WIP: on xic widget

src/core/peptideevidence.cpp

@@ -55,6 +55,10 @@ PeptideEvidence::PeptideEvidence(const PeptideEvidence & other): PeptideEvidence
 
 }
 
+pappso::mz PeptideEvidence::getTheoreticalMz() const {
+    return (getPeptideXtpSp().get()->getMz(getCharge()));
+}
+
 PeptideEvidenceSp PeptideEvidence::makePeptideEvidenceSp() const {
     return std::make_shared<PeptideEvidence>(*this);
 }

src/core/peptideevidence.h

@@ -115,9 +115,14 @@ public :
     pappso::mz getDeltaMass() const;
     
     /** @brief get delta in ppm between theoretical mhplus mass and mhplus experimental mass
-     * theoretical mhplus mass - mhplus experimental mass
+     * @return theoretical mhplus mass - mhplus experimental mass
       */
     pappso::mz getPpmDeltaMass() const;
+    
+    /** @brief get theoretical (not observed) m/z based on peptide composition and charge
+     * @return theoretical mz mass
+      */
+    pappso::mz getTheoreticalMz() const;
 
     ValidationState getValidationState() const;
 

src/gui/xic_view/xic_box/xic_box.ui

@@ -15,21 +15,82 @@
   </property>
   <layout class="QVBoxLayout" name="verticalLayout_2">
    <item>
-    <layout class="QHBoxLayout" name="horizontalLayout">
-     <item>
-      <widget class="QLabel" name="peptide_label">
-       <property name="sizePolicy">
-        <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
-         <horstretch>0</horstretch>
-         <verstretch>0</verstretch>
-        </sizepolicy>
-       </property>
-       <property name="text">
-        <string>TextLabel</string>
-       </property>
-      </widget>
-     </item>
-    </layout>
+    <widget class="QWidget" name="widget" native="true">
+     <property name="sizePolicy">
+      <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
+       <horstretch>0</horstretch>
+       <verstretch>0</verstretch>
+      </sizepolicy>
+     </property>
+     <layout class="QHBoxLayout" name="horizontalLayout_2">
+      <item>
+       <widget class="QLabel" name="peptide_label">
+        <property name="sizePolicy">
+         <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
+          <horstretch>0</horstretch>
+          <verstretch>0</verstretch>
+         </sizepolicy>
+        </property>
+        <property name="text">
+         <string>peptide label</string>
+        </property>
+       </widget>
+      </item>
+      <item>
+       <widget class="QLabel" name="msrun_label">
+        <property name="text">
+         <string>msrun file</string>
+        </property>
+       </widget>
+      </item>
+      <item>
+       <widget class="QLabel" name="mz_label">
+        <property name="text">
+         <string>mz</string>
+        </property>
+       </widget>
+      </item>
+      <item>
+       <widget class="QLabel" name="charge_label">
+        <property name="text">
+         <string>charge</string>
+        </property>
+       </widget>
+      </item>
+      <item>
+       <spacer name="horizontalSpacer">
+        <property name="orientation">
+         <enum>Qt::Horizontal</enum>
+        </property>
+        <property name="sizeHint" stdset="0">
+         <size>
+          <width>40</width>
+          <height>20</height>
+         </size>
+        </property>
+       </spacer>
+      </item>
+      <item>
+       <widget class="QPushButton" name="pushButton">
+        <property name="sizePolicy">
+         <sizepolicy hsizetype="Minimum" vsizetype="Minimum">
+          <horstretch>0</horstretch>
+          <verstretch>0</verstretch>
+         </sizepolicy>
+        </property>
+        <property name="maximumSize">
+         <size>
+          <width>16</width>
+          <height>16</height>
+         </size>
+        </property>
+        <property name="text">
+         <string>X</string>
+        </property>
+       </widget>
+      </item>
+     </layout>
+    </widget>
    </item>
    <item>
     <layout class="QVBoxLayout" name="verticalLayout">
@@ -56,5 +117,25 @@
   </customwidget>
  </customwidgets>
  <resources/>
- <connections/>
+ <connections>
+  <connection>
+   <sender>pushButton</sender>
+   <signal>clicked()</signal>
+   <receiver>XicBox</receiver>
+   <slot>remove()</slot>
+   <hints>
+    <hint type="sourcelabel">
+     <x>378</x>
+     <y>25</y>
+    </hint>
+    <hint type="destinationlabel">
+     <x>585</x>
+     <y>98</y>
+    </hint>
+   </hints>
+  </connection>
+ </connections>
+ <slots>
+  <slot>remove()</slot>
+ </slots>
 </ui>

src/gui/xic_view/xic_box/xicbox.cpp

@@ -64,6 +64,10 @@ XicBox::~XicBox()
     _xic_thread.wait();
 }
 
+void XicBox::remove() {
+    _p_xic_window->removeXicBox(this);
+}
+
 void XicBox::error(QString error_message) {
     QMessageBox::warning(this,
                          tr("Error trying to save spectrum to SVG file :"), error_message);
@@ -73,13 +77,16 @@ void XicBox::setPeptideEvidence(const PeptideEvidence * p_peptide_evidence) {
 
     _p_peptide_evidence = p_peptide_evidence;
     ui->peptide_label->setText(_p_peptide_evidence->getPeptideXtpSp().get()->toString());
+    ui->msrun_label->setText(_p_peptide_evidence->getMsRunP()->getFilename());
+    ui->charge_label->setText(QString("%1").arg(_p_peptide_evidence->getCharge()));
+    ui->mz_label->setText(QString::number(_p_peptide_evidence->getTheoreticalMz(), 'f', 4));
 
     //get same xic peptide evidence (msrun, peptide, charge)
     //p_projet
     _peptide_evidence_list.clear();
     _p_xic_window->getProjectWindow()->getProjectP()->getSameXicPeptideEvidenceList(p_peptide_evidence, _peptide_evidence_list);
 
-    emit loadXic(_p_peptide_evidence->getMsRunP(), _p_peptide_evidence->getPeptideXtpSp().get()->getMz(_p_peptide_evidence->getCharge()), _p_xic_window->getXicExtractPrecision(), XicExtractMethod::max);
+    emit loadXic(_p_peptide_evidence->getMsRunP(), _p_peptide_evidence->getTheoreticalMz(), _p_xic_window->getXicExtractPrecision(), XicExtractMethod::max);
 
 }
 

src/gui/xic_view/xic_box/xicbox.h

@@ -52,6 +52,7 @@ public:
 signals :
     void loadXic(const MsRun * p_msrun, pappso::mz mz, pappso::PrecisionP precision, XicExtractMethod method);
 private slots:
+    void remove();
     void setXic(pappso::XicSp xic_sp);
     void error(QString error_message);
 private:

src/gui/xic_view/xicwindow.cpp

@@ -64,6 +64,13 @@ void XicWindow::addXic(const PeptideEvidence * p_peptide_evidence) {
     ui->xic_vertical_layout->layout()->addWidget(p_box);
 }
 
+
+void XicWindow::removeXicBox(XicBox * xic_box) {
+    xic_box->setVisible(false);
+    ui->xic_vertical_layout->layout()->removeWidget(xic_box);
+    delete xic_box;
+}
+
 pappso::PrecisionP XicWindow::getXicExtractPrecision() const {
     return (pappso::Precision::getPpmInstance(10));
 }

src/gui/xic_view/xicwindow.h

@@ -57,6 +57,7 @@ public:
     
 protected:
     ProjectWindow * getProjectWindow();
+    void removeXicBox(XicBox * xic_box);
 private:
     ProjectWindow * _project_window;
     Ui::XicWindow *ui;