org.jscience.chemistry.quantum.basis
Class Orbital

java.lang.Object
  org.jscience.chemistry.quantum.basis.Orbital

public class Orbital
extends java.lang.Object

Represents an orbital type and its coefficients and exponents in AtomicBasis.

Constructor Summary

Orbital(java.lang.String type)
Creates a new instance of Orbital

Method Summary

void	addCoefficient(double coeff) adds a coefficient to this Orbital entry
void	addEntry(double coeff, double exp) adds a (coefficient, exponent) pair to this Orbital entry
void	addExponent(double exp) adds a exponent to this Orbital entry
java.util.ArrayList	getCoefficients() Getter for property coefficients.
java.util.ArrayList	getExponents() Getter for property exponents.
java.lang.String	getType() Getter for property type.
void	setCoefficients(java.util.ArrayList coefficients) Setter for property coefficients.
void	setExponents(java.util.ArrayList exponents) Setter for property exponents.
void	setType(java.lang.String type) Setter for property type.

Methods inherited from class java.lang.Object

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

Constructor Detail

Orbital

public Orbital(java.lang.String type)

Creates a new instance of Orbital

Parameters:

type - the type of this orbital (e.g. 'S', 'P', 'D' etc...)

Method Detail

getType

public java.lang.String getType()

Getter for property type.

Returns:

Value of property type.

setType

public void setType(java.lang.String type)

Setter for property type.

Parameters:

type - New value of property type.

getCoefficients

public java.util.ArrayList getCoefficients()

Getter for property coefficients.

Returns:

Value of property coefficients.

setCoefficients

public void setCoefficients(java.util.ArrayList coefficients)

Setter for property coefficients.

Parameters:

coefficients - New value of property coefficients.

getExponents

public java.util.ArrayList getExponents()

Getter for property exponents.

Returns:

Value of property exponents.

setExponents

public void setExponents(java.util.ArrayList exponents)

Setter for property exponents.

Parameters:

exponents - New value of property exponents.

addCoefficient

public void addCoefficient(double coeff)

adds a coefficient to this Orbital entry

Parameters:

coeff - the coefficient to be added

addExponent

public void addExponent(double exp)

adds a exponent to this Orbital entry

Parameters:

exp - the exponent to be added

addEntry

public void addEntry(double coeff,
                     double exp)

adds a (coefficient, exponent) pair to this Orbital entry

Parameters:

coeff - the coefficient to be added

exp - the exponent to be added