[Nmrshiftdb-devel] CVS: nmrshiftdb/src/java/org/openscience/nmrshiftdb/webservices NMRShiftDBServi
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steinbeck
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From: Stefan K. <sh...@us...> - 2006-11-20 15:23:35
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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"); |