cct.interfaces
Interface OutputResultsInterface

All Known Implementing Classes:

ADFOutput, GaussianOutput

public interface OutputResultsInterface

Title: Computational Chemistry Tookit

Description:

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

Company: ANU

Method Summary

VIBRATIONAL_SPECTRUM[]	availableVibrationalSpectra()
int	countFrequencies()
int	countSpectra()
float[][]	getDisplacementVectors(int n)
double	getFrequency(int n)
void	getSpectrum(double[] x, double[] y, int dim, VIBRATIONAL_SPECTRUM type)
double	getSpectrumValue(int n, VIBRATIONAL_SPECTRUM spectrum)
boolean	hasDisplacementVectors()
boolean	hasInfraredSpectrum()
boolean	hasInteractiveChart()
boolean	hasJobSummary()
boolean	hasPDepolSpectrum()
boolean	hasRamanSpectrum()
boolean	hasUDepolSpectrum()
boolean	hasVCDSpectrum()

Method Detail

availableVibrationalSpectra

VIBRATIONAL_SPECTRUM[] availableVibrationalSpectra()

countFrequencies

int countFrequencies()

countSpectra

int countSpectra()

hasJobSummary

boolean hasJobSummary()

hasDisplacementVectors

boolean hasDisplacementVectors()

hasInteractiveChart

boolean hasInteractiveChart()

hasVCDSpectrum

boolean hasVCDSpectrum()

hasUDepolSpectrum

boolean hasUDepolSpectrum()

hasPDepolSpectrum

boolean hasPDepolSpectrum()

hasRamanSpectrum

boolean hasRamanSpectrum()

hasInfraredSpectrum

boolean hasInfraredSpectrum()

getDisplacementVectors

float[][] getDisplacementVectors(int n)

getFrequency

double getFrequency(int n)

getSpectrumValue

double getSpectrumValue(int n,
                        VIBRATIONAL_SPECTRUM spectrum)

getSpectrum

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

Throws:

java.lang.Exception