org.jscience.chemistry.quantum
Class AtomInfo

java.lang.Object
  extended by org.jscience.chemistry.quantum.AtomInfo

public class AtomInfo
extends java.lang.Object

The default AtomProperty configuration.

.. follows a singleton pattern. .. and an observer pattern for notifying the registered classes of the changes at runtime.


Constructor Summary
AtomInfo()
          Creates a new instance of AtomInfo
 
Method Summary
 int getAtomicNumber(java.lang.String symbol)
          Getter for property atomicNumber.
 java.util.Hashtable getAtomicNumberTable()
          Getter for property atomicNumberTable.
 double getAtomicWeight(java.lang.String symbol)
          Getter for property atomicWeight.
 java.util.Hashtable getAtomicWeightTable()
          Getter for property atomicWeightTable.
 java.util.Hashtable getColorTable()
          Getter for property colorTable.
 double getCovalentRadius(java.lang.String symbol)
          Getter for property covalentRadius.
 java.util.Hashtable getCovalentRadiusTable()
          Getter for property covalentRadiusTable.
 int getDefaultValency(java.lang.String symbol)
          Getter for property defaultValency.
 java.util.Hashtable getDefaultValencyTable()
          Getter for property defaultValencyTable.
 java.util.Hashtable getDoubleBondOverlapTable()
          Getter for property doubleBondOverlap.
static AtomInfo getInstance()
          Obtain an instance of this ...
 java.lang.String getName(java.lang.String symbol)
          Getter for property name.
 java.util.Hashtable getNameTable()
          Getter for property nameTable.
 double getVdwRadius(java.lang.String symbol)
          Getter for property vdwRadius.
 java.util.Hashtable getVdwRadiusTable()
          Getter for property vdwRadiusTable.
 java.util.Hashtable getWeakBondAngleTable()
          Getter for property weakBondAngleTable.
static void reset()
          method to resent the instance of AtomInfo .. so that default values are loaded.
 void setAtomicNumber(java.lang.String symbol, int atomicNumber)
          Setter for property atomicNumber.
 void setAtomicNumberTable(java.util.Hashtable atomicNumberTable)
          Setter for property atomicNumberTable.
 void setAtomicWeight(java.lang.String symbol, double atomicWeight)
          Setter for property atomicWeight.
 void setAtomicWeightTable(java.util.Hashtable atomicWeightTable)
          Setter for property atomicWeightTable.
 void setColorTable(java.util.Hashtable colorTable)
          Setter for property colorTable.
 void setCovalentRadius(java.lang.String symbol, double covalentRadius)
          Setter for property covalentRadius.
 void setCovalentRadiusTable(java.util.Hashtable covalentRadiusTable)
          Setter for property covalentRadiusTable.
 void setDefaultValency(java.lang.String symbol, int defaultValency)
          Setter for property defaultValency.
 void setDefaultValencyTable(java.util.Hashtable defaultValencyTable)
          Setter for property defaultValencyTable.
 void setDoubleBondOverlapTable(java.util.Hashtable doubleBondOverlapTable)
          Setter for property doubleBondOverlap.
 void setName(java.lang.String symbol, java.lang.String name)
          Setter for property weakBondAngle.
 void setNameTable(java.util.Hashtable nameTable)
          Setter for property nameTable.
 void setVdwRadius(java.lang.String symbol, double vdwRadius)
          Setter for property vdwRadius.
 void setVdwRadiusTable(java.util.Hashtable vdwRadiusTable)
          Setter for property vdwRadiusTable.
 void setWeakBondAngleTable(java.util.Hashtable weakBondAngleTable)
          Setter for property weakBondAngleTable.
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

AtomInfo

public AtomInfo()
Creates a new instance of AtomInfo

Method Detail

getInstance

public static AtomInfo getInstance()
Obtain an instance of this ...


reset

public static void reset()
method to resent the instance of AtomInfo .. so that default values are loaded. Please note that no event is fired here.


getNameTable

public java.util.Hashtable getNameTable()
Getter for property nameTable.

Returns:
Value of property nameTable.

setNameTable

public void setNameTable(java.util.Hashtable nameTable)
Setter for property nameTable.

Parameters:
nameTable - New value of property nameTable.

getAtomicNumberTable

public java.util.Hashtable getAtomicNumberTable()
Getter for property atomicNumberTable.

Returns:
Value of property atomicNumberTable.

setAtomicNumberTable

public void setAtomicNumberTable(java.util.Hashtable atomicNumberTable)
Setter for property atomicNumberTable.

Parameters:
atomicNumberTable - New value of property atomicNumberTable.

getAtomicWeightTable

public java.util.Hashtable getAtomicWeightTable()
Getter for property atomicWeightTable.

Returns:
Value of property atomicWeightTable.

setAtomicWeightTable

public void setAtomicWeightTable(java.util.Hashtable atomicWeightTable)
Setter for property atomicWeightTable.

Parameters:
atomicWeightTable - New value of property atomicWeightTable.

getCovalentRadiusTable

public java.util.Hashtable getCovalentRadiusTable()
Getter for property covalentRadiusTable.

Returns:
Value of property covalentRadiusTable.

setCovalentRadiusTable

public void setCovalentRadiusTable(java.util.Hashtable covalentRadiusTable)
Setter for property covalentRadiusTable.

Parameters:
covalentRadiusTable - New value of property covalentRadiusTable.

getVdwRadiusTable

public java.util.Hashtable getVdwRadiusTable()
Getter for property vdwRadiusTable.

Returns:
Value of property vdwRadiusTable.

setVdwRadiusTable

public void setVdwRadiusTable(java.util.Hashtable vdwRadiusTable)
Setter for property vdwRadiusTable.

Parameters:
vdwRadiusTable - New value of property vdwRadiusTable.

getDefaultValencyTable

public java.util.Hashtable getDefaultValencyTable()
Getter for property defaultValencyTable.

Returns:
Value of property defaultValencyTable.

setDefaultValencyTable

public void setDefaultValencyTable(java.util.Hashtable defaultValencyTable)
Setter for property defaultValencyTable.

Parameters:
defaultValencyTable - New value of property defaultValencyTable.

getWeakBondAngleTable

public java.util.Hashtable getWeakBondAngleTable()
Getter for property weakBondAngleTable.

Returns:
Value of property weakBondAngleTable.

setWeakBondAngleTable

public void setWeakBondAngleTable(java.util.Hashtable weakBondAngleTable)
Setter for property weakBondAngleTable.

Parameters:
weakBondAngleTable - New value of property weakBondAngleTable.

getDoubleBondOverlapTable

public java.util.Hashtable getDoubleBondOverlapTable()
Getter for property doubleBondOverlap.

Returns:
Value of property doubleBondOverlap.

setDoubleBondOverlapTable

public void setDoubleBondOverlapTable(java.util.Hashtable doubleBondOverlapTable)
Setter for property doubleBondOverlap.

Parameters:
doubleBondOverlap - New value of property doubleBondOverlap.

getColorTable

public java.util.Hashtable getColorTable()
Getter for property colorTable.

Returns:
Value of property colorTable.

setColorTable

public void setColorTable(java.util.Hashtable colorTable)
Setter for property colorTable.

Parameters:
colorTable - New value of property colorTable.

getAtomicNumber

public int getAtomicNumber(java.lang.String symbol)
Getter for property atomicNumber.

Parameters:
symbol - - the atom symbol, IUPAC name!
Returns:
Value of property atomicNumber for the specified symbol

setAtomicNumber

public void setAtomicNumber(java.lang.String symbol,
                            int atomicNumber)
Setter for property atomicNumber.

Parameters:
symbol - - the atom symbol, IUPAC name!
atomicNumber - New value of property atomicNumber.

getAtomicWeight

public double getAtomicWeight(java.lang.String symbol)
Getter for property atomicWeight.

Parameters:
symbol - - the atom symbol, IUPAC name!
Returns:
Value of property atomicWeight for the specified symbol

setAtomicWeight

public void setAtomicWeight(java.lang.String symbol,
                            double atomicWeight)
Setter for property atomicWeight.

Parameters:
symbol - - the atom symbol, IUPAC name!
atomicWeight - New value of property atomicWeight.

getDefaultValency

public int getDefaultValency(java.lang.String symbol)
Getter for property defaultValency.

Parameters:
symbol - - the atom symbol, IUPAC name!
Returns:
Value of property defaultValency for the specified symbol

setDefaultValency

public void setDefaultValency(java.lang.String symbol,
                              int defaultValency)
Setter for property defaultValency.

Parameters:
symbol - - the atom symbol, IUPAC name!
defaultValency - New value of property defaultValency.

getCovalentRadius

public double getCovalentRadius(java.lang.String symbol)
Getter for property covalentRadius.

Parameters:
symbol - - the atom symbol, IUPAC name!
Returns:
Value of property covalentRadius for the specified symbol

setCovalentRadius

public void setCovalentRadius(java.lang.String symbol,
                              double covalentRadius)
Setter for property covalentRadius.

Parameters:
symbol - - the atom symbol, IUPAC name!
covalentRadius - New value of property covalentRadius.

getVdwRadius

public double getVdwRadius(java.lang.String symbol)
Getter for property vdwRadius.

Parameters:
symbol - - the atom symbol, IUPAC name!
Returns:
Value of property vdwRadius for the specified symbol

setVdwRadius

public void setVdwRadius(java.lang.String symbol,
                         double vdwRadius)
Setter for property vdwRadius.

Parameters:
symbol - - the atom symbol, IUPAC name!
vdwRadius - New value of property vdwRadius.

getName

public java.lang.String getName(java.lang.String symbol)
Getter for property name.

Parameters:
symbol - - the atom symbol, IUPAC name!
Returns:
Value of property name for the specified symbol

setName

public void setName(java.lang.String symbol,
                    java.lang.String name)
Setter for property weakBondAngle.

Parameters:
symbol - - the atom symbol, IUPAC name!
name - New value of property name.