new columns in peptide list : MH+ delta mass

src/core/peptidematch.cpp

@@ -51,7 +51,9 @@ void PeptideMatch::setExperimentalMass(pappso::pappso_double exp_mass) {
 void PeptideMatch::setStart(unsigned int start) {
     _start =start;
 }
-
+pappso::mz PeptideMatch::getDeltaMhplus() const {
+    return (_peptide_sp.get()->getMass() - _exp_mass);
+}
 unsigned int PeptideMatch::getStart() const {
     return _start;
 }

src/core/peptidematch.h

@@ -70,6 +70,10 @@ public :
            /** @brief validate or invalidate peptides and proteins based automatic filters and manual checks
      * */
     void updateAutomaticFilters(const AutomaticFilterParameters & automatic_filter_parameters);
+    
+    /** @brief get delta between theoretical mass and experimental mass (z=1)
+      */
+    pappso::mz getDeltaMhplus() const;
 
 private :
     pappso::MsRunIdSp _msrunid_sp;

src/gui/peptide_list_view/peptidelistwindow.cpp

@@ -75,6 +75,7 @@ void PeptideListWindow::setProteinMatch(Project * p_project, ProteinMatch * p_pr
         _p_protein_match = p_protein_match;
         _peptide_table_model_p->setProteinMatch(p_project, p_protein_match);
         _p_proxy_model->setSourceModel(_peptide_table_model_p);
+        ui->proteinLabel->setText(p_protein_match->getProteinXtpSp().get()->getDescription());
     }
 
 }

src/gui/peptide_list_view/peptidetablemodel.cpp

@@ -98,7 +98,7 @@ int PeptideTableModel::rowCount(const QModelIndex &parent ) const {
     return 0;
 }
 int PeptideTableModel::columnCount(const QModelIndex &parent ) const {
-    return 13;
+    return 15;
 }
 QVariant PeptideTableModel::headerData(int section, Qt::Orientation orientation, int role) const
 {
@@ -133,6 +133,10 @@ QVariant PeptideTableModel::headerData(int section, Qt::Orientation orientation,
                 return QString("subgroups");
             case 12:
                 return QString("Evalue");
+            case 13:
+                return QString("theoretical MH+");
+            case 14:
+                return QString("delta MH+");
             }
         }
     }
@@ -200,7 +204,8 @@ QVariant PeptideTableModel::data(const QModelIndex &index, int role ) const {
             }
             if (col ==9) {
                 return QVariant((qreal) _p_protein_match->getPeptideMatchList().at(row)->getPeptideXtpSp().get()->size());
-            }if (col ==10) {
+            }
+            if (col ==10) {
                 GroupingGroup * p_grp = _p_protein_match->getGroupingGroupSp().get();
                 if (p_grp != nullptr) return QVariant((qreal)  p_grp->countSubgroupPresence(_p_protein_match->getPeptideMatchList().at(row)));
                 return QVariant();
@@ -214,6 +219,14 @@ QVariant PeptideTableModel::data(const QModelIndex &index, int role ) const {
                 return QVariant((qreal) _p_protein_match->getPeptideMatchList().at(row)->getEvalue());
             }
         
+        if (col ==13) {
+                return QVariant((qreal) _p_protein_match->getPeptideMatchList().at(row)->getPeptideXtpSp().get()->getMz(1));
+            
+        }
+        if (col ==14) {
+                return QVariant((qreal) _p_protein_match->getPeptideMatchList().at(row)->getDeltaMhplus());
+            
+        }
         }
         return QString("Row%1, Column%2")
                .arg(index.row() + 1)