[Nmrshiftdb-devel] CVS: nmrshiftdb/src/java/org/openscience/nmrshiftdb/webservices NMRShiftDBServiceBindingImpl.java, 1.36, 1.37

[Stefan K. <sh...@us...>]

Update of /cvsroot/nmrshiftdb/nmrshiftdb/src/java/org/openscience/nmrshiftdb/webservices
In directory sc8-pr-cvs7.sourceforge.net:/tmp/cvs-serv23985/src/java/org/openscience/nmrshiftdb/webservices

Modified Files:
	NMRShiftDBServiceBindingImpl.java 
Log Message:
corrected error with submitting h spectra via web service


Index: NMRShiftDBServiceBindingImpl.java
===================================================================
RCS file: /cvsroot/nmrshiftdb/nmrshiftdb/src/java/org/openscience/nmrshiftdb/webservices/NMRShiftDBServiceBindingImpl.java,v
retrieving revision 1.36
retrieving revision 1.37
diff -C2 -r1.36 -r1.37
*** NMRShiftDBServiceBindingImpl.java	16 Nov 2006 10:49:38 -0000	1.36
--- NMRShiftDBServiceBindingImpl.java	20 Nov 2006 15:23:10 -0000	1.37
***************
*** 249,252 ****
--- 249,253 ----
  		    			subData.getMolWithHCount().getAtom(k).setID(cmlmol.getAtom(k).getId());
  		    	}
+ 		    	//build the signalstable
  		    	CMLElements<CMLPeak> peaks=spectrum.getPeakListElements().get(0).getPeakElements();
  		    	for(int k=0;k<peaks.size();k++){
***************
*** 262,271 ****
  			    		for(int l=0;l<atomrefs.length;l++){
  			    			IAtom atom=AtomContainerManipulator.getAtomById(subData.getMolWithH(),atomrefs[l]);
  			    			if(subData.getChoosenSpectrumType().getName().equals("1H") && !atom.getSymbol().equals("H")){
  			    				Iterator it=subData.getMolWithH().getConnectedAtomsList(atom).iterator();
  			    				while(it.hasNext()){
  			    					IAtom connatom=(IAtom)it.next();
! 			    					if(connatom.getSymbol().equals("H")){
  			    						vt.atoms.add(connatom);
  			    					}
  			    				}			    				
--- 263,275 ----
  			    		for(int l=0;l<atomrefs.length;l++){
  			    			IAtom atom=AtomContainerManipulator.getAtomById(subData.getMolWithH(),atomrefs[l]);
+ 			    			//in case proton shifts are assigned to heavy atoms, move them to protons
  			    			if(subData.getChoosenSpectrumType().getName().equals("1H") && !atom.getSymbol().equals("H")){
  			    				Iterator it=subData.getMolWithH().getConnectedAtomsList(atom).iterator();
  			    				while(it.hasNext()){
  			    					IAtom connatom=(IAtom)it.next();
! 			    					if(connatom.getSymbol().equals("H") && !connatom.getFlag(4711)){
  			    						vt.atoms.add(connatom);
+ 			    						connatom.setFlag(4711,true);
+ 			    						break;
  			    					}
  			    				}			    				
***************
*** 277,280 ****
--- 281,288 ----
  		    		}
  		    	}
+ 		    	Iterator it=subData.getMolWithH().atoms();
+ 		    	while(it.hasNext()){
+ 		    		((IAtom)it.next()).setFlag(4711,false);
+ 		    	}
  		    	for (int l = 0; l < subData.getConditions().size(); l++) {
  	            	Elements els=spectrum.getConditionListElements().get(0).getChildCMLElements("scalar");