com.hfg.chem

Class ElementalComposition

java.lang.Object

com.hfg.chem.ElementalComposition

All Implemented Interfaces:

Comparable

public class ElementalComposition
extends Object
implements Comparable

Container for elemental composition data.

Constructor Summary

Constructors

Constructor and Description
ElementalComposition()
ElementalComposition(ElementalComposition inElementalComposition)
ElementalComposition(ElementalComposition inElementalComposition, int inNum)
ElementalComposition(Map<Element,Float> inMap)
ElementalComposition(Map<Element,Float> inMap, int inNum)

Method Summary

Modifier and Type	Method and Description
ElementalComposition	add(ElementalComposition inValue)
ElementalComposition	add(ElementalComposition inValue, int inNum)
ElementalComposition	add(Map<Element,Float> inMap)
ElementalComposition	add(Map<Element,Float> inMap, int inNum)
ElementalComposition	add(Matter inValue)
ElementalComposition	addAtoms(Element inElement, float inNum)
ElementalComposition	addAtoms(Element inElement, int inNum)
void	clear()
int	compareTo(Object inObj)
boolean	equals(Object inObj)
Float	get(Element inElement)
String	getChemicalFormula() Returns a chemical formula String like 'C5H11NO'.
String	getChemicalFormulaWithSubscripts() Returns a chemical formula String like 'C₅H₁₁NO'.
int	hashCode()
Collection<Element>	keySet()
Float	put(Element inElement, float inCount)
Float	put(Element inElement, int inCount)
ElementalComposition	remove(ElementalComposition inValue)
ElementalComposition	remove(ElementalComposition inValue, int inNum)
ElementalComposition	remove(Map<Element,Float> inMap)
ElementalComposition	remove(Map<Element,Float> inMap, int inNum)
ElementalComposition	remove(Matter inValue)
Map<Element,Float>	toMap()
String	toString()

Methods inherited from class java.lang.Object

clone, finalize, getClass, notify, notifyAll, wait, wait, wait

Constructor Detail

ElementalComposition

public ElementalComposition()

ElementalComposition

public ElementalComposition(Map<Element,Float> inMap)

ElementalComposition

public ElementalComposition(Map<Element,Float> inMap,
                            int inNum)

ElementalComposition

public ElementalComposition(ElementalComposition inElementalComposition)

ElementalComposition

public ElementalComposition(ElementalComposition inElementalComposition,
                            int inNum)

Method Detail

toString

public String toString()

Overrides:

toString in class Object

hashCode

public int hashCode()

Overrides:

hashCode in class Object

equals

public boolean equals(Object inObj)

Overrides:

equals in class Object

compareTo

public int compareTo(Object inObj)

Specified by:

compareTo in interface Comparable

keySet

public Collection<Element> keySet()

toMap

public Map<Element,Float> toMap()

get

public Float get(Element inElement)

put

public Float put(Element inElement,
                 int inCount)

put

public Float put(Element inElement,
                 float inCount)

add

public ElementalComposition add(ElementalComposition inValue)

add

public ElementalComposition add(ElementalComposition inValue,
                                int inNum)

add

public ElementalComposition add(Matter inValue)

add

public ElementalComposition add(Map<Element,Float> inMap)

add

public ElementalComposition add(Map<Element,Float> inMap,
                                int inNum)

addAtoms

public ElementalComposition addAtoms(Element inElement,
                                     int inNum)

addAtoms

public ElementalComposition addAtoms(Element inElement,
                                     float inNum)

remove

public ElementalComposition remove(Matter inValue)

remove

public ElementalComposition remove(Map<Element,Float> inMap)

remove

public ElementalComposition remove(Map<Element,Float> inMap,
                                   int inNum)

remove

public ElementalComposition remove(ElementalComposition inValue)

remove

public ElementalComposition remove(ElementalComposition inValue,
                                   int inNum)

clear

public void clear()

getChemicalFormula

public String getChemicalFormula()

Returns a chemical formula String like 'C5H11NO'. If carbon is present, it is listed first followed by the other elements in ascending mass order. Symbols for isotopes are enclosed in square brackets such as '[2H]2O' for deuterated water.

Returns:

the chemical formula string

getChemicalFormulaWithSubscripts

public String getChemicalFormulaWithSubscripts()

Returns a chemical formula String like 'C₅H₁₁NO'. If carbon is present, it is listed first followed by the other elements in ascending mass order. Symbols for isotopes are enclosed in square brackets such as '[²H]₂O' for deuterated water.

Returns:

the chemical formula string