cct.gaussian
Class GaussianSnapshot

java.lang.Object
  extended by cct.gaussian.GaussianSnapshot

public class GaussianSnapshot
extends java.lang.Object

Title: Computational Chemistry Tookit

Description:

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

Company: ANU


Constructor Summary
GaussianSnapshot()
           
 
Method Summary
 void addGeometry(java.lang.String type, MolecularGeometry geom)
           
 void addProperty(java.lang.String type, double value)
           
 MolecularGeometry getGeometry(java.lang.String type)
           
 double[][] getLatticeVectors()
           
 long getOffset()
           
 double getProperty(java.lang.String type)
           
 boolean hasEnergyTerm(java.lang.String type)
           
static void main(java.lang.String[] args)
           
 void setOffset(long offset)
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

GaussianSnapshot

public GaussianSnapshot()
Method Detail

setOffset

public void setOffset(long offset)

getOffset

public long getOffset()

addProperty

public void addProperty(java.lang.String type,
                        double value)

addGeometry

public void addGeometry(java.lang.String type,
                        MolecularGeometry geom)

getProperty

public double getProperty(java.lang.String type)
                   throws java.lang.Exception
Throws:
java.lang.Exception

getGeometry

public MolecularGeometry getGeometry(java.lang.String type)

hasEnergyTerm

public boolean hasEnergyTerm(java.lang.String type)

getLatticeVectors

public double[][] getLatticeVectors()

main

public static void main(java.lang.String[] args)