cct.gamess
Class GamessOutput

java.lang.Object
  cct.gamess.GamessOutput

public class GamessOutput
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) 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

GamessOutput()

Method Summary

void	getMolecularInterface(MoleculeInterface molec)
static GamessAtom	parseAtomData(java.lang.String data)
void	parseGamessOutputFile(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

normalTermination

boolean normalTermination

Geometries

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

natoms

int natoms

runTitle

java.lang.String runTitle

Constructor Detail

GamessOutput

public GamessOutput()

Method Detail

parseGamessOutputFile

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

Throws:

java.lang.Exception

parseAtomData

public static GamessAtom 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