cct.gamess
Class GamessAtom

java.lang.Object
  extended by 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