MO coefficients: MOPAC's Slater basis; a failure shows a message

View Coefficients threw "basis set is null" for a MOPAC calculation,
which writes no Gaussian basis set; on Windows that reached the
unhandled-exception box and left an empty dialog behind. The dialog now
uses the basis implied by the Slater exponents, as MoPanel and MoAoBasis
already do, ends its grid batch and frees the basis on a throw, and the
panel shows the dialog only after it is filled, with a message instead
when filling fails.

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01BTQ7mniRtDdhU7VF9tEVBD

Author: andy

src/apps/builder/MoCoeffs.C

@@ -27,6 +27,7 @@
 #include "dsm/IPropCalculation.H"
 #include "dsm/ICalculation.H"
 #include "dsm/PropFactory.H"
+#include "dsm/ICalcUtils.H"
 
 #include "inv/ChemKit/ChemColor.H"
 
@@ -160,7 +161,12 @@ void MoCoeffs::showCoeffs(ICalculation *expt, int moNum,
 {
    SetTitle( wxString::Format (_T("ECCE MO Coefficients: %d"), moNum));
 
-   p_grid->BeginBatch();
+   //  Ends the batch on a throw too, or the grid never repaints.
+   struct BatchGuard {
+      wxGrid *g;
+      explicit BatchGuard(wxGrid *grid) : g(grid) { g->BeginBatch(); }
+      ~BatchGuard() { g->EndBatch(); }
+   } batch(p_grid);
 
    // Clear table
    p_grid->DeleteRows(0,p_grid->GetNumberRows());
@@ -180,8 +186,14 @@ void MoCoeffs::showCoeffs(ICalculation *expt, int moNum,
 
    Fragment frag;
    expt->getFragment(frag);
-   TGBSConfig *gbsConfig = expt->gbsConfig();
+   std::unique_ptr<TGBSConfig> gbsOwned(expt->gbsConfig());
+   //  A semiempirical code (MOPAC) writes no basis set; use the one its
+   //  Slater exponents imply, as MoPanel and MoAoBasis do.
+   if (!gbsOwned || gbsOwned->empty())
+      gbsOwned.reset(ICalcUtils::slaterBasisConfig(expt));
+   TGBSConfig *gbsConfig = gbsOwned.get();
    INTERNALEXCEPTION(gbsConfig,"basis set is null.");
+   INTERNALEXCEPTION(moCoefs,"MO coefficients are missing.");
 
    //  MOAOORDER-marked calcs (currently ORCA) store MO with columns in
    //  the PARSER's canonical order, not TGBSConfig's own -- see
@@ -418,17 +430,8 @@ void MoCoeffs::showCoeffs(ICalculation *expt, int moNum,
                wxString::Format("%.2f", 100.0*(*percent)[r]));
    }
 
-   p_grid->EndBatch();
-
-
    p_grid->AutoSizeColumns();
    GetSizer()->Fit(this);
-
-   //  gbsConfig() returns a NEW TGBSConfig this function owns (a
-   //  pre-existing leak here, same shape MoDiagramPanel.C's other
-   //  gbsConfig() call sites already guard against with "delete
-   //  config" -- fixed while adding a second consumer of it above).
-   delete gbsConfig;
 }
 
 

src/apps/builder/MoPanel.C

@@ -8,6 +8,7 @@
   using std::make_pair;
 
 #include <wx/link.h>
+#include <wx/msgdlg.h>
 #include <wx/stopwatch.h>
 #include <wx/settings.h>
 #include <wx/textctrl.h>
@@ -1001,8 +1002,7 @@ void MoPanel::showCoeffs(bool force)
    if (p_coeffsDlg == 0) {
       p_coeffsDlg = new MoCoeffs(this);
    }
-   if (force) p_coeffsDlg->Show();
-   if (p_coeffsDlg->IsShownOnScreen()) {
+   if (force || p_coeffsDlg->IsShownOnScreen()) {
       //  The per-function percentages are the alpha ones; the dialog
       //  itself only reads the alpha coefficients.
       MoAoBasis::Composition comp;
@@ -1012,9 +1012,18 @@ void MoPanel::showCoeffs(bool force)
           mo <= (int)p_aoRows[0].size() &&
           p_aoBasis->analyse(p_aoRows[0][mo-1], MoAoBasis::MULLIKEN, comp))
          shown = &comp;
-      p_coeffsDlg->showCoeffs(
-            dynamic_cast<ICalculation*>(getCalculation()), mo,
-            shown ? &comp.perFunction : 0);
+      try {
+         p_coeffsDlg->showCoeffs(
+               dynamic_cast<ICalculation*>(getCalculation()), mo,
+               shown ? &comp.perFunction : 0);
+      } catch (const std::exception& ex) {
+         p_coeffsDlg->Hide();
+         wxMessageBox(wxString::Format("The coefficients of this orbital "
+                                       "cannot be shown: %s", ex.what()),
+                      "ECCE MO Coefficients", wxOK | wxICON_WARNING, this);
+         return;
+      }
+      if (force) p_coeffsDlg->Show();
    }
 }