public class WeightedAtomicComposition
extends java.lang.Object
This class stores the weighted atomic composition of a material.
The weighted atomic composition of a material is a key-sorted map containing its constituting elements(keys) and their contribution by weight.
H2O is stored as:
Constructor and Description |
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WeightedAtomicComposition() |
WeightedAtomicComposition(java.lang.String formula) |
WeightedAtomicComposition(java.lang.String formula,
double proportion) |
Modifier and Type | Method and Description |
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void |
add(java.lang.String formula,
double proportion)
Add an element to table.
|
void |
addUniqueElement(java.lang.String formula,
double weight)
To be used if there exists only one instance of element in formula.
|
java.util.TreeMap<java.lang.String,java.lang.Double> |
getCompositionTable() |
java.util.Iterator<java.lang.String> |
keysIterator() |
void |
setCompositionTable(java.util.TreeMap<java.lang.String,java.lang.Double> composition) |
int |
size() |
java.util.Iterator<java.lang.Double> |
valuesIterator() |
public WeightedAtomicComposition()
public WeightedAtomicComposition(java.lang.String formula)
public WeightedAtomicComposition(java.lang.String formula, double proportion)
public void add(java.lang.String formula, double proportion)
formula
- is formula of elementproportion
- is atomic contribution by weight. For a compound, proportion = number of atoms * atomic weight;public void addUniqueElement(java.lang.String formula, double weight)
To be used if there exists only one instance of element in formula. This method by rebuildDatabase for bootstrapping.
formula
- is formula of elementweight
- is atomic weight of elementpublic void setCompositionTable(java.util.TreeMap<java.lang.String,java.lang.Double> composition)
public java.util.TreeMap<java.lang.String,java.lang.Double> getCompositionTable()
public int size()
public java.util.Iterator<java.lang.Double> valuesIterator()
public java.util.Iterator<java.lang.String> keysIterator()