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