cct.adf
Class ADFOutput

java.lang.Object
  cct.adf.ADFOutput

All Implemented Interfaces:

OutputResultsInterface, StructureManagerInterface

public class ADFOutput
extends java.lang.Object
implements OutputResultsInterface, StructureManagerInterface

Title: Computational Chemistry Tookit

Description:

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

Company: ANU

Constructor Summary

ADFOutput()

Method Summary

VIBRATIONAL_SPECTRUM[]	availableVibrationalSpectra()
int	countFrequencies()
int	countSectionsWithGeometry()
int	countSpectra()
double[]	getAllTerms(java.lang.String term)
java.lang.String[]	getAvailPropToChart()
float[][]	getDisplacementVectors(int n)
double	getFrequency(int n)
void	getMolecularInterface(MoleculeInterface molec, int section_number)
ADFOutputSection	getSection(int section_number)
int[]	getSectionsWithGeometry()
void	getSpectrum(double[] x, double[] y, int dim, VIBRATIONAL_SPECTRUM type)
double	getSpectrumValue(int n, VIBRATIONAL_SPECTRUM spectrum)
float[][]	getStructure(int n)
float[][]	getStructure(int n, java.lang.String term)
boolean	hasDisplacementVectors()
boolean	hasInfraredSpectrum()
boolean	hasInteractiveChart()
boolean	hasJobSummary()
boolean	hasPDepolSpectrum()
boolean	hasRamanSpectrum()
boolean	hasUDepolSpectrum()
boolean	hasVCDSpectrum()
static void	main(java.lang.String[] args)
java.util.ArrayList<ADFAtom>	parseCoordinates(java.io.BufferedReader in)
void	parseFile(java.lang.String fileName) Parses ADF output file
java.util.ArrayList<ADFAtom>	parseInitialGeometry(java.io.BufferedReader in)
boolean	parseLogInfo(ADFOutputSection section, java.io.BufferedReader in)
boolean	parseSection(java.io.BufferedReader in)
void	selectSection(int n)
void	selectStructure(int number)
void	selectStructure(int number, java.lang.String term)

Methods inherited from class java.lang.Object

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

Constructor Detail

ADFOutput

public ADFOutput()

Method Detail

selectSection

public void selectSection(int n)

getSection

public ADFOutputSection getSection(int section_number)
                            throws java.lang.Exception

Throws:

java.lang.Exception

getMolecularInterface

public void getMolecularInterface(MoleculeInterface molec,
                                  int section_number)
                           throws java.lang.Exception

Throws:

java.lang.Exception

parseFile

public void parseFile(java.lang.String fileName)
               throws java.lang.Exception

Parses ADF output file

Parameters:

fileName - String - file name

Throws:

java.lang.Exception

parseSection

public boolean parseSection(java.io.BufferedReader in)
                     throws java.lang.Exception

Throws:

java.lang.Exception

parseLogInfo

public boolean parseLogInfo(ADFOutputSection section,
                            java.io.BufferedReader in)
                     throws java.lang.Exception

Throws:

java.lang.Exception

parseInitialGeometry

public java.util.ArrayList<ADFAtom> parseInitialGeometry(java.io.BufferedReader in)
                                                  throws java.lang.Exception

Throws:

java.lang.Exception

parseCoordinates

public java.util.ArrayList<ADFAtom> parseCoordinates(java.io.BufferedReader in)
                                              throws java.lang.Exception

Throws:

java.lang.Exception

countSectionsWithGeometry

public int countSectionsWithGeometry()

getSectionsWithGeometry

public int[] getSectionsWithGeometry()

getAvailPropToChart

public java.lang.String[] getAvailPropToChart()

getAllTerms

public double[] getAllTerms(java.lang.String term)

hasJobSummary

public boolean hasJobSummary()

Specified by:

hasJobSummary in interface OutputResultsInterface

hasInteractiveChart

public boolean hasInteractiveChart()

Specified by:

hasInteractiveChart in interface OutputResultsInterface

hasVCDSpectrum

public boolean hasVCDSpectrum()

Specified by:

hasVCDSpectrum in interface OutputResultsInterface

hasUDepolSpectrum

public boolean hasUDepolSpectrum()

Specified by:

hasUDepolSpectrum in interface OutputResultsInterface

hasPDepolSpectrum

public boolean hasPDepolSpectrum()

Specified by:

hasPDepolSpectrum in interface OutputResultsInterface

hasRamanSpectrum

public boolean hasRamanSpectrum()

Specified by:

hasRamanSpectrum in interface OutputResultsInterface

hasInfraredSpectrum

public boolean hasInfraredSpectrum()

Specified by:

hasInfraredSpectrum in interface OutputResultsInterface

getStructure

public float[][] getStructure(int n)

Specified by:

getStructure in interface StructureManagerInterface

getStructure

public float[][] getStructure(int n,
                              java.lang.String term)

Specified by:

getStructure in interface StructureManagerInterface

selectStructure

public void selectStructure(int number)
                     throws java.lang.Exception

Specified by:

selectStructure in interface StructureManagerInterface

Throws:

java.lang.Exception

selectStructure

public void selectStructure(int number,
                            java.lang.String term)
                     throws java.lang.Exception

Specified by:

selectStructure in interface StructureManagerInterface

Throws:

java.lang.Exception

availableVibrationalSpectra

public VIBRATIONAL_SPECTRUM[] availableVibrationalSpectra()

Specified by:

availableVibrationalSpectra in interface OutputResultsInterface

countFrequencies

public int countFrequencies()

Specified by:

countFrequencies in interface OutputResultsInterface

countSpectra

public int countSpectra()

Specified by:

countSpectra in interface OutputResultsInterface

getFrequency

public double getFrequency(int n)

Specified by:

getFrequency in interface OutputResultsInterface

getSpectrumValue

public double getSpectrumValue(int n,
                               VIBRATIONAL_SPECTRUM spectrum)

Specified by:

getSpectrumValue in interface OutputResultsInterface

hasDisplacementVectors

public boolean hasDisplacementVectors()

Specified by:

hasDisplacementVectors in interface OutputResultsInterface

getDisplacementVectors

public float[][] getDisplacementVectors(int n)

Specified by:

getDisplacementVectors in interface OutputResultsInterface

getSpectrum

public void getSpectrum(double[] x,
                        double[] y,
                        int dim,
                        VIBRATIONAL_SPECTRUM type)
                 throws java.lang.Exception

Specified by:

getSpectrum in interface OutputResultsInterface

Throws:

java.lang.Exception

main

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