adding to result changed
@@ -268,17 +268,24 @@ public class MyModuleTask extends AbstractTask {
resultPeakList.getRow(parentIndex).setComment("-Parent- ID: " + resultPeakList.getRow(parentIndex).getID());
int parentID = peakList.getRow(i).getID(); // = groupedPeaks.get(0).getID();
+
+
for(int k = 1; k < candidates.length; k++) //we skip k=0 because == groupedPeaks[0] which we added before
{//TODO
- if(candidates[k].getCandID() >= totalRows) //TODO why do i have to do this?
- continue;
+ //if(candidates[k].getCandID() >= totalRows) //TODO why do i have to do this?
+ //continue;
- resultPeakList.addRow(peakList.getRow(candidates[k].getCandID()));
+ resultPeakList.addRow(groupedPeaks.get((candidates[k].getRow())));
- resultPeakList.getRow(parentIndex+k).setComment("ParentID:" + parentID + " Parentmz: " + peakList.getRow(i).getAverageMZ() // parentID+k seems weird
+ /*resultPeakList.getRow(parentIndex+k).setComment("ParentID:" + parentID + " Parentmz: " + peakList.getRow(i).getAverageMZ() // parentID+k seems weird
+ " Diff. (mass): " + (peakList.getRow(candidates[k].getCandID()).getAverageMZ()-peakList.getRow(i).getAverageMZ())
+ " Diff. (isot)" + (candidates[k].getIsotope().getExactMass() - el[0].getExactMass())
+ " A(p)/A(c): " + (peakList.getRow(parentID).getAverageArea()/peakList.getRow(candidates[k].getCandID()).getAverageArea())
+ + " Rating: " + candidates[k].getRating());*/
+ resultPeakList.getRow(parentIndex+k).setComment("ParentID:" + parentID + " Parentmz: " + peakList.getRow(i).getAverageMZ() // parentID+k seems weird
+ + " Diff. (mass): " + (groupedPeaks.get((candidates[k].getRow())).getAverageMZ()-peakList.getRow(i).getAverageMZ())
+ + " Diff. (isot)" + (candidates[k].getIsotope().getExactMass() - el[0].getExactMass())
+ + " A(p)/A(c): " + (peakList.getRow(parentID).getAverageArea()/groupedPeaks.get((candidates[k].getRow())).getAverageArea())
+ " Rating: " + candidates[k].getRating());
}
