Merge pull request #1884 from ghutchis/update-nmr-shifts

Add B, P, O NMR shift defaults
OpenChemistry · Dec 22, 2024 · 0c8cf0f · 0c8cf0f
2 parents 06eec0b + 1320027
commit 0c8cf0f
Showing 1 changed file with 6 additions and 6 deletions.
diff --git a/avogadro/qtplugins/spectra/spectradialog.cpp b/avogadro/qtplugins/spectra/spectradialog.cpp
@@ -329,8 +329,8 @@ void SpectraDialog::changeSpectra()
       case 5: // 11B
         m_ui->xAxisMinimum->setValue(settings.value("xmin", 100.0).toDouble());
         m_ui->xAxisMaximum->setValue(settings.value("xmax", -120.0).toDouble());
-        // TODO: offset
-        m_ui->offsetSpinBox->setValue(settings.value("offset", 0.0).toDouble());
+        m_ui->offsetSpinBox->setValue(
+          settings.value("offset", 109.774).toDouble());
         break;
       case 6: // 13C
         m_ui->xAxisMinimum->setValue(settings.value("xmin", 200.0).toDouble());
@@ -347,8 +347,8 @@ void SpectraDialog::changeSpectra()
       case 8: // 17O
         m_ui->xAxisMinimum->setValue(settings.value("xmin", 1600.0).toDouble());
         m_ui->xAxisMaximum->setValue(settings.value("xmax", -50.0).toDouble());
-        // TODO: offset
-        m_ui->offsetSpinBox->setValue(settings.value("offset", 0.0).toDouble());
+        m_ui->offsetSpinBox->setValue(
+          settings.value("offset", 347.782).toDouble());
         break;
       case 9: // 19F
         m_ui->xAxisMinimum->setValue(settings.value("xmin", 60.0).toDouble());
@@ -365,8 +365,8 @@ void SpectraDialog::changeSpectra()
       case 15: // 31P
         m_ui->xAxisMinimum->setValue(settings.value("xmin", 250.0).toDouble());
         m_ui->xAxisMaximum->setValue(settings.value("xmax", -250.0).toDouble());
-        // TODO: offset
-        m_ui->offsetSpinBox->setValue(settings.value("offset", 0.0).toDouble());
+        m_ui->offsetSpinBox->setValue(
+          settings.value("offset", 392.841).toDouble());
         break;
       default:
         m_ui->xAxisMinimum->setValue(settings.value("xmax", 100.0).toDouble());