org.jscience.chemistry.quantum.basis
Class BasisSet

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

public class BasisSet
extends java.lang.Object

Represents an entire basis set (say sto-3g ... etc.)

Constructor Summary

BasisSet(java.lang.String name)
Creates a new instance of Basis

Method Summary

void	addAtomicBasis(AtomicBasis basis) Add a relevent atomic basis to this basis set
AtomicBasis	getAtomicBasis(java.lang.String symbol) Returns appropriate basis for a given atomic symbol.
java.lang.String	getName() Getter for property name.
void	setName(java.lang.String name) Setter for property name.

Methods inherited from class java.lang.Object

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

Constructor Detail

BasisSet

public BasisSet(java.lang.String name)

Creates a new instance of Basis

Parameters:

name - - the name of this basis set (say "sto-3g")

Method Detail

getName

public java.lang.String getName()

Getter for property name.

Returns:

Value of property name.

setName

public void setName(java.lang.String name)

Setter for property name.

Parameters:

name - New value of property name.

addAtomicBasis

public void addAtomicBasis(AtomicBasis basis)

Add a relevent atomic basis to this basis set

Parameters:

basis - the instance of AtomicBasis to be added to this basis set

getAtomicBasis

public AtomicBasis getAtomicBasis(java.lang.String symbol)

Returns appropriate basis for a given atomic symbol. Will throw BasisNotFoundException if the basis set does not contain atomic basis for the requested atomic symbol.

Parameters:

symbol - for which the basis is requested

Returns:

instance of AtomicBasis

Throws:

BasisNotFoundException - DOCUMENT ME!