cct.vasp
Class Vasp

java.lang.Object
  extended by cct.vasp.Vasp

public class Vasp
extends java.lang.Object

Title:

Description:

Copyright: Copyright (c) 2007

Company: ANU


Field Summary
(package private)  int atomicPositionsType
           
(package private)  int[] atomicSpecies
           
(package private)  VaspAtom[] Atoms
           
(package private) static int CARTESIAN_COORDINATES
           
(package private) static int[][] colorMap
           
(package private)  java.lang.String Comment
           
(package private)  java.lang.String coordinatesKey
           
(package private) static int DIRECT_COORDINATES
           
(package private)  float latticeConstant
           
(package private)  float[][] latticeVectors
           
(package private)  int numberOfAtoms
           
(package private)  java.util.ArrayList<java.lang.Integer> potcarAtomNumbers
           
(package private)  java.util.ArrayList<java.lang.String> potcarAtomSymbols
           
(package private)  java.lang.String selectiveDynamicsKey
           
(package private)  boolean selectiveDynamicsSwitch
           
 
Constructor Summary
Vasp()
           
 
Method Summary
 float[][] getLatticeVectors()
           
 void getMolecularInterface(MoleculeInterface molec)
           
 int getNumberOfAtoms()
           
static void main(java.lang.String[] args)
           
 void parsePoscar(java.lang.String filename, int fileType)
           
 void parsePotcar(java.lang.String filename, int fileType)
           
 void resolveAtomTypes()
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

CARTESIAN_COORDINATES

static final int CARTESIAN_COORDINATES
See Also:
Constant Field Values

DIRECT_COORDINATES

static final int DIRECT_COORDINATES
See Also:
Constant Field Values

colorMap

static int[][] colorMap

Comment

java.lang.String Comment

latticeConstant

float latticeConstant

latticeVectors

float[][] latticeVectors

atomicSpecies

int[] atomicSpecies

numberOfAtoms

int numberOfAtoms

selectiveDynamicsSwitch

boolean selectiveDynamicsSwitch

selectiveDynamicsKey

java.lang.String selectiveDynamicsKey

coordinatesKey

java.lang.String coordinatesKey

Atoms

VaspAtom[] Atoms

atomicPositionsType

int atomicPositionsType

potcarAtomSymbols

java.util.ArrayList<java.lang.String> potcarAtomSymbols

potcarAtomNumbers

java.util.ArrayList<java.lang.Integer> potcarAtomNumbers
Constructor Detail

Vasp

public Vasp()
Method Detail

getNumberOfAtoms

public int getNumberOfAtoms()

getLatticeVectors

public float[][] getLatticeVectors()

parsePoscar

public void parsePoscar(java.lang.String filename,
                        int fileType)
                 throws java.lang.Exception
Throws:
java.lang.Exception

parsePotcar

public void parsePotcar(java.lang.String filename,
                        int fileType)
                 throws java.lang.Exception
Throws:
java.lang.Exception

main

public static void main(java.lang.String[] args)

resolveAtomTypes

public void resolveAtomTypes()
                      throws java.lang.Exception
Throws:
java.lang.Exception

getMolecularInterface

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