cct.gaussian
Class GaussianCube

java.lang.Object
  extended by 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()