cct.adf
Class ADFAtom

java.lang.Object
  extended by cct.adf.ADFAtom

public class ADFAtom
extends java.lang.Object

Title: Computational Chemistry Tookit

Description:

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

Company: ANU


Field Summary
(package private)  int atomicNumber
           
(package private)  boolean Cartesian
           
(package private)  java.lang.String FF_Label
           
(package private)  int i1
           
(package private)  int i2
           
(package private)  int i3
           
(package private)  float[] internal
           
(package private)  java.lang.String MM_Type
           
(package private)  java.lang.String name
           
(package private)  int[] opt
           
(package private)  java.lang.String[] Symbolics
           
(package private)  float[] xyz
           
 
Constructor Summary
ADFAtom()
           
 
Method Summary
 float getAngle()
           
 float getBondLength()
           
 float getTorsion()
           
 float getX()
           
 float getY()
           
 float getZ()
           
 void setName(java.lang.String _name)
           
 void setXYZ(float[] xyz)
           
 void setXYZ(float x, float y, float z)
           
 
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

FF_Label

java.lang.String FF_Label

MM_Type

java.lang.String MM_Type

atomicNumber

int atomicNumber

xyz

float[] xyz

opt

int[] opt

internal

float[] internal

Symbolics

java.lang.String[] Symbolics

i1

int i1

i2

int i2

i3

int i3

Cartesian

boolean Cartesian
Constructor Detail

ADFAtom

public ADFAtom()
Method Detail

setName

public void setName(java.lang.String _name)

setXYZ

public void setXYZ(float x,
                   float y,
                   float z)

setXYZ

public void setXYZ(float[] xyz)

getX

public float getX()

getY

public float getY()

getZ

public float getZ()

getBondLength

public float getBondLength()

getAngle

public float getAngle()

getTorsion

public float getTorsion()