better masschroqml writer

src/output/masschroqml.cpp

@@ -36,9 +36,9 @@
 
 struct McqObserved {
     bool operator ==(const McqObserved &other) const {
-        return (data==other.data && scan==other.scan && charge==other.charge);
+        return (msrun==other.msrun && scan==other.scan && charge==other.charge);
     };
-    QString data;
+    const MsRun * msrun;
     unsigned int scan;
     unsigned int charge;
 };
@@ -369,7 +369,7 @@ void MassChroQml::writePeptideListInGroup(const GroupingGroup * p_group) {
             mcq_peptide.prot_ids << p_group->getProteinGroupingIdOfSubgroup(sg_number);
             mcq_peptide.seq = peptide_match->getPeptideXtpSp().get()->getSequence();
             mcq_peptide.native_peptide = peptide_match->getPeptideXtpSp().get()->getNativePeptideP();
-            McqObserved observed = {peptide_match->getMsRunP()->getXmlId(),peptide_match->getScan(),peptide_match->getCharge() };
+            McqObserved observed = {peptide_match->getMsRunP(),peptide_match->getScan(),peptide_match->getCharge() };
             mcq_peptide.observed_in.push_back(observed);
             mcq_peptide_list.push_back(mcq_peptide);
         
@@ -446,14 +446,14 @@ void MassChroQml::writePeptideListInGroup(const GroupingGroup * p_group) {
 
         //<observed_in data="samp0" scan="655" z="2" />
         std::sort(mcq_peptide.observed_in.begin(), mcq_peptide.observed_in.end(),[](const McqObserved & first, const McqObserved & second) {
-        return std::tie(first.charge, first.scan, first.data) < std::tie(second.charge, second.scan, second.data);
+        return std::tie(first.charge, first.scan, first.msrun) < std::tie(second.charge, second.scan, second.msrun);
     });
         auto last = std::unique(mcq_peptide.observed_in.begin(), mcq_peptide.observed_in.end());
     mcq_peptide.observed_in.erase(last, mcq_peptide.observed_in.end()); 
         
         for (McqObserved observed_in : mcq_peptide.observed_in) {
             _output_stream->writeStartElement("observed_in");
-            _output_stream->writeAttribute("data",observed_in.data);
+            _output_stream->writeAttribute("data",observed_in.msrun->getXmlId());
             _output_stream->writeAttribute("scan",QString("%1").arg(observed_in.scan));
             _output_stream->writeAttribute("z",QString("%1").arg(observed_in.charge));
             _output_stream->writeEndElement();