C# Class CSMSL.Chemistry.ChemicalFormulaGenerator

A chemical formula generator for constructing all possible chemical formulas within a mass range given restraints on the total number of isotopes.

Public Methods

Method	Description
AddConstraint ( ChemicalFormula minimumChemicalFormula, ChemicalFormula maximumChemicalFormula ) : void
AddConstraint ( Isotope isotope, Range range ) : void
AddConstraint ( Isotope isotope, int min, int max ) : void
AllFormulas ( ) : IEnumerable	Generate all formulas regardless of mass between the min and max formula
ChemicalFormulaGenerator ( ) : System	Create a empty generator, which will produce no formulas unless a constraint is added
ChemicalFormulaGenerator ( ChemicalFormula maximumChemicalFormula ) : System	Creates a generator with a maximum chemical formula allowed
ChemicalFormulaGenerator ( ChemicalFormula minimumChemicalFormula, ChemicalFormula maximumChemicalFormula ) : System	Creates a generator with a maximum chemical formula allowed
ClearConstraints ( ) : void
FromMass ( IRange massRange, int maxNumberOfResults = int.MaxValue, bool sort = true ) : IEnumerable
FromMass ( double lowMass, double highMass, int maxNumberOfResults = int.MaxValue, bool sort = true ) : IEnumerable
RemoveConstraint ( Isotope isotope ) : void

Method	Description
GenerateFormulaHelper ( double lowMass, double highMass, double masses, int max, int index, int currentFormula, List formulas ) : void

public AddConstraint ( ChemicalFormula minimumChemicalFormula, ChemicalFormula maximumChemicalFormula ) : void
minimumChemicalFormula	ChemicalFormula
maximumChemicalFormula	ChemicalFormula
return	void

public AddConstraint ( Isotope isotope, Range range ) : void
isotope	Isotope
range	Range
return	void

public AddConstraint ( Isotope isotope, int min, int max ) : void
isotope	Isotope
min	int
max	int
return	void

Generate all formulas regardless of mass between the min and max formula

public AllFormulas ( ) : IEnumerable
return	IEnumerable

Create a empty generator, which will produce no formulas unless a constraint is added

public ChemicalFormulaGenerator ( ) : System
return	System

Creates a generator with a maximum chemical formula allowed

public ChemicalFormulaGenerator ( ChemicalFormula maximumChemicalFormula ) : System
maximumChemicalFormula	ChemicalFormula	The maximum chemical formula to generate
return	System

Creates a generator with a maximum chemical formula allowed

public ChemicalFormulaGenerator ( ChemicalFormula minimumChemicalFormula, ChemicalFormula maximumChemicalFormula ) : System
minimumChemicalFormula	ChemicalFormula
maximumChemicalFormula	ChemicalFormula	The maximum chemical formula to generate
return	System

public ClearConstraints ( ) : void
return	void

public FromMass ( IRange massRange, int maxNumberOfResults = int.MaxValue, bool sort = true ) : IEnumerable
massRange	IRange
maxNumberOfResults	int
sort	bool
return	IEnumerable

public FromMass ( double lowMass, double highMass, int maxNumberOfResults = int.MaxValue, bool sort = true ) : IEnumerable
lowMass	double
highMass	double
maxNumberOfResults	int
sort	bool
return	IEnumerable

public RemoveConstraint ( Isotope isotope ) : void
isotope	Isotope
return	void