cct.mopac
Class MopacOutput

java.lang.Object
  extended by 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()