gcu::IsotopicPattern Class Reference

#include <gcu/isotope.h>

Public Member Functions
	IsotopicPattern ()
	IsotopicPattern (int min, int max)
IsotopicPattern *	Simplify (void)
IsotopicPattern *	Multiply (IsotopicPattern &pattern)
IsotopicPattern *	Square (void)
void	Copy (IsotopicPattern &pattern)
void	SetValue (int A, double percent)
void	Normalize ()
void	Clear ()
void	Ref ()
void	Unref ()
int	GetMinMass ()
int	GetMonoNuclNb ()
SimpleValue const &	GetMonoMass ()
void	SetMonoMass (SimpleValue mass)
int	GetValues (double **values)

Detailed Description

Objects of this class represent the isotopic pattern corresponding to a chemical formula.
The formalism used is similar to polynoms algebra, since calculate the isotopic pattern of the reunion of two fragments is equivalent to a polynomial multiplication.

Definition at line 61 of file isotope.h.

Constructor & Destructor Documentation

gcu::IsotopicPattern::IsotopicPattern

(

)

Default constructor. Initialize members to nul values. The IsotopicPattern is given an initial reference count of 1.

gcu::IsotopicPattern::IsotopicPattern	(	int	min,
		int	max
	)

Sets the minimum and maximum mass numbers of the pattern, and reserves memory to store the abundances of the mass fragments. The IsotopicPattern is given an initial reference count of 1.

Member Function Documentation

void gcu::IsotopicPattern::Clear

(

)

Clears the contents of an isotopic pattern for reuse.

void gcu::IsotopicPattern::Copy

(

IsotopicPattern &

pattern

)

Parameters

pattern,:

the isotopic pattern to be copied. Set the values of the isotopic pattern so that it becomes identical to pattern.

int gcu::IsotopicPattern::GetMinMass ( )

inline

Returns

the mass (actually the nucleons number) of the fragment with the lowest mass. This might not be the real minimu, since fragments with very low abundance are discarded during the evaluation.

Definition at line 133 of file isotope.h.

SimpleValue const& gcu::IsotopicPattern::GetMonoMass ( )

inline

Returns

the mass of the fragment made with most abundant isotopes of each element.

Definition at line 143 of file isotope.h.

int gcu::IsotopicPattern::GetMonoNuclNb ( )

inline

Returns

the nucleons number of the fragment made with most abundant isotopes of each element.

Definition at line 138 of file isotope.h.

int gcu::IsotopicPattern::GetValues

(

double **

values

)

Parameters

values,:

where to store the pointer to the abundances of the various mass fragments as a percentage of the most abundant one. The pointer should be freed with g_free when not anymore nedded.

Returns

the number of values in the array.

IsotopicPattern* gcu::IsotopicPattern::Multiply

(

IsotopicPattern &

pattern

)

Effects a polynomial multiplication to calculate the pattern correponding to the reunion of the two fragments.

Returns

the result of the multiplication.

void gcu::IsotopicPattern::Normalize

(

)

Effects the same multiplication on all abundances so that the largest becomes 100.

void gcu::IsotopicPattern::Ref ( )

inline

Increments the reference count of the pattern.

Definition at line 122 of file isotope.h.

void gcu::IsotopicPattern::SetMonoMass

(

SimpleValue

mass

)

Parameters

mass,:

the mass of the most abundant isotope.

This method is used when building an Isotopic Pattern from raw data. To enter the data for each isotope, use IsotopicPattern::SetValue. It has no effect if the current monoisotopic mass is not nul.

void gcu::IsotopicPattern::SetValue	(	int	A,
		double	percent
	)

Parameters

A,:	the mass number of the isotope.
percent,:	the abundance of the isotope.

This method is used when building an Isotopic Pattern from raw data. IsotopicPattern::SetMonoMass should be called when data for each isotope have been entered.

IsotopicPattern* gcu::IsotopicPattern::Simplify

(

void

)

This method creates a copy of the original object with abundances normalized as a percentage of the largest value, and removes very small values to save time in subsequent calculations.

Returns

the resulting object.

IsotopicPattern* gcu::IsotopicPattern::Square

(

void

)

Squares the original pattern to get the pattern corresponding to twice the original formula.

Returns

the result of the multiplication.

void gcu::IsotopicPattern::Unref

(

)

Decrements the reference count of the pattern. If the reference count becomes 0, the object is destroyed.

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The documentation for this class was generated from the following file:

• isotope.h