cct.gaussian
Class GaussianCube

java.lang.Object
  cct.gaussian.GaussianCube

public class GaussianCube
extends java.lang.Object

Title:

Description:

Copyright: Copyright (c) 2007

Company: ANU

Field Summary

(package private) static int	ANGSTROM_UNITS
(package private) static int	BOHR_UNITS
(package private) static double	ONE_BOHR
(package private) static float	ONE_BOHR_FLOAT

Constructor Summary

GaussianCube()

Method Summary

int	countCubes()
static void	extractGeometry(java.lang.String filename, MoleculeInterface molecule)
float[][]	getAxisVectors()
java.lang.String	getCubeDescription()
java.lang.String	getCubeLabel(int n)
float[]	getDataOrigin()
float	getDefaultIsovalue()
float	getMaxFunValue()
float	getMinFunValue()
void	getMolecule(MoleculeInterface molecule)
int[]	getNumberOfVoxels()
java.lang.String	getTitle()
float[][][]	getVolumetricData()
float[][][]	getVolumetricData(int n)
boolean	isPositiveValuesOnly()
void	parseGaussianCube()
void	parseVolumetricData(java.lang.String filename) Loads Gaussian cube file
void	removeVolumetricData(int n)
void	saveGaussianCube(int n)
void	saveGaussianCube(int n, java.lang.String filename)

Methods inherited from class java.lang.Object

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

Field Detail

ONE_BOHR

static final double ONE_BOHR

See Also:

Constant Field Values

ONE_BOHR_FLOAT

static final float ONE_BOHR_FLOAT

See Also:

Constant Field Values

BOHR_UNITS

static int BOHR_UNITS

ANGSTROM_UNITS

static int ANGSTROM_UNITS

Constructor Detail

GaussianCube

public GaussianCube()

Method Detail

extractGeometry

public static void extractGeometry(java.lang.String filename,
                                   MoleculeInterface molecule)
                            throws java.lang.Exception

Throws:

java.lang.Exception

parseVolumetricData

public void parseVolumetricData(java.lang.String filename)
                         throws java.lang.Exception

Loads Gaussian cube file

Parameters:

filename - String - file name

Throws:

java.lang.Exception

getDataOrigin

public float[] getDataOrigin()

getNumberOfVoxels

public int[] getNumberOfVoxels()

getAxisVectors

public float[][] getAxisVectors()

getVolumetricData

public float[][][] getVolumetricData()

getVolumetricData

public float[][][] getVolumetricData(int n)

removeVolumetricData

public void removeVolumetricData(int n)

getCubeLabel

public java.lang.String getCubeLabel(int n)

countCubes

public int countCubes()

getMolecule

public void getMolecule(MoleculeInterface molecule)

getTitle

public java.lang.String getTitle()

getCubeDescription

public java.lang.String getCubeDescription()

parseGaussianCube

public void parseGaussianCube()
                       throws java.lang.Exception

Throws:

java.lang.Exception

saveGaussianCube

public void saveGaussianCube(int n)
                      throws java.lang.Exception

Throws:

java.lang.Exception

saveGaussianCube

public void saveGaussianCube(int n,
                             java.lang.String filename)
                      throws java.lang.Exception

Throws:

java.lang.Exception

getDefaultIsovalue

public float getDefaultIsovalue()

isPositiveValuesOnly

public boolean isPositiveValuesOnly()

getMinFunValue

public float getMinFunValue()

getMaxFunValue

public float getMaxFunValue()