added jcamp location

Author: Stefan

lib/src/main/java/de/unikoeln/chemie/nmr/io/NmredataReader.java

@@ -287,6 +287,7 @@ private void analyze2DSpectrum(String spectrumblock, String[] nucleus, NmreData
 		StringTokenizer st=new StringTokenizer(spectrumblock,lineseparator);
 		double[] freq=null;
 		String location=null;
+		String jcampLocation=null;
 		String jcamp=null;
 		int peakcount=0;
 		Map<NoteDescriptor, String> descriptors=new HashMap<>();
@@ -297,6 +298,8 @@ private void analyze2DSpectrum(String spectrumblock, String[] nucleus, NmreData
 				freq=new double[]{Double.parseDouble(line.substring(7)),Double.parseDouble(line.substring(7))};
 			}else if(line.startsWith("Spectrum_Location=")){
 				location=line.substring(line.indexOf("=")+1);
+			}else if(line.startsWith("Jcamp_location=")){
+				jcampLocation=line.substring(line.indexOf("=")+1);
 			}else if(line.startsWith("Spectrum_Jcamp=") && data.getVersion().compareTo(NmreData.NmredataVersion.ONEPOINTONE)>0){
 				jcamp=line.substring(line.indexOf("=")+1);
 			}else if(line.matches(".*/.*") && (!line.contains("=") || line.indexOf("=")>line.indexOf("/"))){
@@ -397,6 +400,10 @@ private void analyze2DSpectrum(String spectrumblock, String[] nucleus, NmreData
         spectrum.setPeakTable(peakTable);
         NoteDescriptor noteDescriptor=new NoteDescriptor("Spectrum_Location");
         spectrum.setNote(noteDescriptor, location);
+        if(jcampLocation!=null) {
+        	NoteDescriptor jcampLocationDescriptor=new NoteDescriptor("Jcamp_location");
+        	spectrum.setNote(jcampLocationDescriptor, jcampLocation);
+        }
         NoteDescriptor jcampDescriptor=new NoteDescriptor("Spectrum_Jcamp");
         spectrum.setNote(jcampDescriptor, jcamp);
         for(NoteDescriptor descriptor : descriptors.keySet()){

lib/src/main/java/de/unikoeln/chemie/nmr/io/NmredataWriter.java

@@ -140,7 +140,10 @@ public void write(NmreData data, NmredataVersion version, Map<Object,Object> pro
 		for(Spectrum spectrum : data.getSpectra()){
 			StringBuffer spectrumbuffer=new StringBuffer();
 	        NoteDescriptor noteDescriptor=new NoteDescriptor("Spectrum_Location");
-			spectrumbuffer.append("Spectrum_Location="+((Note)spectrum.getNotes(noteDescriptor).get(0)).getValue()+endofline+"\r\n");//TODO
+			spectrumbuffer.append("Spectrum_Location="+((Note)spectrum.getNotes(noteDescriptor).get(0)).getValue()+endofline+"\r\n");
+	        NoteDescriptor jcamplocationNoteDescriptor=new NoteDescriptor("Jcamp_location");
+	        if(spectrum.getNotes(jcamplocationNoteDescriptor)!=null)
+	        	spectrumbuffer.append("Jcamp_location="+((Note)spectrum.getNotes(jcamplocationNoteDescriptor).get(0)).getValue()+endofline+"\r\n");
 	        NoteDescriptor jcampDescriptor=new NoteDescriptor("Spectrum_Jcamp");
 	        if(data.getVersion().compareTo(NmreData.NmredataVersion.ONEPOINTONE)>0 && spectrum.getNotes(jcampDescriptor)!=null && spectrum.getNotes(jcampDescriptor).size()>0 && ((Note)spectrum.getNotes(jcampDescriptor).get(0)).getValue()!=null)
 	        	spectrumbuffer.append("Spectrum_Jcamp="+((Note)spectrum.getNotes(jcampDescriptor).get(0)).getValue()+endofline+"\r\n");

lib/src/test/java/de/unikoeln/chemie/nmr/NmredataWriterTest.java

@@ -76,6 +76,7 @@ public void testWriteSelectiveTocsy() throws JCAMPException, CloneNotSupportedEx
 		data.addSpectrum(new SelectiveNMR1DSpectrum(new OrderedArrayData(new double[] {1}, CommonUnit.hertz), new ArrayData(new double[] {1}, CommonUnit.intensity), 0, 0, "1H", "1H"));
 		((NMRSpectrum)data.getSpectra().get(0)).setPeakTable((Peak1D[])peaks);
 		((NMRSpectrum)data.getSpectra().get(0)).setNote(new NoteDescriptor("Spectrum_Location"),"test");
+		((NMRSpectrum)data.getSpectra().get(0)).setNote(new NoteDescriptor("Jcamp_location"),"jcamptest");
 		((NMRSpectrum)data.getSpectra().get(0)).setNote(new NoteDescriptor("CorType"),"test");
 		data.setVersion(NmredataVersion.ONEPOINTONE);
 		File testfile=new File(System.getProperty("java.io.tmpdir")+"/test.nmredata.sd");
@@ -88,7 +89,7 @@ public void testWriteSelectiveTocsy() throws JCAMPException, CloneNotSupportedEx
         fos.close();
         System.out.print(fos.toString());
         Assert.assertTrue(fos.toString().contains("NMREDATA_1D_1H_D_1H"));
-
+        Assert.assertTrue(fos.toString().contains("Jcamp_location=jcamptest"));
 	}
 
 	public static void writeStandardFile() throws JCAMPException, CloneNotSupportedException, CDKException, IOException{