cct.mopac
Class MopacOutput

java.lang.Object
  cct.mopac.MopacOutput

public class MopacOutput
extends java.lang.Object

Title:

Description:

Copyright: Copyright (c) 2007

Company: ANU

Field Summary

(package private) java.util.ArrayList<java.util.ArrayList>	Geometries
(package private) java.util.HashMap<java.lang.String,java.lang.Object>	moleculeProps
(package private) int	natoms
(package private) boolean	normalTermination
(package private) static float	ONE_BOHR_FLOAT
(package private) java.util.LinkedHashMap<java.lang.String,java.lang.String>	outputResume
(package private) java.lang.String	runTitle

Constructor Summary

MopacOutput()

Method Summary

void	getMolecularInterface(MoleculeInterface molec)
java.lang.String	getOutputResume()
static MopacAtom	parseAtomData(java.lang.String data)
static MopacAtom	parseCartesianCoordinates(java.lang.String data)
void	parseMopacLogFile(java.lang.String filename) Parses MOPAC 2002 Log Files
void	parseMopacOutputFile(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_FLOAT

static final float ONE_BOHR_FLOAT

See Also:

Constant Field Values

outputResume

java.util.LinkedHashMap<java.lang.String,java.lang.String> outputResume

moleculeProps

java.util.HashMap<java.lang.String,java.lang.Object> moleculeProps

normalTermination

boolean normalTermination

Geometries

java.util.ArrayList<java.util.ArrayList> Geometries

natoms

int natoms

runTitle

java.lang.String runTitle

Constructor Detail

MopacOutput

public MopacOutput()

Method Detail

parseMopacOutputFile

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

Throws:

java.lang.Exception

parseMopacLogFile

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

Parses MOPAC 2002 Log Files

Parameters:

filename - String - File name

Throws:

java.lang.Exception - - in case of any error

parseCartesianCoordinates

public static MopacAtom parseCartesianCoordinates(java.lang.String data)
                                           throws java.lang.Exception

Throws:

java.lang.Exception

parseAtomData

public static MopacAtom parseAtomData(java.lang.String data)
                               throws java.lang.Exception

Throws:

java.lang.Exception

getMolecularInterface

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

Throws:

java.lang.Exception

getOutputResume

public java.lang.String getOutputResume()