add toggle to switch between normal/log intensity specta

support "RT:" retention time flag in NIST formted files
eugenemel · May 18, 2017 · f8815ca · f8815ca
1 parent b929401
commit f8815ca
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Showing 3 changed files with 18 additions and 2 deletions.
diff --git a/database.cpp b/database.cpp
@@ -550,7 +550,9 @@ vector<Compound*> Database::loadNISTLibrary(QString fileName) {
             if(!id.isEmpty()) cpd->id = id.toStdString();
          } else if (line.startsWith("LOGP:",Qt::CaseInsensitive)) {
             cpd->logP = line.mid(5,line.length()).simplified().toDouble();
-         } else if (line.startsWith("SMILE:",Qt::CaseInsensitive)) {
+        } else if (line.startsWith("RT:",Qt::CaseInsensitive)) {
+           cpd->expectedRt= line.mid(3,line.length()).simplified().toDouble();
+        } else if (line.startsWith("SMILE:",Qt::CaseInsensitive)) {
             QString smileString = line.mid(7,line.length()).simplified();
             if(!smileString.isEmpty()) cpd->smileString=smileString.toStdString();
          } else if (line.startsWith("PRECURSORMZ:",Qt::CaseInsensitive)) {
@@ -572,7 +574,7 @@ vector<Compound*> Database::loadNISTLibrary(QString fileName) {
          } else if (line.startsWith("ion mode:",Qt::CaseInsensitive)) {
             if(line.contains("neg",Qt::CaseInsensitive)) cpd->ionizationMode=-1;
             if(line.contains("pos",Qt::CaseInsensitive)) cpd->ionizationMode=+1;
-         } else if (line.startsWith("Comment:",Qt::CaseInsensitive)) {
+
              QString comment = line.mid(8,line.length()).simplified();
              if (comment.contains(formulaMatch)){
                  cpd->formula=formulaMatch.capturedTexts().at(1).toStdString();

diff --git a/spectrawidget.cpp b/spectrawidget.cpp
@@ -4,6 +4,7 @@ SpectraWidget::SpectraWidget(MainWindow* mw) {
     this->mainwindow = mw;
    _currentScan = NULL;
    _avgScan = NULL;
+   _log10Transform=false;
 
     initPlot();
 
@@ -71,6 +72,9 @@ void SpectraWidget::setCurrentScan(Scan* scan) {
         //}
         links.clear();
         _currentScan->deepcopy(scan);
+        if(_log10Transform) {
+            _currentScan->log10Transform();
+        }
     }
 }
 
@@ -826,6 +830,8 @@ void SpectraWidget::resetZoom() {
     replot();
 }
 
+
+
 void SpectraWidget::zoomIn() {
     float D = (_maxX-_minX)/2;
     if (D < 0.5 ) return;
@@ -866,6 +872,12 @@ void SpectraWidget::contextMenuEvent(QContextMenuEvent * event) {
     QAction* a1 = menu.addAction("Go To Scan");
     connect(a1, SIGNAL(triggered()), SLOT(gotoScan()));
 
+    QAction* a6 = menu.addAction("Log10 Transform");
+    a6->setCheckable(true);
+    a6->setChecked(_log10Transform);
+    connect(a6, SIGNAL(toggled(bool)), SLOT(setLog10Transform(bool)));
+    connect(a6, SIGNAL(toggled(bool)),  SLOT(resetZoom()));
+
     QAction* a3b = menu.addAction("Find Similar Scans");
     connect(a3b, SIGNAL(triggered()), SLOT(findSimilarScans()));
 

diff --git a/spectrawidget.h b/spectrawidget.h
@@ -41,6 +41,7 @@ public slots:
                     void zoomOut();
                     void setProfileMode() { _profileMode=true;  }
                     void setCentroidedMode() { _profileMode=false; }
+                    void setLog10Transform(bool flag) { _log10Transform=flag; }
                     void setCurrentScan(Scan* scan);
                     void constructAverageScan(float rtmin, float rtmax);
                     void findSimilarScans();
@@ -59,6 +60,7 @@ public slots:
                     bool  _resetZoomFlag;
                     bool  _profileMode;
                     bool  _showOverlay;
+                    bool  _log10Transform;
 
                     float _minX;
                     float _maxX;