cct.siesta
Class Siesta

java.lang.Object
  extended by cct.siesta.Siesta

public class Siesta
extends java.lang.Object

Title: Computational Chemistry Tookit

Description:

Copyright: Copyright (c) 2005-2008 Dr. Vladislav Vassiliev

Company: ANU


Constructor Summary
protected Siesta()
           
 
Method Summary
static java.util.HashMap<java.lang.Integer,ChemicalSpeciesLabel> formChemicalSpeciesLabels(MoleculeInterface molec)
          Creates a new set of ChemicalSpeciesLabels
static AtomicCoordinatesFormat getDefaultAtomicCoordinatesFormat()
           
static java.util.HashMap<java.lang.Integer,ChemicalSpeciesLabel> updateChemicalSpeciesLabels(MoleculeInterface molec, java.util.HashMap<java.lang.Integer,ChemicalSpeciesLabel> chemicalSpeciesLabels)
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

Siesta

protected Siesta()
Method Detail

getDefaultAtomicCoordinatesFormat

public static AtomicCoordinatesFormat getDefaultAtomicCoordinatesFormat()

formChemicalSpeciesLabels

public static java.util.HashMap<java.lang.Integer,ChemicalSpeciesLabel> formChemicalSpeciesLabels(MoleculeInterface molec)
Creates a new set of ChemicalSpeciesLabels

Parameters:
molec - MoleculeInterface - molecule
Returns:
HashMap - ChemicalSpeciesLabels

updateChemicalSpeciesLabels

public static java.util.HashMap<java.lang.Integer,ChemicalSpeciesLabel> updateChemicalSpeciesLabels(MoleculeInterface molec,
                                                                                                    java.util.HashMap<java.lang.Integer,ChemicalSpeciesLabel> chemicalSpeciesLabels)