Fix ticket #1912 - inconsistent number of canonical/localized orbitals

nutjunkie · May 14, 2019 · 3520df6 · 3520df6
1 parent 9b8641d
commit 3520df6
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Showing 3 changed files with 12 additions and 14 deletions.
diff --git a/src/Data/LocalizedOrbitals.h b/src/Data/LocalizedOrbitals.h
@@ -53,10 +53,11 @@ namespace Data {
 
          QString label(unsigned index, bool alpha = true) const
          {
-             QString s(QString::number(index+1));
-             unsigned n(alpha ? m_nAlpha : m_nBeta);
-             if (index < n)  s += " (occ)";
-             return s;
+            unsigned n(alpha ? m_nAlpha : m_nBeta);
+            QString  s(alpha ? "Alpha " : "Beta ");
+            s += QString::number(index+1);
+            if (index < n)  s += " (occ)";
+            return s;
          }
 
          unsigned labelIndex(bool const alpha) const

diff --git a/src/Layer/CanonicalOrbitalsLayer.C b/src/Layer/CanonicalOrbitalsLayer.C
@@ -140,12 +140,13 @@ QString CanonicalOrbitals::description(Data::SurfaceInfo const& info,
 
    if (type.isOrbital()) {
       unsigned index(type.index());
-      label = m_canonicalOrbitals.label(index);
+      bool     isAlpha(type.kind() == Data::SurfaceType::AlphaOrbital);
+
+      label = m_canonicalOrbitals.label(index, isAlpha);
 
       if (tooltip) {
          double orbitalEnergy(0.0);
-         Data::SurfaceType::Kind kind(type.kind());
-         if (kind == Data::SurfaceType::AlphaOrbital) {
+         if (isAlpha) {
             orbitalEnergy = m_canonicalOrbitals.alphaOrbitalEnergy(index);
          }else {
             orbitalEnergy = m_canonicalOrbitals.betaOrbitalEnergy(index);

diff --git a/src/Layer/OrbitalsLayer.C b/src/Layer/OrbitalsLayer.C
@@ -207,17 +207,13 @@ QList<Data::GridData const*> Orbitals::findGrids(Data::SurfaceType::Kind const&
 QString Orbitals::description(Data::SurfaceInfo const& info, bool const tooltip)
 {
    Data::SurfaceType const& type(info.type());
-   QString label(type.toString());
+   QString label;
 
    if (type.isOrbital()) {
-      Data::SurfaceType::Kind kind(type.kind());
-
-      unsigned nElectrons = kind == Data::SurfaceType::AlphaOrbital ? nAlpha() : nBeta();
       unsigned index(type.index());
+      bool     isAlpha(type.kind() == Data::SurfaceType::AlphaOrbital);
 
-      if (index <= nElectrons) {
-         label += " (occ)";
-      }
+      label = m_orbitals.label(index, isAlpha);
    }
 
    if (tooltip) label += "\nIsovalue = " + QString::number(info.isovalue(), 'f', 3);