edu.davidson.chm.waveFunction
Class Orbital_4py

java.lang.Object
  extended by edu.davidson.chm.waveFunction.WaveFunction
      extended by edu.davidson.chm.waveFunction.Orbital_4py

public class Orbital_4py
extends WaveFunction


Constructor Summary
Orbital_4py()
           
 
Method Summary
 double getMaxR(double _fraction)
          Returns the maximum displacement from the nucleus at which the wave function has a value characterized by _fraction.
 double[] getValue(double _r, double _theta, double _phi)
          Returns the value of the wave function for a set of spherical coordinates _r (normalized distance from the nucleus), _theta (angle from the z axis), and _phi (angle from the x axis in the xy plane).
 double[] getValueXYZ(double x, double y, double z)
          Returns the value of the wave function for a set of cartesian coordinates.
 
Methods inherited from class edu.davidson.chm.waveFunction.WaveFunction
getID, setID
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

Orbital_4py

public Orbital_4py()
Method Detail

getMaxR

public double getMaxR(double _fraction)
Description copied from class: WaveFunction
Returns the maximum displacement from the nucleus at which the wave function has a value characterized by _fraction. This method is used in ElectronDensity.class to determine the appropriate limits for the plot. The parameter _fraction might, for example, refer to a certain fraction of the maximum value of the wave function.

Specified by:
getMaxR in class WaveFunction

getValue

public double[] getValue(double _r,
                         double _theta,
                         double _phi)
Description copied from class: WaveFunction
Returns the value of the wave function for a set of spherical coordinates _r (normalized distance from the nucleus), _theta (angle from the z axis), and _phi (angle from the x axis in the xy plane). The value _r must include the normalization by Z/a, where Z is the nuclear charge and a is the Bohr radius. The function returns a two-dimensional array containing the real (element 0) and imaginary (element 1) components of the wave function.

Specified by:
getValue in class WaveFunction

getValueXYZ

public double[] getValueXYZ(double x,
                            double y,
                            double z)
Description copied from class: WaveFunction
Returns the value of the wave function for a set of cartesian coordinates.

Specified by:
getValueXYZ in class WaveFunction
See Also:
WaveFunction.getValue(double, double, double)