edu.davidson.chm.equilibria
Class ChemSpecies

java.lang.Object
  |
  +--edu.davidson.chm.equilibria.ChemSpecies

Direct Known Subclasses:

Hydrogen_Ion, Hydroxide_Ion, Water

public class ChemSpecies

extends java.lang.Object

A ChemicalSpecies is a molecule or ion. This class contains the description of the intrinsic properties of the chemical species. The Species class contains a ChemicalSpecies and extensive properties for the species.

See Also:

Species

Field Summary

protected double	charge
protected double	fw
protected double	ionSize
protected java.lang.String	label

Constructor Summary

ChemSpecies()

ChemSpecies(java.lang.String _label, double _charge, double _fw)

Method Summary

static ChemSpecies[]	createAcidBase(java.lang.String _baseLabel, double _baseCharge, double _baseFW, int _n) Returns an array of ChemSpecies for a sequence of acid-base reactions.
static ChemSpecies	createChemSpecies(java.lang.String _data) Returns a ChemSpecies based upon the properties defined by the string (_data).
static ChemSpecies[]	createComplexes(java.lang.String _metalLabel, double _metalCharge, double _metalFW, java.lang.String _ligandLabel, double _ligandCharge, double _ligandFW, int _n) Returns an array of ChemSpecies for a sequence of complexation reactions.
double	getCharge() Returns the charge of the ChemicalSpecies.
double	getFW() Returns the formula weight (g/mole) of the ChemicalSpecies.
double	getIonSize() Returns the Debye-Huckel ion-size parameter in angstroms.
java.lang.String	getLabel() Returns the descriptive label of the ChemSpecies.
protected static java.lang.String	makeLabel(java.lang.String _label, double _charge)
void	setCharge(double _charge) Sets the charge of the ChemicalSpecies.
void	setFW(double _fw) Sets the formula weight of the ChemicalSpecies.
void	setIonSize(double _ionSize) Sets the Debye-Huckel ion-size parameter in angstroms.
void	setLabel(java.lang.String _label) Sets the descriptive label of the ChemicalSpecies.

Methods inherited from class java.lang.Object

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

Field Detail

fw

protected double fw

charge

protected double charge

ionSize

protected double ionSize

label

protected java.lang.String label

Constructor Detail

ChemSpecies

public ChemSpecies()

ChemSpecies

public ChemSpecies(java.lang.String _label,
                   double _charge,
                   double _fw)

Method Detail

createAcidBase

public static ChemSpecies[] createAcidBase(java.lang.String _baseLabel,
                                           double _baseCharge,
                                           double _baseFW,
                                           int _n)

Returns an array of ChemSpecies for a sequence of acid-base reactions. If _baseLabel = "base" and _charge = -1, the labels are "base-1", "Hbase", "H2base+1", .... In the returned array, element i contains the ChemSpecies with i protons.

Parameters:

_baseLabel - label for the fully deprotonated base

_baseCharge - charge on the fully deprotonated base

_baseFW - formula weight of the fully deprotonated base

_n - number of acidic protons on fully protonated acid

createChemSpecies

public static ChemSpecies createChemSpecies(java.lang.String _data)

Returns a ChemSpecies based upon the properties defined by the string (_data). The syntax is

label, charge, formula weight[, ion-size parameter];

All information after the ; is disregarded, and all spaces are disregarded.

Returns null if the definition is invalid.

createComplexes

public static ChemSpecies[] createComplexes(java.lang.String _metalLabel,
                                            double _metalCharge,
                                            double _metalFW,
                                            java.lang.String _ligandLabel,
                                            double _ligandCharge,
                                            double _ligandFW,
                                            int _n)

Returns an array of ChemSpecies for a sequence of complexation reactions. If _metalLabel = "Cu", _metalCharge = +1, _ligandLabel = "L", and _ligandCharge = -1, the labels are "L-", "Cu+2", "CuL-", "Cu(L)2", "Cu(L)3-", "Cu(L)4-2", etc. In the returned array, element 0 contains the free ligand, element 1 contains the free metal, and element i contains the complex with i-1 ligands.

Parameters:

_metalLabel - label for the free metal

_metalCharge - charge on the free metal

_metalFW - formula weight of the free metal

_ligandLabel - label for the free ligand

_ligandCharge - charge on the free ligand

_ligandFW - formula weight of the free ligand

_n - number of ligands on the fully complexed metal

getCharge

public double getCharge()

Returns the charge of the ChemicalSpecies. The charge is a multiple of the magnitude of the electron charge.

getFW

public double getFW()

Returns the formula weight (g/mole) of the ChemicalSpecies.

getIonSize

public double getIonSize()

Returns the Debye-Huckel ion-size parameter in angstroms.

getLabel

public java.lang.String getLabel()

Returns the descriptive label of the ChemSpecies.

setCharge

public void setCharge(double _charge)

Sets the charge of the ChemicalSpecies. The charge is a multiple of the magnitude of the electron charge.

setFW

public void setFW(double _fw)

Sets the formula weight of the ChemicalSpecies.

setIonSize

public void setIonSize(double _ionSize)

Sets the Debye-Huckel ion-size parameter in angstroms.

setLabel

public void setLabel(java.lang.String _label)

Sets the descriptive label of the ChemicalSpecies.

makeLabel

protected static java.lang.String makeLabel(java.lang.String _label,
                                            double _charge)