#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 () |
double | GetMonoMass () |
void | SetMonoMass (double mass) |
int | GetValues (double **values) |
Definition at line 58 of file isotope.h.
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Default constructor. Initialize members to nul values. The IsotopicPattern is given an initial reference count of 1. |
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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. |
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Clears the contents of an isotopic pattern for reuse. |
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Effects a polynomial multiplication to calculate the pattern correponding to the reunion of the two fragments.
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Effects the same multiplication on all abundances so that the largest becomes 100. |
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Increments the reference count of the pattern. |
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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.
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Squares the original pattern to get the pattern corresponding to twice the original formula.
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Decrements the reference count of the pattern. If the reference count becomes 0, the object is destroyed. |