Merge pull request #1874 from ghutchis/improve-spectra-uv-nmr

Improve spectra plots, including UV, CD and NMR
OpenChemistry · Dec 20, 2024 · 47545da · 47545da
2 parents e4825cc + b89a732
commit 47545da
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diff --git a/avogadro/qtplugins/spectra/spectra.cpp b/avogadro/qtplugins/spectra/spectra.cpp
@@ -106,6 +106,10 @@ void Spectra::openDialog()
   }
 
   gatherSpectra();
+  // update the elements
+  auto elements = m_molecule->atomicNumbers();
+  std::vector<unsigned char> atomicNumbers(elements.begin(), elements.end());
+  m_dialog->setElements(atomicNumbers);
   m_dialog->show();
 }