Merge pull request OpenChemistry#1845 from ghutchis/fixup-script-ener…

…gies Fix script energies
ghutchis · Dec 20, 2024 · 04d14b6 · 04d14b6
2 parents 33bce45 + 7921a2e
commit 04d14b6
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Showing 3 changed files with 8 additions and 4 deletions.
diff --git a/avogadro/calc/lennardjones.h b/avogadro/calc/lennardjones.h
@@ -35,6 +35,8 @@ class AVOGADROCALC_EXPORT LennardJones : public EnergyCalculator
     return "Universal Lennard-Jones potential";
   }
 
+  bool acceptsIons() const override { return true; }
+  bool acceptsRadicals() const override { return true; }
   bool acceptsUnitCell() const override { return true; }
 
   Core::Molecule::ElementMask elements() const override { return (m_elements); }

diff --git a/avogadro/qtplugins/forcefield/scriptenergy.cpp b/avogadro/qtplugins/forcefield/scriptenergy.cpp
@@ -122,7 +122,9 @@ Real ScriptEnergy::value(const Eigen::VectorXd& x)
              QString::number(x[i + 1]).toUtf8() + " " +
              QString::number(x[i + 2]).toUtf8() + "\n";
   }
+  // qDebug() << " wrote coords ";
   QByteArray result = m_interpreter->asyncWriteAndResponse(input);
+  // qDebug() << " got result " << result;
 
   // go through lines in result until we see "AvogadroEnergy: "
   QStringList lines = QString(result).remove('\r').split('\n');
@@ -325,7 +327,7 @@ void ScriptEnergy::readMetaData()
   m_inputFormat = inputFormatTmp;
 
   // check ions, radicals, unit cells
-  /*
+  /* e.g.,
         "unitCell": False,
         "gradients": True,
         "ion": False,

diff --git a/avogadro/qtplugins/forcefield/scriptenergy.h b/avogadro/qtplugins/forcefield/scriptenergy.h
@@ -61,9 +61,9 @@ class ScriptEnergy : public Avogadro::Calc::EnergyCalculator
 
   Core::Molecule::ElementMask elements() const override { return m_elements; }
   bool supportsGradients() const { return m_gradients; }
-  bool supportsIons() const { return m_ions; }
-  bool supportsRadicals() const { return m_radicals; }
-  bool supportsUnitCells() const { return m_unitCells; }
+  bool acceptsIons() const override { return m_ions; }
+  bool acceptsRadicals() const override { return m_radicals; }
+  bool acceptsUnitCell() const override { return m_unitCells; }
 
   // This will check if the molecule is valid for this script
   // and then start the external process