edu.davidson.chm.waveFunction
Class Orbital_2px

java.lang.Object
  edu.davidson.chm.waveFunction.WaveFunction
      edu.davidson.chm.waveFunction.Orbital_2px

public class Orbital_2px
extends WaveFunction

Defines the hydrogenic 2px orbital

Constructor Summary

Orbital_2px()

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

equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

Orbital_2px

public Orbital_2px()

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)