cct.gaussian
Class G03MDTrajectory

java.lang.Object
  extended by cct.gaussian.G03MDTrajectory
All Implemented Interfaces:
StructureManagerInterface

public class G03MDTrajectory
extends java.lang.Object
implements StructureManagerInterface

Title: Computational Chemistry Tookit

Description:

Copyright: Copyright (c) 2005-2007 Dr. Vladislav Vassiliev

Company: ANU


Field Summary
static java.lang.String TOTAL_ENERGY_KEY
           
 
Constructor Summary
G03MDTrajectory()
           
 
Method Summary
 double[] getAllTerms(java.lang.String term)
           
 java.lang.String[] getAvailPropToChart()
           
 void getMolecularInterface(MoleculeInterface molec)
          Contrary to any similar subroutines it returns the FIRST snapshot
 int getSnapshotsCount()
           
 float[][] getStructure(int n)
           
 float[][] getStructure(int n, java.lang.String term)
           
 void parseG03Trajectory(java.lang.String fileName, int flag_1)
           
 MoleculeInterface parseMolecularGeometryOnly(java.io.BufferedReader in, MoleculeInterface mol)
           
 MoleculeInterface parseMolecularGeometryOnly(MoleculeInterface mol, java.lang.String filename)
           
static java.util.ArrayList<GaussianAtom> parseMolecularGeometryOnly(java.io.RandomAccessFile raf)
           
 void selectStructure(int number)
          Not implemented yet...
 void selectStructure(int number, java.lang.String term)
          Not implemented yet...
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

TOTAL_ENERGY_KEY

public static final java.lang.String TOTAL_ENERGY_KEY
See Also:
Constant Field Values
Constructor Detail

G03MDTrajectory

public G03MDTrajectory()
Method Detail

getMolecularInterface

public void getMolecularInterface(MoleculeInterface molec)
                           throws java.lang.Exception
Contrary to any similar subroutines it returns the FIRST snapshot

Parameters:
molec - MoleculeInterface - molecule
Throws:
java.lang.Exception

getAvailPropToChart

public java.lang.String[] getAvailPropToChart()

parseMolecularGeometryOnly

public MoleculeInterface parseMolecularGeometryOnly(MoleculeInterface mol,
                                                    java.lang.String filename)
                                             throws java.lang.Exception
Throws:
java.lang.Exception

parseMolecularGeometryOnly

public MoleculeInterface parseMolecularGeometryOnly(java.io.BufferedReader in,
                                                    MoleculeInterface mol)
                                             throws java.lang.Exception
Throws:
java.lang.Exception

parseMolecularGeometryOnly

public static java.util.ArrayList<GaussianAtom> parseMolecularGeometryOnly(java.io.RandomAccessFile raf)
                                                                    throws java.lang.Exception
Throws:
java.lang.Exception

parseG03Trajectory

public void parseG03Trajectory(java.lang.String fileName,
                               int flag_1)
                        throws java.lang.Exception
Throws:
java.lang.Exception

getAllTerms

public double[] getAllTerms(java.lang.String term)

getSnapshotsCount

public int getSnapshotsCount()

getStructure

public float[][] getStructure(int n)
Specified by:
getStructure in interface StructureManagerInterface

getStructure

public float[][] getStructure(int n,
                              java.lang.String term)
Specified by:
getStructure in interface StructureManagerInterface

selectStructure

public void selectStructure(int number)
                     throws java.lang.Exception
Not implemented yet...

Specified by:
selectStructure in interface StructureManagerInterface
Parameters:
number - int
Throws:
java.lang.Exception

selectStructure

public void selectStructure(int number,
                            java.lang.String term)
                     throws java.lang.Exception
Not implemented yet...

Specified by:
selectStructure in interface StructureManagerInterface
Parameters:
number - int
term - String
Throws:
java.lang.Exception