pwiz::chemistry::Ion Namespace Reference

Functions
double	neutralMass (double mz, int protonDelta, int electronDelta=0, int neutronDelta=0)
double	ionMass (double neutralMass, int protonDelta, int electronDelta=0, int neutronDelta=0)
double	mz (double neutralMass, int protonDelta, int electronDelta=0, int neutronDelta=0)

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Function Documentation

double pwiz::chemistry::Ion::neutralMass ( double  mz, int  protonDelta, int  electronDelta = 0, int  neutronDelta = 0  )

inline

Converts the m/z of an ion to a neutral mass.

Parameters:

[in]	mz	The m/z to convert.
[in]	protonDelta	The number of extra protons attached to the ion.
[in]	electronDelta	The number of extra electrons attached to the ion.
[in]	neutronDelta	The number of extra neutrons attached to the ion.

Precondition:

protonDelta != electronDelta

Definition at line 46 of file Ion.hpp.

References pwiz::chemistry::Electron, pwiz::chemistry::Neutron, and pwiz::chemistry::Proton.

    {
        int charge = protonDelta - electronDelta;
        return charge == 0 ? throw std::invalid_argument("[Ion::neutralMass()] m/z with protonDelta=electronDelta is impossible")
                           : mz * charge - ((Proton * protonDelta) +
                                            (Electron * electronDelta) +
                                            (Neutron * neutronDelta));
    }

double pwiz::chemistry::Ion::ionMass ( double  neutralMass, int  protonDelta, int  electronDelta = 0, int  neutronDelta = 0  )

inline

Converts a neutral mass to an ionized mass.

Parameters:

[in]	neutralMass	The neutral mass to ionize.
[in]	protonDelta	The number of extra protons to attach to the ion.
[in]	electronDelta	The number of extra electrons to attach to the ion.
[in]	neutronDelta	The number of extra neutrons to attach to the ion.

Precondition:

protonDelta != electronDelta

Definition at line 63 of file Ion.hpp.

References pwiz::chemistry::Electron, pwiz::chemistry::Neutron, and pwiz::chemistry::Proton.

Referenced by mz().

    {
        return neutralMass + (Proton * protonDelta) +
                             (Electron * electronDelta) +
                             (Neutron * neutronDelta);
    }

double pwiz::chemistry::Ion::mz ( double  neutralMass, int  protonDelta, int  electronDelta = 0, int  neutronDelta = 0  )

inline

Converts a neutral mass to an m/z.

Parameters:

[in]	neutralMass	The neutral mass to ionize.
[in]	protonDelta	The number of extra protons to attach to the ion.
[in]	electronDelta	The number of extra electrons to attach to the ion.
[in]	neutronDelta	The number of extra neutrons to attach to the ion.

Precondition:

protonDelta != electronDelta

Definition at line 78 of file Ion.hpp.

References ionMass().

Referenced by makeFeature(), test(), test2(), testMetadata(), testMultiplePeaks(), testPeptideID_dataFetcherConstructor(), testPolysiloxane(), and validateRecalculation().

    {
        int z = protonDelta - electronDelta;
        double m = ionMass(neutralMass, protonDelta, electronDelta, neutronDelta);
        return z == 0 ? throw std::invalid_argument("[Ion::mz()] m/z with protonDelta=electronDelta is impossible")
                      : m / z;
    }