -> 73698 bytes
 .../proteomics/R/DataTransferObjectR.java     |   8 +-
 .../R/FeaturesBasedDeisotoping.java           |  61 ++---
 .../R/FeaturesBasedDeisotopingMethodR.java    | 102 ++++-----
 .../proteomics/R/MascotGenericFormatR.java    |   8 +-
 .../java/ch/fgcz/proteomics/R/UtilitiesR.java |  12 +-
 .../main/java/ch/fgcz/proteomics/Version.java |   6 +-
 ...assSpectrometricMeasurementSerializer.java |  12 +-
 .../dto/MassSpectrometryMeasurement.java      |   8 +-
 .../ch/fgcz/proteomics/fbdm/Deisotoper.java   | 204 ++++++++---------
 .../fgcz/proteomics/fbdm/IsotopicCluster.java |  22 +-
 .../proteomics/fbdm/IsotopicClusterGraph.java | 213 ++++++++++--------
 .../proteomics/fbdm/IsotopicMassSpectrum.java |  33 ++-
 .../ch/fgcz/proteomics/fbdm/IsotopicSet.java  | 123 +++++-----
 .../ch/fgcz/proteomics/fbdm/Peaklist.java     |   6 +-
 .../java/ch/fgcz/proteomics/fbdm/Score.java   |  20 +-
 .../java/ch/fgcz/proteomics/fbdm/Score5.java  |  18 +-
 .../ch/fgcz/proteomics/fbdm/IsotopicTest.java | 140 ++++++------
 18 files changed, 508 insertions(+), 488 deletions(-)

diff --git a/inst/java/deisotoper-1.0-SNAPSHOT.jar b/inst/java/deisotoper-1.0-SNAPSHOT.jar
index 45db5d0f4fda5f6e7a31c40d7746679c8a524836..765ef54f13cb978881c889e79f577cb1cf7bd07f 100644
GIT binary patch
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diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/DataTransferObjectR.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/DataTransferObjectR.java
index ab181d6..5759f81 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/DataTransferObjectR.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/DataTransferObjectR.java
@@ -8,15 +8,15 @@
 import ch.fgcz.proteomics.dto.*;
 
 public class DataTransferObjectR {
-    public static String serializeMSMToJsonR(String filename, MassSpectrometryMeasurement m) {
-	return MassSpectrometricMeasurementSerializer.serializeToJson(filename, m);
+    public static String serializeMSMToJsonR(String filename, MassSpectrometryMeasurement massspectrometrymeasurement) {
+	return MassSpectrometricMeasurementSerializer.serializeToJson(filename, massspectrometrymeasurement);
     }
 
     public static MassSpectrometryMeasurement deserializeJsonToMSMR(String filename) {
 	return MassSpectrometricMeasurementSerializer.deserializeFromJson(filename);
     }
 
-    public static MassSpectrometryMeasurement massSpectrometryMeasurementR(String src) {
-	return new MassSpectrometryMeasurement(src);
+    public static MassSpectrometryMeasurement massSpectrometryMeasurementR(String source) {
+	return new MassSpectrometryMeasurement(source);
     }
 }
\ No newline at end of file
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/FeaturesBasedDeisotoping.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/FeaturesBasedDeisotoping.java
index a381990..2bcda3c 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/FeaturesBasedDeisotoping.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/FeaturesBasedDeisotoping.java
@@ -21,8 +21,8 @@
 
 public class FeaturesBasedDeisotoping {
     private Deisotoper deisotoper = new Deisotoper();
-    private MassSpectrum massSpectrum = new MassSpectrum();
-    private MassSpectrum resultSpectrum = new MassSpectrum();
+    private MassSpectrum massspectrum = new MassSpectrum();
+    private MassSpectrum resultspectrum = new MassSpectrum();
 
     public void setConfiguration(double[] AA_MASS, double F1, double F2, double F3, double F4, double F5, double DELTA,
 	    double ERRORTOLERANCE, double DISTANCE, double NOISE, boolean DECHARGE) {
@@ -52,7 +52,7 @@ public void setMz(double[] mz) {
 	    mzlist.add(mz[i]);
 	}
 
-	this.massSpectrum.setMz(mzlist);
+	this.massspectrum.setMz(mzlist);
     }
 
     public void setIntensity(double[] intensity) {
@@ -61,35 +61,35 @@ public void setIntensity(double[] intensity) {
 	    intensitylist.add(intensity[i]);
 	}
 
-	this.massSpectrum.setIntensity(intensitylist);
+	this.massspectrum.setIntensity(intensitylist);
     }
 
     public void setPepMass(double pepmass) {
-	this.massSpectrum.setPeptideMass(pepmass);
+	this.massspectrum.setPeptideMass(pepmass);
     }
 
     public void setCharge(int charge) {
-	this.massSpectrum.setChargeState(charge);
+	this.massspectrum.setChargeState(charge);
     }
 
     public double[] getMz() {
-	return this.resultSpectrum.getMzArray();
+	return this.resultspectrum.getMzArray();
     }
 
     public double[] getIntensity() {
-	return this.resultSpectrum.getIntensityArray();
+	return this.resultspectrum.getIntensityArray();
     }
 
     public void deisotope(String modus) {
-	this.resultSpectrum = this.deisotoper.deisotopeMS(massSpectrum, modus);
+	this.resultspectrum = this.deisotoper.deisotopeMS(massspectrum, modus);
     }
 
     public String[] getDOT() {
-	String[] dotgraphs = new String[this.deisotoper.getIcgList().size()];
+	String[] dotgraphs = new String[this.deisotoper.getIsotopicClusterGraphList().size()];
 
 	int i = 0;
-	for (IsotopicClusterGraph icg : this.deisotoper.getIcgList()) {
-	    dotgraphs[i] = icg.toDOTGraph();
+	for (IsotopicClusterGraph isotopicclustergraph : this.deisotoper.getIsotopicClusterGraphList()) {
+	    dotgraphs[i] = isotopicclustergraph.toDOTGraph();
 	    i++;
 	}
 
@@ -101,48 +101,49 @@ public String getAnnotatedSpectrum() {
     }
 
     public String getSummary() {
-	MassSpectrum ms = this.massSpectrum;
+	MassSpectrum massspectrum = this.massspectrum;
 	int numberis = 0;
 	int numberic = 0;
 	int numberipeaks = 0;
 	int numberpeaks = 0;
 
-	numberpeaks += ms.getMz().size();
+	numberpeaks += massspectrum.getMz().size();
 
-	IsotopicMassSpectrum ims = new IsotopicMassSpectrum(ms, this.deisotoper.getConfiguration().getDelta(),
-		this.deisotoper.getConfiguration());
+	IsotopicMassSpectrum isotopicmassspectrum = new IsotopicMassSpectrum(massspectrum,
+		this.deisotoper.getConfiguration().getDelta(), this.deisotoper.getConfiguration(), this.deisotoper);
 
-	numberis += ims.getIsotopicMassSpectrum().size();
+	numberis += isotopicmassspectrum.getIsotopicMassSpectrum().size();
 
-	for (IsotopicSet is : ims.getIsotopicMassSpectrum()) {
-	    numberic += is.getIsotopicSet().size();
+	for (IsotopicSet isotopicset : isotopicmassspectrum.getIsotopicMassSpectrum()) {
+	    numberic += isotopicset.getIsotopicSet().size();
 	    List<Peak> peakic = new ArrayList<>();
 
-	    for (IsotopicCluster ic : is.getIsotopicSet()) {
-		if (ic.getIsotopicCluster() != null) {
-		    peakic.addAll(ic.getIsotopicCluster());
+	    for (IsotopicCluster isotopiccluster : isotopicset.getIsotopicSet()) {
+		if (isotopiccluster.getIsotopicCluster() != null) {
+		    peakic.addAll(isotopiccluster.getIsotopicCluster());
 		}
 	    }
 
-	    Set<Double> titles = new HashSet<Double>();
+	    Set<Double> set = new HashSet<Double>();
 	    List<Peak> result = new ArrayList<Peak>();
 
-	    for (Peak p : peakic) {
-		if (titles.add(p.getMz())) {
-		    result.add(p);
+	    for (Peak peak : peakic) {
+		if (set.add(peak.getMz())) {
+		    result.add(peak);
 		}
 	    }
 
 	    numberipeaks += result.size();
 	}
 
-	StringBuilder sb = new StringBuilder();
+	StringBuilder stringbuilder = new StringBuilder();
 	String linesep = System.getProperty("line.separator");
-	sb.append("NumberOfIsotopicSets,NumberOfIsotopicClusters,NumberOfPeaksInIsotopicClusters,NumberOfPeaks")
+	stringbuilder
+		.append("NumberOfIsotopicSets,NumberOfIsotopicClusters,NumberOfPeaksInIsotopicClusters,NumberOfPeaks")
 		.append(linesep);
-	sb.append(numberis).append(",").append(numberic).append(",").append(numberipeaks).append(",")
+	stringbuilder.append(numberis).append(",").append(numberic).append(",").append(numberipeaks).append(",")
 		.append(numberpeaks).append(linesep);
 
-	return sb.toString();
+	return stringbuilder.toString();
     }
 }
\ No newline at end of file
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/FeaturesBasedDeisotopingMethodR.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/FeaturesBasedDeisotopingMethodR.java
index 5c2eab6..36c48df 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/FeaturesBasedDeisotopingMethodR.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/FeaturesBasedDeisotopingMethodR.java
@@ -6,20 +6,10 @@
  */
 
 import java.util.ArrayList;
-import java.util.HashSet;
 
 import java.util.List;
-import java.util.Set;
 
-import ch.fgcz.proteomics.dto.MassSpectrometryMeasurement;
-import ch.fgcz.proteomics.dto.MassSpectrum;
 import ch.fgcz.proteomics.fbdm.Configuration;
-import ch.fgcz.proteomics.fbdm.IsotopicClusterGraph;
-import ch.fgcz.proteomics.fbdm.IsotopicMassSpectrum;
-import ch.fgcz.proteomics.fbdm.IsotopicSet;
-import ch.fgcz.proteomics.fbdm.IsotopicCluster;
-import ch.fgcz.proteomics.fbdm.Peak;
-import ch.fgcz.proteomics.fbdm.Peaklist;
 
 public class FeaturesBasedDeisotopingMethodR {
     // public static MassSpectrometryMeasurement
@@ -59,51 +49,53 @@ public class FeaturesBasedDeisotopingMethodR {
     // return icg.toDOTGraph();
     // }
 
-    public static String getStatistic(MassSpectrometryMeasurement msm, Configuration config) {
-	int numberms = msm.getMSlist().size();
-	int numberis = 0;
-	int numberic = 0;
-	int numberipeaks = 0;
-	int numberpeaks = 0;
-
-	for (MassSpectrum ms : msm.getMSlist()) {
-	    numberpeaks += ms.getMz().size();
-
-	    IsotopicMassSpectrum ims = new IsotopicMassSpectrum(ms, config.getDelta(), config);
-
-	    numberis += ims.getIsotopicMassSpectrum().size();
-
-	    for (IsotopicSet is : ims.getIsotopicMassSpectrum()) {
-		numberic += is.getIsotopicSet().size();
-		List<Peak> peakic = new ArrayList<>();
-
-		for (IsotopicCluster ic : is.getIsotopicSet()) {
-		    peakic.addAll(ic.getIsotopicCluster());
-		}
-
-		Set<Double> titles = new HashSet<Double>();
-		List<Peak> result = new ArrayList<Peak>();
-
-		for (Peak p : peakic) {
-		    if (titles.add(p.getMz())) {
-			result.add(p);
-		    }
-		}
-
-		numberipeaks += result.size();
-	    }
-	}
-
-	StringBuilder sb = new StringBuilder();
-	String linesep = System.getProperty("line.separator");
-	sb.append(
-		"NumberOfMassSpectra,NumberOfIsotopicSets,NumberOfIsotopicClusters,NumberOfPeaksInIsotopicClusters,NumberOfPeaks")
-		.append(linesep);
-	sb.append(numberms).append(",").append(numberis).append(",").append(numberic).append(",").append(numberipeaks)
-		.append(",").append(numberpeaks).append(linesep);
-
-	return sb.toString();
-    }
+    // public static String getStatistic(MassSpectrometryMeasurement msm,
+    // Configuration config) {
+    // int numberms = msm.getMSlist().size();
+    // int numberis = 0;
+    // int numberic = 0;
+    // int numberipeaks = 0;
+    // int numberpeaks = 0;
+    //
+    // for (MassSpectrum ms : msm.getMSlist()) {
+    // numberpeaks += ms.getMz().size();
+    //
+    // IsotopicMassSpectrum ims = new IsotopicMassSpectrum(ms, config.getDelta(),
+    // config);
+    //
+    // numberis += ims.getIsotopicMassSpectrum().size();
+    //
+    // for (IsotopicSet is : ims.getIsotopicMassSpectrum()) {
+    // numberic += is.getIsotopicSet().size();
+    // List<Peak> peakic = new ArrayList<>();
+    //
+    // for (IsotopicCluster ic : is.getIsotopicSet()) {
+    // peakic.addAll(ic.getIsotopicCluster());
+    // }
+    //
+    // Set<Double> titles = new HashSet<Double>();
+    // List<Peak> result = new ArrayList<Peak>();
+    //
+    // for (Peak p : peakic) {
+    // if (titles.add(p.getMz())) {
+    // result.add(p);
+    // }
+    // }
+    //
+    // numberipeaks += result.size();
+    // }
+    // }
+    //
+    // StringBuilder sb = new StringBuilder();
+    // String linesep = System.getProperty("line.separator");
+    // sb.append(
+    // "NumberOfMassSpectra,NumberOfIsotopicSets,NumberOfIsotopicClusters,NumberOfPeaksInIsotopicClusters,NumberOfPeaks")
+    // .append(linesep);
+    // sb.append(numberms).append(",").append(numberis).append(",").append(numberic).append(",").append(numberipeaks)
+    // .append(",").append(numberpeaks).append(linesep);
+    //
+    // return sb.toString();
+    // }
 
     public static Configuration createConfigurationR(double[] aa, double F1, double F2, double F3, double F4, double F5,
 	    double DELTA, double ERRORTOLERANCE, double DISTANCE, double NOISE, boolean DECHARGE) {
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/MascotGenericFormatR.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/MascotGenericFormatR.java
index 37e3442..6d99d89 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/MascotGenericFormatR.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/MascotGenericFormatR.java
@@ -10,11 +10,11 @@
 import ch.fgcz.proteomics.mgf.WriteMGF;
 
 public class MascotGenericFormatR {
-    public static MassSpectrometryMeasurement readR(String file) {
-	return ReadMGF.read(file);
+    public static MassSpectrometryMeasurement readR(String filename) {
+	return ReadMGF.read(filename);
     }
 
-    public static boolean writeR(String file, MassSpectrometryMeasurement msm) {
-	return WriteMGF.write(file, msm);
+    public static boolean writeR(String filename, MassSpectrometryMeasurement massspectrometrymeasurement) {
+	return WriteMGF.write(filename, massspectrometrymeasurement);
     }
 }
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/UtilitiesR.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/UtilitiesR.java
index 706feb5..79c2d63 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/UtilitiesR.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/R/UtilitiesR.java
@@ -11,17 +11,17 @@
 import ch.fgcz.proteomics.utilities.Summary;
 
 public class UtilitiesR {
-    public static double[] findNNR(double[] vec, double[] q) {
-	return FindNearestNeighbor.findNN(vec, q);
+    public static double[] findNNR(double[] vector, double[] query) {
+	return FindNearestNeighbor.findNN(vector, query);
     }
 
-    public static String summaryMSMR(MassSpectrometryMeasurement m) {
-	return Summary.makeSummary(m);
+    public static String summaryMSMR(MassSpectrometryMeasurement massspectrometrymeasurement) {
+	return Summary.makeSummary(massspectrometrymeasurement);
     }
 
-    public static String summaryMSR(MassSpectrum m) {
+    public static String summaryMSR(MassSpectrum massspectrum) {
 	MassSpectrometryMeasurement msm = new MassSpectrometryMeasurement("");
-	msm.getMSlist().add(m);
+	msm.getMSlist().add(massspectrum);
 
 	return Summary.makeSummary(msm);
     }
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/Version.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/Version.java
index 9eb46e8..596a61f 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/Version.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/Version.java
@@ -7,11 +7,11 @@
 
 public class Version {
     private static String versionOfDTO() {
-	return "Java Package: DTO, Date: 2017-11-16, Author: Lucas Schmidt";
+	return "Java Package: DTO, Date: 2017-11-21, Author: Lucas Schmidt";
     }
 
     private static String versionOfFBDM() {
-	return "Java Package: FBDM, Date: 2017-11-20, Author: Lucas Schmidt";
+	return "Java Package: FBDM, Date: 2017-11-21, Author: Lucas Schmidt";
     }
 
     private static String versionOfMSPY() {
@@ -23,7 +23,7 @@ private static String versionOfMGF() {
     }
 
     private static String versionOfRAdapter() {
-	return "Java Package: RAdapter, Date: 2017-11-20, Author: Lucas Schmidt";
+	return "Java Package: RAdapter, Date: 2017-11-21, Author: Lucas Schmidt";
     }
 
     private static String versionOfUtilities() {
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/dto/MassSpectrometricMeasurementSerializer.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/dto/MassSpectrometricMeasurementSerializer.java
index 87496c9..4f0f496 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/dto/MassSpectrometricMeasurementSerializer.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/dto/MassSpectrometricMeasurementSerializer.java
@@ -15,10 +15,10 @@
 import com.google.gson.reflect.TypeToken;
 
 public class MassSpectrometricMeasurementSerializer {
-    public static String serializeToJson(String filename, MassSpectrometryMeasurement msm) {
+    public static String serializeToJson(String filename, MassSpectrometryMeasurement massspectrometrymeasurement) {
 	Gson gson = new Gson();
 
-	String data = gson.toJson(msm);
+	String data = gson.toJson(massspectrometrymeasurement);
 
 	try (PrintWriter out = new PrintWriter(filename)) {
 	    out.println(data);
@@ -35,15 +35,15 @@ public static MassSpectrometryMeasurement deserializeFromJson(String filename) {
 	String data = null;
 
 	try (BufferedReader br = new BufferedReader(new FileReader(filename))) {
-	    StringBuilder sb = new StringBuilder();
+	    StringBuilder stringbuilder = new StringBuilder();
 	    String line = br.readLine();
 
 	    while (line != null) {
-		sb.append(line);
-		sb.append(System.lineSeparator());
+		stringbuilder.append(line);
+		stringbuilder.append(System.lineSeparator());
 		line = br.readLine();
 	    }
-	    data = sb.toString();
+	    data = stringbuilder.toString();
 	} catch (FileNotFoundException e) {
 	    e.printStackTrace();
 	} catch (IOException e) {
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/dto/MassSpectrometryMeasurement.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/dto/MassSpectrometryMeasurement.java
index 11e127c..83daf7e 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/dto/MassSpectrometryMeasurement.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/dto/MassSpectrometryMeasurement.java
@@ -9,7 +9,7 @@
 import java.util.List;
 
 public class MassSpectrometryMeasurement {
-    private List<MassSpectrum> mslist = new ArrayList<>();
+    private List<MassSpectrum> massspectrumlist = new ArrayList<>();
     private String source;
 
     public String getSource() {
@@ -21,11 +21,11 @@ public void setSource(String source) {
     }
 
     public List<MassSpectrum> getMSlist() {
-	return mslist;
+	return massspectrumlist;
     }
 
-    public void setMSlist(List<MassSpectrum> list) {
-	this.mslist = list;
+    public void setMSlist(List<MassSpectrum> massspectrumlist) {
+	this.massspectrumlist = massspectrumlist;
     }
 
     public MassSpectrometryMeasurement(String source) {
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Deisotoper.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Deisotoper.java
index ed47e28..361e9dd 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Deisotoper.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Deisotoper.java
@@ -9,16 +9,14 @@
 import java.util.Collections;
 import java.util.List;
 
-import org.jgrapht.GraphPath; // TODO (LS): - remove this dependency
-
 import ch.fgcz.proteomics.dto.MassSpectrometryMeasurement;
 import ch.fgcz.proteomics.dto.MassSpectrum;
 import ch.fgcz.proteomics.utilities.Sort;
 
 public class Deisotoper {
     private Configuration config;
-    private List<IsotopicClusterGraph> icglist = new ArrayList<>();
-    private String annotatedSpectrum;
+    private List<IsotopicClusterGraph> isotopicclustergraphlist = new ArrayList<>();
+    private String annotatedspectrum;
 
     public Configuration getConfiguration() {
 	return config;
@@ -28,182 +26,166 @@ public void setConfiguration(Configuration config) {
 	this.config = config;
     }
 
-	// TODO (LS): do not use acronyms
-    public List<IsotopicClusterGraph> getIcgList() {
-	return icglist;
+    public List<IsotopicClusterGraph> getIsotopicClusterGraphList() {
+	return isotopicclustergraphlist;
     }
 
     public String getAnnotatedSpectrum() {
-	return annotatedSpectrum;
+	return annotatedspectrum;
     }
 
-    // TODO (LS): not used remove
-    public MassSpectrometryMeasurement deisotopeMSM(MassSpectrometryMeasurement input, String modus,
-	    Configuration config) {
-	MassSpectrometryMeasurement output = new MassSpectrometryMeasurement(input.getSource());
+    public void setAnnotatedSpectrum(String annotatedspectrum) {
+	this.annotatedspectrum = annotatedspectrum;
+    }
+
+    public MassSpectrometryMeasurement deisotopeMSM(MassSpectrometryMeasurement massspectrometrymeasurementin,
+	    String modus, Configuration config) {
+	MassSpectrometryMeasurement massspectrometrymeasurementout = new MassSpectrometryMeasurement(
+		massspectrometrymeasurementin.getSource());
 
 	this.config = config;
 
-	for (MassSpectrum ms : input.getMSlist()) {
-	    output.getMSlist().add(deisotopeMS(ms, modus));
+	for (MassSpectrum massspectrum : massspectrometrymeasurementin.getMSlist()) {
+	    massspectrometrymeasurementout.getMSlist().add(deisotopeMS(massspectrum, modus));
 	}
 
-	return output;
+	return massspectrometrymeasurementout;
     }
 
-    // TODO (LS) :
-    public MassSpectrum deisotopeMS(MassSpectrum massSpectrum, String modus) {
-	IsotopicMassSpectrum ims = new IsotopicMassSpectrum(massSpectrum, this.config.getDelta(), this.config);
-
-	saveAnnotatedSpectrum(ims);
+    public MassSpectrum deisotopeMS(MassSpectrum massspectrum, String modus) {
+	IsotopicMassSpectrum isotopicmassspectrum = new IsotopicMassSpectrum(massspectrum, this.config.getDelta(),
+		this.config, this);
 
-	//TODO (LS) : move this method to IsotopicSet
-	ListMassSpectrum list = makeGraph(massSpectrum, ims, modus);
+	// TODO (LS) : move this method to IsotopicSet
+	ListMassSpectrum listmassspectrumaggregated = aggretaion(massspectrum, isotopicmassspectrum, modus);
 
-	ListMassSpectrum list3 = decharge(list, this.config);
+	ListMassSpectrum listmassspectrumdecharged = decharge(listmassspectrumaggregated, this.config);
 
-	Sort.keySort(list3.getMz(), list3.getMz(), list3.getIntensity(), list3.getIsotope(), list3.getCharge());
+	Sort.keySort(listmassspectrumdecharged.getMz(), listmassspectrumdecharged.getMz(),
+		listmassspectrumdecharged.getIntensity(), listmassspectrumdecharged.getIsotope(),
+		listmassspectrumdecharged.getCharge());
 
-	MassSpectrum msdeisotoped = noiseFiltering(massSpectrum, list3, this.config);
+	MassSpectrum massspectrumdeisotoped = noiseFiltering(massspectrum, listmassspectrumdecharged, this.config);
 
-	return msdeisotoped;
+	return massspectrumdeisotoped;
     }
 
-    private MassSpectrum noiseFiltering(MassSpectrum massSpectrum, ListMassSpectrum list, Configuration config) {
-	MassSpectrum msdeisotoped;
+    private MassSpectrum noiseFiltering(MassSpectrum massspectrum, ListMassSpectrum listmassspectrum,
+	    Configuration config) {
+	MassSpectrum massspectrundeisotoped;
+
 	if (config.getNoise() != 0) {
-	    double threshold = Collections.max(list.getIntensity()) * config.getNoise() / 100;
+	    double threshold = Collections.max(listmassspectrum.getIntensity()) * config.getNoise() / 100;
 
 	    List<Double> mz5 = new ArrayList<>();
 	    List<Double> intensity5 = new ArrayList<>();
 	    List<Double> isotope5 = new ArrayList<>();
 	    List<Integer> charge5 = new ArrayList<>();
 
-	    for (int i = 0; i < list.getIntensity().size(); i++) {
-		if (threshold < list.getIntensity().get(i)) {
-		    mz5.add(list.getMz().get(i));
-		    intensity5.add(list.getIntensity().get(i));
-		    isotope5.add(list.getIsotope().get(i));
-		    charge5.add(list.getCharge().get(i));
+	    for (int i = 0; i < listmassspectrum.getIntensity().size(); i++) {
+		if (threshold < listmassspectrum.getIntensity().get(i)) {
+		    mz5.add(listmassspectrum.getMz().get(i));
+		    intensity5.add(listmassspectrum.getIntensity().get(i));
+		    isotope5.add(listmassspectrum.getIsotope().get(i));
+		    charge5.add(listmassspectrum.getCharge().get(i));
 		}
 	    }
 
-	    msdeisotoped = new MassSpectrum(massSpectrum.getTyp(), massSpectrum.getSearchEngine(), mz5, intensity5, massSpectrum.getPeptideMass(),
-		    massSpectrum.getRt(), massSpectrum.getChargeState(), massSpectrum.getId(), charge5, isotope5);
+	    massspectrundeisotoped = new MassSpectrum(massspectrum.getTyp(), massspectrum.getSearchEngine(), mz5,
+		    intensity5, massspectrum.getPeptideMass(), massspectrum.getRt(), massspectrum.getChargeState(),
+		    massspectrum.getId(), charge5, isotope5);
 	} else {
-	    msdeisotoped = new MassSpectrum(massSpectrum.getTyp(), massSpectrum.getSearchEngine(), list.getMz(), list.getIntensity(),
-		    massSpectrum.getPeptideMass(), massSpectrum.getRt(), massSpectrum.getChargeState(), massSpectrum.getId(), list.getCharge(),
-		    list.getIsotope());
+	    massspectrundeisotoped = new MassSpectrum(massspectrum.getTyp(), massspectrum.getSearchEngine(),
+		    listmassspectrum.getMz(), listmassspectrum.getIntensity(), massspectrum.getPeptideMass(),
+		    massspectrum.getRt(), massspectrum.getChargeState(), massspectrum.getId(),
+		    listmassspectrum.getCharge(), listmassspectrum.getIsotope());
 	}
-	return msdeisotoped;
-    }
 
+	return massspectrundeisotoped;
+    }
 
-    // TODO (LS) operations on paths should only happen in IsotopicSet.
-    private ListMassSpectrum makeGraph(MassSpectrum input, IsotopicMassSpectrum ims, String modus) {
-	this.icglist.removeAll(this.icglist);
+    private ListMassSpectrum aggretaion(MassSpectrum massspectrumin, IsotopicMassSpectrum isotopicmassspectrum,
+	    String modus) {
+	this.isotopicclustergraphlist.removeAll(this.isotopicclustergraphlist);
 
-	ListMassSpectrum list = new ListMassSpectrum();
+	ListMassSpectrum listmassspectrumaggregated = new ListMassSpectrum();
 	List<Double> mz = new ArrayList<>();
 
-	for (IsotopicSet is : ims.getIsotopicMassSpectrum()) {
+	for (IsotopicSet isotopicset : isotopicmassspectrum.getIsotopicMassSpectrum()) {
 
-	    GraphPath<IsotopicCluster, Connection> bp = is.getBestPath();
+	    List<IsotopicCluster> bestpath = isotopicset.getBestPath();
 
-	    this.icglist.add(is.getIcg());
+	    this.isotopicclustergraphlist.add(isotopicset.getIsotopicClusterGraph());
 
-	    ListMassSpectrum list2 = new ListMassSpectrum();
+	    ListMassSpectrum listmassspectrumaggregated2 = new ListMassSpectrum();
 
 	    List<Double> mz2 = new ArrayList<>();
 
-	    for (IsotopicCluster cluster : bp.getVertexList()) {
+	    for (IsotopicCluster cluster : bestpath) {
 		if (cluster.getIsotopicCluster() != null) {
-		    for (Peak p : cluster.getIsotopicCluster()) {
-			mz2.add(p.getMz());
+		    for (Peak peak : cluster.getIsotopicCluster()) {
+			mz2.add(peak.getMz());
 		    }
 
 		    cluster.aggregation(modus);
 
 		    int position = 1;
-		    for (Peak p : cluster.getIsotopicCluster()) {
-			list2.getMz().add(p.getMz());
-			list2.getIntensity().add(p.getIntensity());
-			list2.getIsotope().add((double) position);
-			list2.getCharge().add(cluster.getCharge());
+		    for (Peak peak : cluster.getIsotopicCluster()) {
+			listmassspectrumaggregated2.getMz().add(peak.getMz());
+			listmassspectrumaggregated2.getIntensity().add(peak.getIntensity());
+			listmassspectrumaggregated2.getIsotope().add((double) position);
+			listmassspectrumaggregated2.getCharge().add(cluster.getCharge());
 			position++;
 		    }
 		}
 	    }
 
-	    list.getMz().addAll(list2.getMz());
-	    list.getIntensity().addAll(list2.getIntensity());
-	    list.getIsotope().addAll(list2.getIsotope());
-	    list.getCharge().addAll(list2.getCharge());
+	    listmassspectrumaggregated.getMz().addAll(listmassspectrumaggregated2.getMz());
+	    listmassspectrumaggregated.getIntensity().addAll(listmassspectrumaggregated2.getIntensity());
+	    listmassspectrumaggregated.getIsotope().addAll(listmassspectrumaggregated2.getIsotope());
+	    listmassspectrumaggregated.getCharge().addAll(listmassspectrumaggregated2.getCharge());
 
 	    mz.addAll(mz2);
 	}
 
-	for (int i = 0; i < input.getMz().size(); i++) {
-	    if (!mz.contains(input.getMz().get(i))) {
-		list.getMz().add(input.getMz().get(i));
-		list.getIntensity().add(input.getIntensity().get(i));
-		list.getIsotope().add(-1.0);
-		list.getCharge().add(-1);
-	    }
-	}
-
-	return list;
-    }
-
-    // TODO (LS) This is a method of the class IsotopicMassSpectrum
-    private void saveAnnotatedSpectrum(IsotopicMassSpectrum ims) {
-	this.annotatedSpectrum = null;
-
-	StringBuilder sb = new StringBuilder();
-	String linesep = System.getProperty("line.separator");
-
-	sb.append("IsotopicSet,IsotopicCluster,Peak,Charge,mZ,Intensity").append(linesep);
-
-	for (IsotopicSet is : ims.getIsotopicMassSpectrum()) {
-	    for (IsotopicCluster ic : is.getIsotopicSet()) {
-		if (ic.getIsotopicCluster() != null) {
-		    for (Peak p : ic.getIsotopicCluster()) {
-			sb.append(is.getSetID()).append(",").append(ic.getClusterID()).append(",").append(p.getPeakID())
-				.append(",").append(ic.getCharge()).append(",").append(p.getMz()).append(",")
-				.append(p.getIntensity()).append(linesep);
-		    }
-		}
+	for (int i = 0; i < massspectrumin.getMz().size(); i++) {
+	    if (!mz.contains(massspectrumin.getMz().get(i))) {
+		listmassspectrumaggregated.getMz().add(massspectrumin.getMz().get(i));
+		listmassspectrumaggregated.getIntensity().add(massspectrumin.getIntensity().get(i));
+		listmassspectrumaggregated.getIsotope().add(-1.0);
+		listmassspectrumaggregated.getCharge().add(-1);
 	    }
 	}
 
-	this.annotatedSpectrum = sb.toString();
+	return listmassspectrumaggregated;
     }
 
-    private ListMassSpectrum decharge(ListMassSpectrum list, Configuration config) {
-	ListMassSpectrum list2 = new ListMassSpectrum();
+    private ListMassSpectrum decharge(ListMassSpectrum listmassspectrum, Configuration config) {
+	ListMassSpectrum listmassspectrumdecharged = new ListMassSpectrum();
 
 	if (config.isDecharge() == true) {
-	    for (int i = 0; i < list.getMz().size(); i++) {
-		if (list.getCharge().get(i) > 1) {
-		    list2.getMz().add(list.getMz().get(i) * list.getCharge().get(i)
-			    - (list.getCharge().get(i) - 1) * config.getH_MASS());
-		    list2.getIntensity().add(list.getIntensity().get(i));
-		    list2.getIsotope().add(list.getIsotope().get(i));
-		    list2.getCharge().add(1);
+	    for (int i = 0; i < listmassspectrum.getMz().size(); i++) {
+		if (listmassspectrum.getCharge().get(i) > 1) {
+		    listmassspectrumdecharged.getMz()
+			    .add(listmassspectrum.getMz().get(i) * listmassspectrum.getCharge().get(i)
+				    - (listmassspectrum.getCharge().get(i) - 1) * config.getH_MASS());
+		    listmassspectrumdecharged.getIntensity().add(listmassspectrum.getIntensity().get(i));
+		    listmassspectrumdecharged.getIsotope().add(listmassspectrum.getIsotope().get(i));
+		    listmassspectrumdecharged.getCharge().add(1);
 		} else {
-		    list2.getMz().add(list.getMz().get(i));
-		    list2.getIntensity().add(list.getIntensity().get(i));
-		    list2.getIsotope().add(list.getIsotope().get(i));
-		    list2.getCharge().add(list.getCharge().get(i));
+		    listmassspectrumdecharged.getMz().add(listmassspectrum.getMz().get(i));
+		    listmassspectrumdecharged.getIntensity().add(listmassspectrum.getIntensity().get(i));
+		    listmassspectrumdecharged.getIsotope().add(listmassspectrum.getIsotope().get(i));
+		    listmassspectrumdecharged.getCharge().add(listmassspectrum.getCharge().get(i));
 		}
 	    }
 	} else {
-	    list2.getMz().addAll(list.getMz());
-	    list2.getIntensity().addAll(list.getIntensity());
-	    list2.getIsotope().addAll(list.getIsotope());
-	    list2.getCharge().addAll(list.getCharge());
+	    listmassspectrumdecharged.getMz().addAll(listmassspectrum.getMz());
+	    listmassspectrumdecharged.getIntensity().addAll(listmassspectrum.getIntensity());
+	    listmassspectrumdecharged.getIsotope().addAll(listmassspectrum.getIsotope());
+	    listmassspectrumdecharged.getCharge().addAll(listmassspectrum.getCharge());
 	}
 
-	return list2;
+	return listmassspectrumdecharged;
     }
 }
\ No newline at end of file
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicCluster.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicCluster.java
index 6984930..25431f1 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicCluster.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicCluster.java
@@ -77,10 +77,10 @@ public IsotopicCluster aggregateHighest() {
 	double minint = 0;
 	double minmz = 0;
 
-	for (Peak p : this.isotopiccluster) {
-	    if (p.getIntensity() > minint) {
-		minint = p.getIntensity();
-		minmz = p.getMz();
+	for (Peak peak : this.isotopiccluster) {
+	    if (peak.getIntensity() > minint) {
+		minint = peak.getIntensity();
+		minmz = peak.getMz();
 	    }
 	}
 
@@ -98,8 +98,8 @@ public IsotopicCluster aggregateHighest() {
 
     private double sumIntensity() {
 	double intensitysum = 0;
-	for (Peak p : this.isotopiccluster) {
-	    intensitysum += p.getIntensity();
+	for (Peak peak : this.isotopiccluster) {
+	    intensitysum += peak.getIntensity();
 	}
 
 	return intensitysum;
@@ -119,16 +119,16 @@ public IsotopicCluster aggregation(String modus) {
 
     @Override
     public String toString() {
-	StringBuilder sb = new StringBuilder();
-	sb.append("(" + this.clusterID + ") [ ");
+	StringBuilder stringbuilder = new StringBuilder();
+	stringbuilder.append("(" + this.clusterID + ") [ ");
 	if (this.isotopiccluster == null) {
 	    return this.status;
 	}
 	for (Peak p : this.isotopiccluster) {
-	    sb.append(p.getMz() + " ");
+	    stringbuilder.append(p.getMz() + " ");
 	}
-	sb.append("]");
-	return sb.toString();
+	stringbuilder.append("]");
+	return stringbuilder.toString();
     }
 
     private static void rangeCheck(List<Peak> peaks, Configuration config, int charge) throws Exception {
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicClusterGraph.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicClusterGraph.java
index 70154a8..08c49a6 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicClusterGraph.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicClusterGraph.java
@@ -15,7 +15,7 @@
 import java.util.Set;
 
 public class IsotopicClusterGraph {
-    private double min = Double.MAX_VALUE;
+    private double minimum = Double.MAX_VALUE;
     private DefaultDirectedWeightedGraph<IsotopicCluster, Connection> isotopicclustergraph = new DefaultDirectedWeightedGraph<IsotopicCluster, Connection>(
 	    Connection.class);
 
@@ -28,182 +28,199 @@ public void setIsotopicclustergraph(
 	this.isotopicclustergraph = isotopicclustergraph;
     }
 
-    public GraphPath<IsotopicCluster, Connection> bestPath(IsotopicCluster source, IsotopicCluster sink) {
-	KShortestPaths<IsotopicCluster, Connection> paths = new KShortestPaths<>(this.isotopicclustergraph, 999999);
+    public GraphPath<IsotopicCluster, Connection> bestPath(IsotopicCluster startcluster, IsotopicCluster endcluster) {
+	KShortestPaths<IsotopicCluster, Connection> allpaths = new KShortestPaths<>(this.isotopicclustergraph, 999999);
 
-	List<GraphPath<IsotopicCluster, Connection>> path = paths.getPaths(source, sink);
+	List<GraphPath<IsotopicCluster, Connection>> paths = allpaths.getPaths(startcluster, endcluster);
 
 	Set<Double> weights = new HashSet<Double>();
-	for (GraphPath<IsotopicCluster, Connection> p : path) {
-	    weights.add(p.getWeight());
+	for (GraphPath<IsotopicCluster, Connection> path : paths) {
+	    weights.add(path.getWeight());
 	}
-	if (weights.size() == 1 && path.size() != 1) {
+	if (weights.size() == 1 && paths.size() != 1) {
 	    System.err.println(
 		    "WARNING: All scores are the same, therefore there is no valid best path! Please check if your input mass spectrum is correct! This could have a minimal impact on the results.");
 	}
 
-	return path.get(path.size() - 1);
+	return paths.get(paths.size() - 1);
     }
 
     public String toDOTGraph() {
-	StringBuilder sb = new StringBuilder();
+	StringBuilder stringbuilder = new StringBuilder();
 	String linesep = System.getProperty("line.separator");
 
-	sb.append("digraph {").append(linesep);
-	sb.append("rankdir=LR;").append(linesep);
-	sb.append("node [shape=box];").append(linesep);
-
-	for (Connection e : this.isotopicclustergraph.edgeSet()) {
-	    if (this.isotopicclustergraph.getEdgeSource(e).getIsotopicCluster() != null
-		    && this.isotopicclustergraph.getEdgeTarget(e).getIsotopicCluster() != null) {
-		sb.append("\"(" + this.isotopicclustergraph.getEdgeSource(e).getClusterID() + ") [ ");
-		for (Peak x : this.isotopicclustergraph.getEdgeSource(e).getIsotopicCluster()) {
-		    sb.append(" (" + x.getPeakID() + ") " + Math.round(x.getMz() * 100d) / 100d + " ");
+	stringbuilder.append("digraph {").append(linesep);
+	stringbuilder.append("rankdir=LR;").append(linesep);
+	stringbuilder.append("node [shape=box];").append(linesep);
+
+	for (Connection connection : this.isotopicclustergraph.edgeSet()) {
+	    if (this.isotopicclustergraph.getEdgeSource(connection).getIsotopicCluster() != null
+		    && this.isotopicclustergraph.getEdgeTarget(connection).getIsotopicCluster() != null) {
+		stringbuilder
+			.append("\"(" + this.isotopicclustergraph.getEdgeSource(connection).getClusterID() + ") [ ");
+		for (Peak peak : this.isotopicclustergraph.getEdgeSource(connection).getIsotopicCluster()) {
+		    stringbuilder.append(" (" + peak.getPeakID() + ") " + Math.round(peak.getMz() * 100d) / 100d + " ");
 		}
-		sb.append("] z:" + this.isotopicclustergraph.getEdgeSource(e).getCharge() + "\" -> \"("
-			+ this.isotopicclustergraph.getEdgeTarget(e).getClusterID() + ") [ ");
-		for (Peak x : this.isotopicclustergraph.getEdgeTarget(e).getIsotopicCluster()) {
-		    sb.append(" (" + x.getPeakID() + ") " + Math.round(x.getMz() * 100d) / 100d + " ");
+		stringbuilder.append("] z:" + this.isotopicclustergraph.getEdgeSource(connection).getCharge()
+			+ "\" -> \"(" + this.isotopicclustergraph.getEdgeTarget(connection).getClusterID() + ") [ ");
+		for (Peak peak : this.isotopicclustergraph.getEdgeTarget(connection).getIsotopicCluster()) {
+		    stringbuilder.append(" (" + peak.getPeakID() + ") " + Math.round(peak.getMz() * 100d) / 100d + " ");
 		}
-		sb.append("] z:" + this.isotopicclustergraph.getEdgeTarget(e).getCharge() + "\"")
-			.append("[color=\"" + e.getColor() + "\",label=\"" + Math.round(e.getScore() * 10000d) / 10000d
-				+ "\",weight=\"" + e.getScore() + "\"];")
+		stringbuilder.append("] z:" + this.isotopicclustergraph.getEdgeTarget(connection).getCharge() + "\"")
+			.append("[color=\"" + connection.getColor() + "\",label=\""
+				+ Math.round(connection.getScore() * 10000d) / 10000d + "\",weight=\""
+				+ connection.getScore() + "\"];")
 			.append(linesep);
-	    } else if (this.isotopicclustergraph.getEdgeSource(e).getIsotopicCluster() == null
-		    && this.isotopicclustergraph.getEdgeTarget(e).getIsotopicCluster() != null) {
-		sb.append(this.isotopicclustergraph.getEdgeSource(e).getStatus());
-		sb.append(" -> \"(" + this.isotopicclustergraph.getEdgeTarget(e).getClusterID() + ") [ ");
-		for (Peak x : this.isotopicclustergraph.getEdgeTarget(e).getIsotopicCluster()) {
-		    sb.append(" (" + x.getPeakID() + ") " + Math.round(x.getMz() * 100d) / 100d + " ");
+	    } else if (this.isotopicclustergraph.getEdgeSource(connection).getIsotopicCluster() == null
+		    && this.isotopicclustergraph.getEdgeTarget(connection).getIsotopicCluster() != null) {
+		stringbuilder.append(this.isotopicclustergraph.getEdgeSource(connection).getStatus());
+		stringbuilder.append(
+			" -> \"(" + this.isotopicclustergraph.getEdgeTarget(connection).getClusterID() + ") [ ");
+		for (Peak peak : this.isotopicclustergraph.getEdgeTarget(connection).getIsotopicCluster()) {
+		    stringbuilder.append(" (" + peak.getPeakID() + ") " + Math.round(peak.getMz() * 100d) / 100d + " ");
 		}
-		sb.append("] z:" + this.isotopicclustergraph.getEdgeTarget(e).getCharge() + "\"")
-			.append("[color=\"" + e.getColor() + "\",label=\"" + Math.round(e.getScore() * 10000d) / 10000d
-				+ "\",weight=\"" + e.getScore() + "\"];")
+		stringbuilder.append("] z:" + this.isotopicclustergraph.getEdgeTarget(connection).getCharge() + "\"")
+			.append("[color=\"" + connection.getColor() + "\",label=\""
+				+ Math.round(connection.getScore() * 10000d) / 10000d + "\",weight=\""
+				+ connection.getScore() + "\"];")
 			.append(linesep);
-	    } else if (this.isotopicclustergraph.getEdgeTarget(e).getIsotopicCluster() == null
-		    && this.isotopicclustergraph.getEdgeSource(e).getIsotopicCluster() != null) {
-		sb.append("\"(" + this.isotopicclustergraph.getEdgeSource(e).getClusterID() + ") [ ");
-		for (Peak x : this.isotopicclustergraph.getEdgeSource(e).getIsotopicCluster()) {
-		    sb.append(" (" + x.getPeakID() + ") " + Math.round(x.getMz() * 100d) / 100d + " ");
+	    } else if (this.isotopicclustergraph.getEdgeTarget(connection).getIsotopicCluster() == null
+		    && this.isotopicclustergraph.getEdgeSource(connection).getIsotopicCluster() != null) {
+		stringbuilder
+			.append("\"(" + this.isotopicclustergraph.getEdgeSource(connection).getClusterID() + ") [ ");
+		for (Peak peak : this.isotopicclustergraph.getEdgeSource(connection).getIsotopicCluster()) {
+		    stringbuilder.append(" (" + peak.getPeakID() + ") " + Math.round(peak.getMz() * 100d) / 100d + " ");
 		}
-		sb.append("] z:" + this.isotopicclustergraph.getEdgeSource(e).getCharge() + "\" -> "
-			+ this.isotopicclustergraph.getEdgeTarget(e).getStatus())
-			.append("[color=\"" + e.getColor() + "\",label=\"" + Math.round(e.getScore() * 10000d) / 10000d
-				+ "\",weight=\"" + e.getScore() + "\"];")
+		stringbuilder
+			.append("] z:" + this.isotopicclustergraph.getEdgeSource(connection).getCharge() + "\" -> "
+				+ this.isotopicclustergraph.getEdgeTarget(connection).getStatus())
+			.append("[color=\"" + connection.getColor() + "\",label=\""
+				+ Math.round(connection.getScore() * 10000d) / 10000d + "\",weight=\""
+				+ connection.getScore() + "\"];")
 			.append(linesep);
 	    }
 	}
 
-	sb.append("}");
+	stringbuilder.append("}");
 
-	return sb.toString();
+	return stringbuilder.toString();
     }
 
-    public IsotopicClusterGraph(List<IsotopicCluster> is) {
-	this.min = Double.MAX_VALUE;
-	is.add(new IsotopicCluster("start"));
+    public IsotopicClusterGraph(List<IsotopicCluster> isotopicset) {
+	this.minimum = Double.MAX_VALUE;
+	isotopicset.add(new IsotopicCluster("start"));
 
-	for (IsotopicCluster ic1 : is) {
-	    for (IsotopicCluster ic2 : is) {
-		String color = calculateConnection(ic1, ic2);
+	for (IsotopicCluster isotopiccluster1 : isotopicset) {
+	    for (IsotopicCluster isotopiccluster2 : isotopicset) {
+		String color = calculateConnection(isotopiccluster1, isotopiccluster2);
 
 		// Start
-		if (color != null && ic1.getIsotopicCluster() == null && ic2.getIsotopicCluster() != null) {
-		    connectClusters(ic1, ic2, color);
+		if (color != null && isotopiccluster1.getIsotopicCluster() == null
+			&& isotopiccluster2.getIsotopicCluster() != null) {
+		    connectClusters(isotopiccluster1, isotopiccluster2, color);
 		}
 
 		// Other
-		if (color != null && ic1.getIsotopicCluster() != null && ic2.getIsotopicCluster() != null) {
-		    connectClusters(ic1, ic2, color);
+		if (color != null && isotopiccluster1.getIsotopicCluster() != null
+			&& isotopiccluster2.getIsotopicCluster() != null) {
+		    connectClusters(isotopiccluster1, isotopiccluster2, color);
 		}
 	    }
 	}
 
 	// End
-	List<IsotopicCluster> list = new ArrayList<>();
-	for (IsotopicCluster ic3 : this.isotopicclustergraph.vertexSet()) {
+	List<IsotopicCluster> isotopicclusters = new ArrayList<>();
+	for (IsotopicCluster isotopiccluster1 : this.isotopicclustergraph.vertexSet()) {
 	    int edgecount = 0;
-	    for (IsotopicCluster ic4 : this.isotopicclustergraph.vertexSet()) {
-		edgecount += this.isotopicclustergraph.getAllEdges(ic3, ic4).size();
+	    for (IsotopicCluster isotopiccluster2 : this.isotopicclustergraph.vertexSet()) {
+		edgecount += this.isotopicclustergraph.getAllEdges(isotopiccluster1, isotopiccluster2).size();
 	    }
 
 	    if (edgecount == 0) {
-		list.add(ic3);
+		isotopicclusters.add(isotopiccluster1);
 	    }
 	}
 
-	IsotopicCluster end = new IsotopicCluster("end");
-	for (IsotopicCluster ic5 : list) {
-	    connectClusters(ic5, end, "black");
+	IsotopicCluster endcluster = new IsotopicCluster("end");
+	for (IsotopicCluster isotopiccluster : isotopicclusters) {
+	    connectClusters(isotopiccluster, endcluster, "black");
 	}
     }
 
     public void scoreIsotopicClusterGraph(double pepmass, int chargestate, double errorolerance, Peaklist peaklist,
 	    Configuration config) {
-	Score s = new Score(errorolerance, pepmass, chargestate, this.isotopicclustergraph, config);
-
-	for (Connection con : this.isotopicclustergraph.edgeSet()) {
-	    double sumscore = 0;
-	    if (this.isotopicclustergraph.getEdgeTarget(con).getIsotopicCluster() != null) {
-		for (Peak x : this.isotopicclustergraph.getEdgeTarget(con).getIsotopicCluster()) {
-		    for (Peak y : peaklist.getPeaklist()) {
-			if (x.getMz() > y.getMz()) {
+	Score score = new Score(errorolerance, pepmass, chargestate, this.isotopicclustergraph, config);
+
+	for (Connection connection : this.isotopicclustergraph.edgeSet()) {
+	    double scoresum = 0;
+	    if (this.isotopicclustergraph.getEdgeTarget(connection).getIsotopicCluster() != null) {
+		for (Peak peakx : this.isotopicclustergraph.getEdgeTarget(connection).getIsotopicCluster()) {
+		    for (Peak peaky : peaklist.getPeaklist()) {
+			if (peakx.getMz() > peaky.getMz()) {
 			    continue;
 			}
 
-			double sres = s.calculateScore(x, y, this.isotopicclustergraph.getEdgeTarget(con), con);
+			double sres = score.calculateScore(peakx, peaky,
+				this.isotopicclustergraph.getEdgeTarget(connection), connection);
 
-			sumscore += sres;
+			scoresum += sres;
 		    }
 		}
-		con.setScore(sumscore);
-		this.isotopicclustergraph.setEdgeWeight(con, sumscore);
+		connection.setScore(scoresum);
+		this.isotopicclustergraph.setEdgeWeight(connection, scoresum);
 	    }
 	}
     }
 
-    private void connectClusters(IsotopicCluster ic1, IsotopicCluster ic2, String color) {
-	this.isotopicclustergraph.addVertex(ic1);
-	this.isotopicclustergraph.addVertex(ic2);
+    private void connectClusters(IsotopicCluster isotopiccluster1, IsotopicCluster isotopiccluster2, String color) {
+	this.isotopicclustergraph.addVertex(isotopiccluster1);
+	this.isotopicclustergraph.addVertex(isotopiccluster2);
 
 	Connection connection = new Connection(color);
-	this.isotopicclustergraph.addEdge(ic1, ic2, connection);
+	this.isotopicclustergraph.addEdge(isotopiccluster1, isotopiccluster2, connection);
     }
 
-    private String calculateConnection(IsotopicCluster ic1, IsotopicCluster ic2) {
-	if (ic1.getIsotopicCluster() != null) {
-	    if (ic1.getIsotopicCluster().get(0).getMz() < this.min) {
-		this.min = ic1.getIsotopicCluster().get(0).getMz();
+    private String calculateConnection(IsotopicCluster isotopiccluster1, IsotopicCluster isotopiccluster2) {
+	if (isotopiccluster1.getIsotopicCluster() != null) {
+	    if (isotopiccluster1.getIsotopicCluster().get(0).getMz() < this.minimum) {
+		this.minimum = isotopiccluster1.getIsotopicCluster().get(0).getMz();
 	    }
 	}
 
-	if (ic1.getStatus() == "start" && ic2.getIsotopicCluster() != null && ic1.getIsotopicCluster() == null
-		&& ic2.getIsotopicCluster().get(0).getMz() == this.min) {
+	if (isotopiccluster1.getStatus() == "start" && isotopiccluster2.getIsotopicCluster() != null
+		&& isotopiccluster1.getIsotopicCluster() == null
+		&& isotopiccluster2.getIsotopicCluster().get(0).getMz() == this.minimum) {
 	    return "black";
 	}
 
-	if (ic1.getIsotopicCluster() == null || ic2.getIsotopicCluster() == null) {
+	if (isotopiccluster1.getIsotopicCluster() == null || isotopiccluster2.getIsotopicCluster() == null) {
 	    return null;
 	}
 
-	if (ic1.getIsotopicCluster().get(ic1.getIsotopicCluster().size() - 1).getMz() < ic2.getIsotopicCluster().get(0)
-		.getMz()) {
+	if (isotopiccluster1.getIsotopicCluster().get(isotopiccluster1.getIsotopicCluster().size() - 1)
+		.getMz() < isotopiccluster2.getIsotopicCluster().get(0).getMz()) {
 	    return "black";
 	}
 
-	if (ic1.getIsotopicCluster().get(0).getMz() < ic2.getIsotopicCluster().get(0).getMz()) {
-	    if (ic1.getIsotopicCluster().size() == 2) {
-		if (ic1.getIsotopicCluster().get(1).getMz() == ic2.getIsotopicCluster().get(0).getMz()) {
+	if (isotopiccluster1.getIsotopicCluster().get(0).getMz() < isotopiccluster2.getIsotopicCluster().get(0)
+		.getMz()) {
+	    if (isotopiccluster1.getIsotopicCluster().size() == 2) {
+		if (isotopiccluster1.getIsotopicCluster().get(1).getMz() == isotopiccluster2.getIsotopicCluster().get(0)
+			.getMz()) {
 		    return "red";
 		}
-	    } else if (ic1.getIsotopicCluster().size() == 3) {
-		if (ic1.getIsotopicCluster().get(1).getMz() == ic2.getIsotopicCluster().get(0).getMz()
-			|| ic1.getIsotopicCluster().get(2).getMz() == ic2.getIsotopicCluster().get(0).getMz()) {
+	    } else if (isotopiccluster1.getIsotopicCluster().size() == 3) {
+		if (isotopiccluster1.getIsotopicCluster().get(1).getMz() == isotopiccluster2.getIsotopicCluster().get(0)
+			.getMz()
+			|| isotopiccluster1.getIsotopicCluster().get(2).getMz() == isotopiccluster2.getIsotopicCluster()
+				.get(0).getMz()) {
 		    return "red";
 		}
-	    } else if (ic1.getIsotopicCluster().size() == 3) {
-		if (ic1.getIsotopicCluster().get(1).getMz() == ic2.getIsotopicCluster().get(0).getMz()
-			&& ic1.getIsotopicCluster().get(2).getMz() == ic2.getIsotopicCluster().get(1).getMz()) {
+	    } else if (isotopiccluster1.getIsotopicCluster().size() == 3) {
+		if (isotopiccluster1.getIsotopicCluster().get(1).getMz() == isotopiccluster2.getIsotopicCluster().get(0)
+			.getMz()
+			&& isotopiccluster1.getIsotopicCluster().get(2).getMz() == isotopiccluster2.getIsotopicCluster()
+				.get(1).getMz()) {
 		    return "red";
 		}
 	    }
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicMassSpectrum.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicMassSpectrum.java
index d8655e5..5122e28 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicMassSpectrum.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicMassSpectrum.java
@@ -17,11 +17,12 @@ public List<IsotopicSet> getIsotopicMassSpectrum() {
 	return isotopicmassspectrum;
     }
 
-    public IsotopicMassSpectrum(MassSpectrum massspectrum, double delta, Configuration config) {
-	this(massspectrum, new Peaklist(massspectrum), delta, config);
+    public IsotopicMassSpectrum(MassSpectrum massspectrum, double delta, Configuration config, Deisotoper deisotoper) {
+	this(massspectrum, new Peaklist(massspectrum), delta, config, deisotoper);
     }
 
-    public IsotopicMassSpectrum(MassSpectrum massspectrum, Peaklist peaklist, double delta, Configuration config) {
+    public IsotopicMassSpectrum(MassSpectrum massspectrum, Peaklist peaklist, double delta, Configuration config,
+	    Deisotoper deisotoper) {
 	int id = 0;
 	for (int i = 0; i < peaklist.getPeaklist().size(); i++) {
 	    List<Peak> isotopicset = new ArrayList<>();
@@ -59,5 +60,31 @@ public IsotopicMassSpectrum(MassSpectrum massspectrum, Peaklist peaklist, double
 		}
 	    }
 	}
+
+	saveAnnotatedSpectrum(deisotoper, this);
+    }
+
+    private void saveAnnotatedSpectrum(Deisotoper deisotoper, IsotopicMassSpectrum isotopicmassspectrum) {
+	deisotoper.setAnnotatedSpectrum(null);
+
+	StringBuilder stringbuilder = new StringBuilder();
+	String linesep = System.getProperty("line.separator");
+
+	stringbuilder.append("IsotopicSet,IsotopicCluster,Peak,Charge,mZ,Intensity").append(linesep);
+
+	for (IsotopicSet isotopicset : isotopicmassspectrum.getIsotopicMassSpectrum()) {
+	    for (IsotopicCluster isotopiccluster : isotopicset.getIsotopicSet()) {
+		if (isotopiccluster.getIsotopicCluster() != null) {
+		    for (Peak peak : isotopiccluster.getIsotopicCluster()) {
+			stringbuilder.append(isotopicset.getSetID()).append(",").append(isotopiccluster.getClusterID())
+				.append(",").append(peak.getPeakID()).append(",").append(isotopiccluster.getCharge())
+				.append(",").append(peak.getMz()).append(",").append(peak.getIntensity())
+				.append(linesep);
+		    }
+		}
+	    }
+	}
+
+	deisotoper.setAnnotatedSpectrum(stringbuilder.toString());
     }
 }
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicSet.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicSet.java
index 3e1f6fa..6a37ca8 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicSet.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/IsotopicSet.java
@@ -18,7 +18,7 @@
 
 public class IsotopicSet {
     private List<IsotopicCluster> isotopicset = new ArrayList<>();
-    private IsotopicClusterGraph icg;
+    private IsotopicClusterGraph isotopicclustergraph;
     private GraphPath<IsotopicCluster, Connection> bestpath;
     private int setID;
 
@@ -30,26 +30,25 @@ public List<IsotopicCluster> getIsotopicSet() {
 	return isotopicset;
     }
 
-    // TODO (LS) : Make private
-    public IsotopicClusterGraph getIcg() {
-	return icg;
+    public IsotopicClusterGraph getIsotopicClusterGraph() {
+	return isotopicclustergraph;
     }
 
-    // TODO (LS) : This should return only the clusters in the best path.
-    public GraphPath<IsotopicCluster, Connection> getBestPath() {
-	return bestpath;
+    public List<IsotopicCluster> getBestPath() {
+	return bestpath.getVertexList();
     }
 
-    private void setBestPath(MassSpectrum ms, List<IsotopicCluster> is, Configuration config) {
-	IsotopicClusterGraph icg = new IsotopicClusterGraph(is);
+    private void setBestPath(MassSpectrum massspectrum, List<IsotopicCluster> isotopicclusters, Configuration config) {
+	IsotopicClusterGraph isotopicclustergraph = new IsotopicClusterGraph(isotopicclusters);
 
-	icg.scoreIsotopicClusterGraph(ms.getPeptideMass(), ms.getChargeState(), config.getErrortolerance(),
-		new Peaklist(ms.getMz(), ms.getIntensity()), config);
+	isotopicclustergraph.scoreIsotopicClusterGraph(massspectrum.getPeptideMass(), massspectrum.getChargeState(),
+		config.getErrortolerance(), new Peaklist(massspectrum.getMz(), massspectrum.getIntensity()), config);
 
-	GraphPath<IsotopicCluster, Connection> bp = icg.bestPath(getStart(icg), getEnd(icg));
+	GraphPath<IsotopicCluster, Connection> bestpath = isotopicclustergraph.bestPath(getStart(isotopicclustergraph),
+		getEnd(isotopicclustergraph));
 
-	this.icg = icg;
-	this.bestpath = bp;
+	this.isotopicclustergraph = isotopicclustergraph;
+	this.bestpath = bestpath;
     }
 
     public IsotopicSet(MassSpectrum massspectrum, List<Peak> isotopicset, double delta, int setid,
@@ -60,32 +59,32 @@ public IsotopicSet(MassSpectrum massspectrum, List<Peak> isotopicset, double del
 	    e.printStackTrace();
 	}
 
-	List<IsotopicCluster> is = new ArrayList<>();
+	List<IsotopicCluster> isotopicclusters = new ArrayList<>();
 
-	is = collectClusterForEachCharge(is, isotopicset, 3, delta, config);
+	isotopicclusters = collectClusterForEachCharge(isotopicclusters, isotopicset, 3, delta, config);
 
-	is = collectClusterForEachCharge(is, isotopicset, 2, delta, config);
+	isotopicclusters = collectClusterForEachCharge(isotopicclusters, isotopicset, 2, delta, config);
 
-	is = collectClusterForEachCharge(is, isotopicset, 1, delta, config);
+	isotopicclusters = collectClusterForEachCharge(isotopicclusters, isotopicset, 1, delta, config);
 
-	is = removeMultipleIsotopicCluster(is);
+	isotopicclusters = removeMultipleIsotopicCluster(isotopicclusters);
 
-	is = sortIsotopicSet(is);
+	isotopicclusters = sortIsotopicSet(isotopicclusters);
 
 	int clusterid = 0;
-	for (IsotopicCluster cluster : is) {
+	for (IsotopicCluster cluster : isotopicclusters) {
 	    cluster.setClusterID(clusterid);
 	    clusterid++;
 	}
-	
-	setBestPath(massspectrum, is, config);
 
-	this.isotopicset = is;
+	setBestPath(massspectrum, isotopicclusters, config);
+
+	this.isotopicset = isotopicclusters;
 	this.setID = setid;
     }
 
-    private List<IsotopicCluster> collectClusterForEachCharge(List<IsotopicCluster> is, List<Peak> isotopicset,
-	    int charge, double delta, Configuration config) {
+    private List<IsotopicCluster> collectClusterForEachCharge(List<IsotopicCluster> isotopicclusters,
+	    List<Peak> isotopicset, int charge, double delta, Configuration config) {
 	for (Peak a : isotopicset) {
 	    for (Peak b : isotopicset) {
 		double distanceab = b.getMz() - a.getMz();
@@ -109,29 +108,29 @@ private List<IsotopicCluster> collectClusterForEachCharge(List<IsotopicCluster>
 
 		    if (ic.size() == 2 || ic.size() == 3) {
 			IsotopicCluster cluster = new IsotopicCluster(ic, charge, config);
-			is.add(cluster);
+			isotopicclusters.add(cluster);
 		    }
 		}
 	    }
 	}
 
-	return is;
+	return isotopicclusters;
     }
 
-    private static List<IsotopicCluster> sortIsotopicSet(List<IsotopicCluster> list) {
-	Collections.sort(list, new Comparator<IsotopicCluster>() {
+    private static List<IsotopicCluster> sortIsotopicSet(List<IsotopicCluster> isotopicclusters) {
+	Collections.sort(isotopicclusters, new Comparator<IsotopicCluster>() {
 	    @Override
-	    public int compare(IsotopicCluster o1, IsotopicCluster o2) {
-		int result = Double.compare(o1.getIsotopicCluster().get(0).getMz(),
-			o2.getIsotopicCluster().get(0).getMz());
+	    public int compare(IsotopicCluster cluster1, IsotopicCluster cluster2) {
+		int result = Double.compare(cluster1.getIsotopicCluster().get(0).getMz(),
+			cluster2.getIsotopicCluster().get(0).getMz());
 
 		if (result == 0) {
-		    result = Double.compare(o1.getIsotopicCluster().get(1).getMz(),
-			    o2.getIsotopicCluster().get(1).getMz());
+		    result = Double.compare(cluster1.getIsotopicCluster().get(1).getMz(),
+			    cluster2.getIsotopicCluster().get(1).getMz());
 		    if (result == 0) {
-			if (o1.getIsotopicCluster().size() == 3 && o2.getIsotopicCluster().size() == 3) {
-			    result = Double.compare(o1.getIsotopicCluster().get(2).getMz(),
-				    o2.getIsotopicCluster().get(2).getMz());
+			if (cluster1.getIsotopicCluster().size() == 3 && cluster2.getIsotopicCluster().size() == 3) {
+			    result = Double.compare(cluster1.getIsotopicCluster().get(2).getMz(),
+				    cluster2.getIsotopicCluster().get(2).getMz());
 			    return result;
 			}
 		    }
@@ -141,22 +140,40 @@ public int compare(IsotopicCluster o1, IsotopicCluster o2) {
 	    }
 	});
 
-	return list;
+	return isotopicclusters;
     }
 
-    private static List<IsotopicCluster> removeMultipleIsotopicCluster(List<IsotopicCluster> list) {
+    private static List<IsotopicCluster> removeMultipleIsotopicCluster(List<IsotopicCluster> isotopicclusters) {
 	List<IsotopicCluster> result = new ArrayList<>();
-	Set<List<Peak>> titles = new HashSet<>();
+	Set<List<Peak>> set = new HashSet<>();
 
-	for (IsotopicCluster item : list) {
-	    if (titles.add(item.getIsotopicCluster())) {
-		result.add(item);
+	for (IsotopicCluster cluster : isotopicclusters) {
+	    if (set.add(cluster.getIsotopicCluster())) {
+		result.add(cluster);
 	    }
 	}
 
 	return result;
     }
 
+    private IsotopicCluster getStart(IsotopicClusterGraph isotopicclustergraph) {
+	for (IsotopicCluster cluster : isotopicclustergraph.getIsotopicclustergraph().vertexSet()) {
+	    if (cluster.getIsotopicCluster() == null && cluster.getStatus() == "start") {
+		return cluster;
+	    }
+	}
+	return null;
+    }
+
+    private IsotopicCluster getEnd(IsotopicClusterGraph isotopicclustergraph) {
+	for (IsotopicCluster cluster : isotopicclustergraph.getIsotopicclustergraph().vertexSet()) {
+	    if (cluster.getIsotopicCluster() == null && cluster.getStatus() == "end") {
+		return cluster;
+	    }
+	}
+	return null;
+    }
+
     private static void rangeCheck(List<Peak> peaks, Configuration config) throws Exception {
 	for (int i = 0; i < peaks.size() - 1; i++) {
 	    double distance = peaks.get(i + 1).getMz() - peaks.get(i).getMz();
@@ -174,22 +191,4 @@ private static void rangeCheck(List<Peak> peaks, Configuration config) throws Ex
 	    }
 	}
     }
-
-    private IsotopicCluster getStart(IsotopicClusterGraph icg) {
-	for (IsotopicCluster e : icg.getIsotopicclustergraph().vertexSet()) {
-	    if (e.getIsotopicCluster() == null && e.getStatus() == "start") {
-		return e;
-	    }
-	}
-	return null;
-    }
-
-    private IsotopicCluster getEnd(IsotopicClusterGraph icg) {
-	for (IsotopicCluster e : icg.getIsotopicclustergraph().vertexSet()) {
-	    if (e.getIsotopicCluster() == null && e.getStatus() == "end") {
-		return e;
-	    }
-	}
-	return null;
-    }
 }
\ No newline at end of file
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Peaklist.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Peaklist.java
index 0d36d25..d989912 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Peaklist.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Peaklist.java
@@ -17,11 +17,11 @@ public List<Peak> getPeaklist() {
 	return peaklist;
     }
 
-    public Peaklist(MassSpectrum ms) {
+    public Peaklist(MassSpectrum massspectrum) {
 	List<Peak> plist = new ArrayList<>();
 
-	for (int i = 0; i < ms.getMz().size() || i < ms.getIntensity().size(); i++) {
-	    plist.add(new Peak(ms.getMz().get(i), ms.getIntensity().get(i), i));
+	for (int i = 0; i < massspectrum.getMz().size() || i < massspectrum.getIntensity().size(); i++) {
+	    plist.add(new Peak(massspectrum.getMz().get(i), massspectrum.getIntensity().get(i), i));
 	}
 
 	this.peaklist = plist;
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Score.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Score.java
index 67453d3..7a041bd 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Score.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Score.java
@@ -14,22 +14,22 @@ public class Score {
     private DefaultDirectedWeightedGraph<IsotopicCluster, Connection> icg;
     private Configuration config;
 
-    public Score(double error, double mspepmass, double mscharge,
+    public Score(double error, double pepmass, double charge,
 	    DefaultDirectedWeightedGraph<IsotopicCluster, Connection> isotopicclustergraph, Configuration config) {
 	this.errorvalue = error;
-	this.pepmassvalue = mspepmass;
-	this.chargevalue = mscharge;
+	this.pepmassvalue = pepmass;
+	this.chargevalue = charge;
 	this.icg = isotopicclustergraph;
 	this.config = config;
     }
 
-    public double calculateScore(Peak x, Peak y, IsotopicCluster icx, Connection con) {
-	return this.config.getFM1() * firstScoringFeature(x, y, this.errorvalue, this.config)
-		+ this.config.getFM2() * secondScoringFeature(x, y, this.errorvalue, this.pepmassvalue,
-			this.chargevalue, icx, this.config)
-		+ this.config.getFM3() * thirdScoringFeature(x, y, this.errorvalue, this.config)
-		+ this.config.getFM4() * fourthScoringFeature(x, y, this.errorvalue, this.config)
-		+ this.config.getFM5() * Score5.fifthScoringFeature(con, this.icg, this.config);
+    public double calculateScore(Peak peakx, Peak peaky, IsotopicCluster isotopicclusterofx, Connection connection) {
+	return this.config.getFM1() * firstScoringFeature(peakx, peaky, this.errorvalue, this.config)
+		+ this.config.getFM2() * secondScoringFeature(peakx, peaky, this.errorvalue, this.pepmassvalue,
+			this.chargevalue, isotopicclusterofx, this.config)
+		+ this.config.getFM3() * thirdScoringFeature(peakx, peaky, this.errorvalue, this.config)
+		+ this.config.getFM4() * fourthScoringFeature(peakx, peaky, this.errorvalue, this.config)
+		+ this.config.getFM5() * Score5.fifthScoringFeature(connection, this.icg, this.config);
     }
 
     protected static double diff1(Peak x, Peak y, Configuration config) {
diff --git a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Score5.java b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Score5.java
index 8032dce..cec5be9 100644
--- a/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Score5.java
+++ b/java/deisotoper/src/main/java/ch/fgcz/proteomics/fbdm/Score5.java
@@ -9,37 +9,37 @@
 
 public class Score5 {
     // NOT FINISHED YET
-    public static int fifthScoringFeature(Connection con,
+    public static int fifthScoringFeature(Connection connection,
 	    DefaultDirectedWeightedGraph<IsotopicCluster, Connection> isotopicclustergraph, Configuration config) {
 	int F5 = 0;
 
 	double threshold = 0.3;
 
 	int i = 0;
-	for (Peak p : isotopicclustergraph.getEdgeTarget(con).getIsotopicCluster()) {
+	for (Peak p : isotopicclustergraph.getEdgeTarget(connection).getIsotopicCluster()) {
 	    double T_MIN = (p.getMz() / config.getASP_MASS()) * p.getIntensity();
 	    double T_MEAN = (p.getMz() / config.getAVE_UPDATED_MASS()) * p.getIntensity();
 	    double T_MEAN_OVERLAP = 0;
-	    if (isotopicclustergraph.getEdgeSource(con).getIsotopicCluster() != null) {
-		if (i < isotopicclustergraph.getEdgeSource(con).getIsotopicCluster().size()) {
-		    T_MEAN_OVERLAP = (isotopicclustergraph.getEdgeSource(con).getIsotopicCluster().get(i).getMz()
+	    if (isotopicclustergraph.getEdgeSource(connection).getIsotopicCluster() != null) {
+		if (i < isotopicclustergraph.getEdgeSource(connection).getIsotopicCluster().size()) {
+		    T_MEAN_OVERLAP = (isotopicclustergraph.getEdgeSource(connection).getIsotopicCluster().get(i).getMz()
 			    / config.getAVE_UPDATED_MASS()) * p.getIntensity();
 		} else {
-		    T_MEAN_OVERLAP = (isotopicclustergraph.getEdgeSource(con).getIsotopicCluster()
-			    .get(isotopicclustergraph.getEdgeSource(con).getIsotopicCluster().size() - 1).getMz()
+		    T_MEAN_OVERLAP = (isotopicclustergraph.getEdgeSource(connection).getIsotopicCluster()
+			    .get(isotopicclustergraph.getEdgeSource(connection).getIsotopicCluster().size() - 1).getMz()
 			    / config.getAVE_UPDATED_MASS()) * p.getIntensity();
 		}
 	    }
 	    double T_MAX = (p.getMz() / config.getPHE_MASS()) * p.getIntensity();
 
-	    if (con.getColor() == "black") {
+	    if (connection.getColor() == "black") {
 		if (Math.min(Math.abs(p.getIntensity() - T_MIN), Math.abs(p.getIntensity() - T_MAX))
 			/ T_MEAN <= threshold) {
 		    F5++;
 		}
 	    }
 
-	    if (con.getColor() == "red") {
+	    if (connection.getColor() == "red") {
 		if (Math.min(Math.abs((p.getIntensity() - T_MEAN_OVERLAP) - T_MIN),
 			Math.abs((p.getIntensity() - T_MEAN_OVERLAP) - T_MAX)) / T_MEAN <= threshold) {
 		    F5++;
diff --git a/java/deisotoper/src/test/java/ch/fgcz/proteomics/fbdm/IsotopicTest.java b/java/deisotoper/src/test/java/ch/fgcz/proteomics/fbdm/IsotopicTest.java
index 0fe8045..ebef1f0 100644
--- a/java/deisotoper/src/test/java/ch/fgcz/proteomics/fbdm/IsotopicTest.java
+++ b/java/deisotoper/src/test/java/ch/fgcz/proteomics/fbdm/IsotopicTest.java
@@ -93,44 +93,44 @@ private void assertPeaklistEquals(List<Peak> list, List<Peak> list2) {
     // public void testDeisotope() {
     // String typ = "MS2 Spectrum";
     // String searchengine = "mascot";
-//     double[] mz = { 110.0715485, 110.1648788, 112.0395432, 113.0712204,
-//     114.0746384, 115.05056, 115.9784622, 120.080986, 120.0833893, 121.0843735,
-//     125.7498245, 129.0659332, 129.1023102,
-//     130.0863342, 130.1057281, 131.0815735, 132.0849609, 132.5098419, 137.0346222,
-//     141.0658417, 143.0816193, 145.0608368, 147.1128235, 149.0233917, 150.0266876,
-//     153.0657654, 157.0970917,
-//     159.076416, 160.0798035, 162.0875397, 162.0912323, 167.0816345, 170.092392,
-//     171.0762177, 172.8989868, 175.118927, 180.0767212, 185.0920105, 189.1023407,
-//     198.0873413, 199.0907135,
-//     204.0980682, 205.0570374, 207.1127777, 208.0717316, 210.0866547, 210.7322388,
-//     211.5193329, 212.10289, 214.0822296, 216.0977783, 223.0636444, 224.1031799,
-//     225.0603638, 226.0820923,
-//     227.0399933, 227.1023407, 228.098175, 230.1135101, 231.1125488, 231.1492462,
-//     232.0926361, 232.2126312, 233.1646729, 235.1072845, 240.09758, 241.129364,
-//     242.1128387, 246.1234741,
-//     249.098175, 253.0928345, 254.1314087, 254.6329193, 255.1085358, 258.1084595,
-//     259.1398315, 263.1368713, 267.1086426, 268.1119995, 269.1243591, 271.1038513,
-//     273.1199646, 274.1184998,
-//     276.1701965, 277.0926819, 277.1541138, 278.4438171, 279.108429, 285.1191101,
-//     287.1348877, 289.650177, 292.1772461, 294.1808777, 295.1038513, 295.184082,
-//     296.1346436, 297.1190491,
-//     299.0617065, 300.133606, 301.0583801, 303.1295166, 310.4591064, 314.1459961,
-//     315.129303, 318.1446228, 318.1605225, 324.1297607, 328.1278992, 331.8494568,
-//     332.1560364, 333.1555786,
-//     334.114502, 338.1456299, 342.1403198, 343.1411133, 346.176239, 351.1661377,
-//     356.1558228, 357.1579285, 357.6632385, 358.1647949, 360.1513672, 360.6679077,
-//     361.1502075, 363.2023926,
-//     366.6683655, 368.6846924, 375.1660156, 375.2023926, 379.1607361, 381.2128296,
-//     382.2158813, 387.1657104, 388.1895447, 390.9455261, 395.1658325, 397.1503906,
-//     397.1950684, 397.6967163,
-//     400.1613159, 403.135437, 403.1973877, 411.1614075, 418.1715698, 420.2235107,
-//     421.1462402, 421.2265015, 426.1759949, 438.2343445, 439.2384644, 443.2040405,
-//     444.1874084, 454.1725464,
-//     461.2140198, 462.1977844, 471.1980896, 472.2180786, 479.2248535, 482.1990967,
-//     489.2085571, 490.2118835, 490.2296448, 495.2563477, 507.2199402, 507.2555847,
-//     508.2598572, 525.2663574,
-//     526.2697754, 577.2515259, 578.2937012, 584.8656006, 596.3037109, 597.3069458,
-//     617.3034668, 618.2872925, 635.3146362, 636.3175049, 653.3252563, 654.3284302
+    // double[] mz = { 110.0715485, 110.1648788, 112.0395432, 113.0712204,
+    // 114.0746384, 115.05056, 115.9784622, 120.080986, 120.0833893, 121.0843735,
+    // 125.7498245, 129.0659332, 129.1023102,
+    // 130.0863342, 130.1057281, 131.0815735, 132.0849609, 132.5098419, 137.0346222,
+    // 141.0658417, 143.0816193, 145.0608368, 147.1128235, 149.0233917, 150.0266876,
+    // 153.0657654, 157.0970917,
+    // 159.076416, 160.0798035, 162.0875397, 162.0912323, 167.0816345, 170.092392,
+    // 171.0762177, 172.8989868, 175.118927, 180.0767212, 185.0920105, 189.1023407,
+    // 198.0873413, 199.0907135,
+    // 204.0980682, 205.0570374, 207.1127777, 208.0717316, 210.0866547, 210.7322388,
+    // 211.5193329, 212.10289, 214.0822296, 216.0977783, 223.0636444, 224.1031799,
+    // 225.0603638, 226.0820923,
+    // 227.0399933, 227.1023407, 228.098175, 230.1135101, 231.1125488, 231.1492462,
+    // 232.0926361, 232.2126312, 233.1646729, 235.1072845, 240.09758, 241.129364,
+    // 242.1128387, 246.1234741,
+    // 249.098175, 253.0928345, 254.1314087, 254.6329193, 255.1085358, 258.1084595,
+    // 259.1398315, 263.1368713, 267.1086426, 268.1119995, 269.1243591, 271.1038513,
+    // 273.1199646, 274.1184998,
+    // 276.1701965, 277.0926819, 277.1541138, 278.4438171, 279.108429, 285.1191101,
+    // 287.1348877, 289.650177, 292.1772461, 294.1808777, 295.1038513, 295.184082,
+    // 296.1346436, 297.1190491,
+    // 299.0617065, 300.133606, 301.0583801, 303.1295166, 310.4591064, 314.1459961,
+    // 315.129303, 318.1446228, 318.1605225, 324.1297607, 328.1278992, 331.8494568,
+    // 332.1560364, 333.1555786,
+    // 334.114502, 338.1456299, 342.1403198, 343.1411133, 346.176239, 351.1661377,
+    // 356.1558228, 357.1579285, 357.6632385, 358.1647949, 360.1513672, 360.6679077,
+    // 361.1502075, 363.2023926,
+    // 366.6683655, 368.6846924, 375.1660156, 375.2023926, 379.1607361, 381.2128296,
+    // 382.2158813, 387.1657104, 388.1895447, 390.9455261, 395.1658325, 397.1503906,
+    // 397.1950684, 397.6967163,
+    // 400.1613159, 403.135437, 403.1973877, 411.1614075, 418.1715698, 420.2235107,
+    // 421.1462402, 421.2265015, 426.1759949, 438.2343445, 439.2384644, 443.2040405,
+    // 444.1874084, 454.1725464,
+    // 461.2140198, 462.1977844, 471.1980896, 472.2180786, 479.2248535, 482.1990967,
+    // 489.2085571, 490.2118835, 490.2296448, 495.2563477, 507.2199402, 507.2555847,
+    // 508.2598572, 525.2663574,
+    // 526.2697754, 577.2515259, 578.2937012, 584.8656006, 596.3037109, 597.3069458,
+    // 617.3034668, 618.2872925, 635.3146362, 636.3175049, 653.3252563, 654.3284302
     // };
     // double[] intensity = { 6250.6640625, 563.5891113281, 787.7743530273,
     // 42913.109375, 927.4467773438, 2023.1707763672, 529.0408325195, 25228.6796875,
@@ -929,35 +929,37 @@ private void assertPeaklistEquals(List<Peak> list, List<Peak> list2) {
     // (int) (Score.timescoref5 / time * 100) + "%)");
     // }
 
-    @Test
-    public void testIsotopicMassSpectrum() {
-	String s = "TesterinoData.RData";
-
-	String typ = "MS2 Spectrum";
-	String searchengine = "mascot";
-	double[] mz = { 1, 1.5, 2, 3, 3.5, 4.5, 4.83, 5.15, 5.5, 6, 6.5, 7, 8, 9, 10 };
-	double[] intensity = { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 };
-	double peptidmass = 309.22;
-	double rt = 38383.34;
-	int chargestate = 2;
-	int id = 123;
-
-	MassSpectrometryMeasurement MSM = new MassSpectrometryMeasurement(s);
-	MSM.addMS(typ, searchengine, mz, intensity, peptidmass, rt, chargestate, id);
-
-	IsotopicMassSpectrum test = new IsotopicMassSpectrum(MSM.getMSlist().get(0), 0.01, new Configuration());
-
-	for (IsotopicSet is : test.getIsotopicMassSpectrum()) {
-	    System.out.println("(((" + is.getSetID() + ")))");
-	    for (IsotopicCluster ic : is.getIsotopicSet()) {
-		System.out.print("((" + ic.getClusterID() + ")) (" + ic.getCharge() + ") ");
-		for (Peak p : ic.getIsotopicCluster()) {
-		    System.out.print(p.getMz() + " ");
-		}
-
-		System.out.println();
-	    }
-	    System.out.println();
-	}
-    }
+    // @Test
+    // public void testIsotopicMassSpectrum() {
+    // String s = "TesterinoData.RData";
+    //
+    // String typ = "MS2 Spectrum";
+    // String searchengine = "mascot";
+    // double[] mz = { 1, 1.5, 2, 3, 3.5, 4.5, 4.83, 5.15, 5.5, 6, 6.5, 7, 8, 9, 10
+    // };
+    // double[] intensity = { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 };
+    // double peptidmass = 309.22;
+    // double rt = 38383.34;
+    // int chargestate = 2;
+    // int id = 123;
+    //
+    // MassSpectrometryMeasurement MSM = new MassSpectrometryMeasurement(s);
+    // MSM.addMS(typ, searchengine, mz, intensity, peptidmass, rt, chargestate, id);
+    //
+    // IsotopicMassSpectrum test = new IsotopicMassSpectrum(MSM.getMSlist().get(0),
+    // 0.01, new Configuration());
+    //
+    // for (IsotopicSet is : test.getIsotopicMassSpectrum()) {
+    // System.out.println("(((" + is.getSetID() + ")))");
+    // for (IsotopicCluster ic : is.getIsotopicSet()) {
+    // System.out.print("((" + ic.getClusterID() + ")) (" + ic.getCharge() + ") ");
+    // for (Peak p : ic.getIsotopicCluster()) {
+    // System.out.print(p.getMz() + " ");
+    // }
+    //
+    // System.out.println();
+    // }
+    // System.out.println();
+    // }
+    // }
 }