cct.math
Class Crystal

java.lang.Object
  extended by cct.math.Crystal

public class Crystal
extends java.lang.Object

Title: Computational Chemistry Tookit

Description:

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

Company: ANU


Field Summary
static double RADIANS_TO_DEGREES
           
 
Constructor Summary
protected Crystal()
           
 
Method Summary
static double[][] getCartesianFromFractional(double[][] fractional, int nCenters, double[][] latticeVectors)
           
static double[][] getCartesianToFractionalTransMatrix(double[] latticePars)
           
static double[] getDefaultLatticeParameters(MoleculeInterface molec, double space)
           
static double[] latticeParamFromLatticeVectors(double[][] latticeVectors)
           
static void validateLatticeParameters(double a, double b, double c, double alpha, double beta, double gamma)
          Validates lattice parameters.
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

RADIANS_TO_DEGREES

public static final double RADIANS_TO_DEGREES
See Also:
Constant Field Values
Constructor Detail

Crystal

protected Crystal()
Method Detail

latticeParamFromLatticeVectors

public static double[] latticeParamFromLatticeVectors(double[][] latticeVectors)

getDefaultLatticeParameters

public static double[] getDefaultLatticeParameters(MoleculeInterface molec,
                                                   double space)

getCartesianToFractionalTransMatrix

public static double[][] getCartesianToFractionalTransMatrix(double[] latticePars)

getCartesianFromFractional

public static double[][] getCartesianFromFractional(double[][] fractional,
                                                    int nCenters,
                                                    double[][] latticeVectors)
                                             throws java.lang.Exception
Throws:
java.lang.Exception

validateLatticeParameters

public static void validateLatticeParameters(double a,
                                             double b,
                                             double c,
                                             double alpha,
                                             double beta,
                                             double gamma)
                                      throws java.lang.Exception
Validates lattice parameters. Alpha, beta and gamma are expected in degrees

Parameters:
a - double
b - double
c - double
alpha - double
beta - double
gamma - double
Throws:
java.lang.Exception