cct.gamess
Class GamessAtom

java.lang.Object
  cct.gamess.GamessAtom

All Implemented Interfaces:

Point3fInterface

public class GamessAtom
extends java.lang.Object
implements Point3fInterface

Title:

Description:

Copyright: Copyright (c) 2007

Company: ANU

Field Summary

(package private) float	alpha
(package private) java.lang.String	alphaPar
(package private) float	beta
(package private) java.lang.String	betaPar
(package private) float	bondLength
(package private) java.lang.String	bondLengthPar
(package private) int	element
(package private) int	i1
(package private) int	i2
(package private) int	i3
(package private) int	i4
(package private) java.lang.String	name
(package private) float	NuclearCharge
(package private) float[]	xyz

Constructor Summary

GamessAtom()

GamessAtom(float xx, float yy, float zz)

Method Summary

double	distanceTo(Point3fInterface point)
int	get_i1()
int	get_i2()
int	get_i3()
float	getAlpha()
java.lang.String	getAlphaPar()
int	getAtomicNumber()
float	getBeta()
java.lang.String	getBetaPar()
float	getBondLength()
java.lang.String	getBondLengthPar()
Point3fInterface	getInstance()
Point3fInterface	getInstance(float xx, float yy, float zz)
Point3fInterface	getInstance(Point3fInterface a)
java.lang.String	getName()
float	getNuclearCharge()
float	getX()
float	getY()
float	getZ()
void	set_i1(int i1)
void	set_i2(int i2)
void	set_i3(int i3)
void	set_i4(int i4)
void	setAlpha(float a)
void	setAlpha(java.lang.String a)
void	setAtomicNumber(int number)
void	setBeta(float b)
void	setBeta(java.lang.String b)
void	setBondLength(float bond)
void	setBondLength(java.lang.String bond)
void	setName(java.lang.String _name)
void	setNuclearCharge(double charge)
void	setNuclearCharge(float charge)
void	setX(double x)
void	setX(float x)
void	setXYZ(float[] xx)
void	setXYZ(float xx, float yy, float zz)
void	setXYZ(Point3fInterface xyz)
void	setY(double y)
void	setY(float y)
void	setZ(double z)
void	setZ(float z)
void	subtract(Point3fInterface a1, Point3fInterface a2)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

name

java.lang.String name

element

int element

NuclearCharge

float NuclearCharge

xyz

float[] xyz

bondLength

float bondLength

alpha

float alpha

beta

float beta

bondLengthPar

java.lang.String bondLengthPar

alphaPar

java.lang.String alphaPar

betaPar

java.lang.String betaPar

i1

int i1

i2

int i2

i3

int i3

i4

int i4

Constructor Detail

GamessAtom

public GamessAtom()

GamessAtom

public GamessAtom(float xx,
                  float yy,
                  float zz)

Method Detail

setBondLength

public void setBondLength(float bond)

getBondLength

public float getBondLength()

setBondLength

public void setBondLength(java.lang.String bond)

getBondLengthPar

public java.lang.String getBondLengthPar()

setAlpha

public void setAlpha(float a)

getAlpha

public float getAlpha()

setAlpha

public void setAlpha(java.lang.String a)

getAlphaPar

public java.lang.String getAlphaPar()

setBeta

public void setBeta(float b)

getBeta

public float getBeta()

setBeta

public void setBeta(java.lang.String b)

getBetaPar

public java.lang.String getBetaPar()

set_i1

public void set_i1(int i1)

get_i1

public int get_i1()

set_i2

public void set_i2(int i2)

get_i2

public int get_i2()

set_i3

public void set_i3(int i3)

get_i3

public int get_i3()

set_i4

public void set_i4(int i4)

setName

public void setName(java.lang.String _name)

setNuclearCharge

public void setNuclearCharge(float charge)

setNuclearCharge

public void setNuclearCharge(double charge)

setX

public void setX(float x)

Specified by:

setX in interface Point3fInterface

setX

public void setX(double x)

setY

public void setY(float y)

Specified by:

setY in interface Point3fInterface

setY

public void setY(double y)

setZ

public void setZ(float z)

Specified by:

setZ in interface Point3fInterface

setZ

public void setZ(double z)

getName

public java.lang.String getName()

getNuclearCharge

public float getNuclearCharge()

getX

public float getX()

Specified by:

getX in interface Point3fInterface

getY

public float getY()

Specified by:

getY in interface Point3fInterface

getZ

public float getZ()

Specified by:

getZ in interface Point3fInterface

setAtomicNumber

public void setAtomicNumber(int number)

getAtomicNumber

public int getAtomicNumber()

distanceTo

public double distanceTo(Point3fInterface point)

Specified by:

distanceTo in interface Point3fInterface

setXYZ

public void setXYZ(float xx,
                   float yy,
                   float zz)

Specified by:

setXYZ in interface Point3fInterface

setXYZ

public void setXYZ(float[] xx)

setXYZ

public void setXYZ(Point3fInterface xyz)

Specified by:

setXYZ in interface Point3fInterface

subtract

public void subtract(Point3fInterface a1,
                     Point3fInterface a2)

Specified by:

subtract in interface Point3fInterface

getInstance

public Point3fInterface getInstance()

Specified by:

getInstance in interface Point3fInterface

getInstance

public Point3fInterface getInstance(Point3fInterface a)

Specified by:

getInstance in interface Point3fInterface

getInstance

public Point3fInterface getInstance(float xx,
                                    float yy,
                                    float zz)

Specified by:

getInstance in interface Point3fInterface