Package org.jmol.quantum

Class MepCalculation

java.lang.Object
org.jmol.quantum.QuantumCalculation
org.jmol.quantum.MepCalculation
Direct Known Subclasses:
MlpCalculation
public class MepCalculation extends QuantumCalculation

  • Field Details

    • ONE_OVER_D

      protected static final int ONE_OVER_D
      See Also:

    • E_MINUS_D_OVER_2

      protected static final int E_MINUS_D_OVER_2
      See Also:

    • ONE_OVER_ONE_PLUS_D

      protected static final int ONE_OVER_ONE_PLUS_D
      See Also:

    • E_MINUS_D

      protected static final int E_MINUS_D
      See Also:

    • distanceMode

      protected int distanceMode

    • potentials

      private float[] potentials

    • atomCoordAngstroms

      private javajs.util.P3[] atomCoordAngstroms

    • bsSelected

      private javajs.util.BS bsSelected

    • vwr

      private Viewer vwr

    • htAtomicPotentials

      protected Map<String,Object> htAtomicPotentials

    • resourceName

      protected String resourceName

  • Constructor Details

    • MepCalculation

      public MepCalculation()

  • Method Details

    • set

      public void set(Viewer vwr)

    • assignPotentials

      public void assignPotentials(Atom[] atoms, float[] potentials, javajs.util.BS bsAromatic, javajs.util.BS bsCarbonyl, javajs.util.BS bsIgnore, String data)
      Parameters:
      atoms -
      potentials -
      bsAromatic -
      bsCarbonyl -
      bsIgnore -
      data -

    • setup

      public void setup(int calcType, float[] potentials, javajs.util.P3[] atomCoordAngstroms, javajs.util.BS bsSelected)

    • calculate

      public void calculate(VolumeData volumeData, javajs.util.BS bsSelected, javajs.util.P3[] xyz, Atom[] atoms, float[] potentials, int calcType)

    • getValueAtPoint

      public float getValueAtPoint(javajs.util.P3 pt)

    • process

      protected void process()
      Specified by:
      process in class QuantumCalculation

    • valueFor

      public float valueFor(float x0, float d2, int distanceMode)

    • getTabulatedPotential

      protected float getTabulatedPotential(Atom atom)

    • getAtomicPotentials

      protected void getAtomicPotentials(String data, String resourceName)

    • createCube

      public void createCube()
      Specified by:
      createCube in class QuantumCalculation