org.jscience.chemistry.quantum.basis
Class BasisSet

java.lang.Object
  extended by 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!