Changeset 4546

Timestamp:

Feb 27, 2014, 9:35:31 AM (9 years ago)

Author:

Fredrik Levander

Message:

Writing theoretical m/z for matched ions in library export.

File:

• trunk/contrib/SpectrumLibraryExport/src/satoshi/LibraryExportPlugin.java (modified) (1 diff)

trunk/contrib/SpectrumLibraryExport/src/satoshi/LibraryExportPlugin.java

@@ -1091 +1091 @@
             output2.write(fourDecimals.format(mzs.get(l)) + "\t"
                 + ints.get(l) + "\t\"");
-            String s = PeptideUtil.matchedIonsAsString(PeptideUtil.matchingIons(ions, mzs.get(l), mzTolerance));
-            if (s!=null && s.length()>0)
+            List<Ion<PeptideFragment>> matchedIons = PeptideUtil.matchingIons(ions, mzs.get(l), mzTolerance);
+            if (!matchedIons.isEmpty())
             {
-              output2.write(s+"\"\n");
+              double mzTheoretical = matchedIons.get(0).mz(); 
+              String s = PeptideUtil.matchedIonsAsString(matchedIons);              
+              output2.write(fourDecimals.format(mzTheoretical) + "\t"
+                  + ints.get(l) + "\t\""+s+"\"\n");
             }
             else
             {
-              output2.write("?\"\n");
+              output2.write(fourDecimals.format(mzs.get(l)) + "\t"
+                  + ints.get(l) + "\t\"?\"\n");
             }
           }