cct.gamess
Class GamessOutput

java.lang.Object
  extended by 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