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");
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