Class MepCalculation

Method Details

• set

  public void set(Viewer vwr)

• assignPotentials

  public void assignPotentials(Atom[] atoms, float[] potentials, BS bsAromatic, BS bsCarbonyl, BS bsIgnore, String data)

  Parameters:

  atoms -

  potentials -

  bsAromatic -

  bsCarbonyl -

  bsIgnore -

  data -

• setup

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

• calculate

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

• getValueAtPoint

  public float getValueAtPoint(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