apps.montecarlo

MassSpectra

class MassSpectra extends Error

This class calculates the masses and corresponding probabilities for organic molecules, providing a Monte Carlo simulation of their mass spectra.

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Instance Constructors

  1. new MassSpectra(thres: Double = 1.0E-6, noise: Double = 1.0E-5)

    thres

    the lowest detectable relative abundance (probability) level

    noise

    the noise level of the mass spectrometer

Value Members

  1. final def !=(arg0: AnyRef): Boolean

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  2. final def !=(arg0: Any): Boolean

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  3. final def ##(): Int

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  4. final def ==(arg0: AnyRef): Boolean

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  5. final def ==(arg0: Any): Boolean

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  6. final def asInstanceOf[T0]: T0

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  7. def clone(): AnyRef

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  8. final def eq(arg0: AnyRef): Boolean

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  9. def equals(arg0: Any): Boolean

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  10. def finalize(): Unit

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  11. def flaw(method: String, message: String): Unit

    Show the flaw by printing the error message.

    Show the flaw by printing the error message.

    method

    the method where the error occurred

    message

    the error message

    Definition Classes
    Error

  12. final def getClass(): Class[_]

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  13. def getElementMasses(e: String, n: Int): Set[(Double, Double)]

    Get all the masses for n atoms of element e, so long as its relative abundance (probability) is above threshold thres.

    Get all the masses for n atoms of element e, so long as its relative abundance (probability) is above threshold thres. Return a set (mass, prob) tuples.

    e

    the given element (e.g, "O" for Oxygen)

    n

    the number of such atoms in the molecule (e.g., 2 in CO2)

  14. def hashCode(): Int

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  15. final def isInstanceOf[T0]: Boolean

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  16. final def ne(arg0: AnyRef): Boolean

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  17. final def notify(): Unit

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  18. final def notifyAll(): Unit

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  19. def simulate(comp: Set[(String, Int)]): Set[(Double, Double)]

    Given an elemental composition, a set of (element, atom count) tuples, of an organic molecule, simulate its spectrum, a set of (mass, probability) tuples.

    Given an elemental composition, a set of (element, atom count) tuples, of an organic molecule, simulate its spectrum, a set of (mass, probability) tuples.

    comp

    the elemental composition of an organic molecule

  20. final def synchronized[T0](arg0: ⇒ T0): T0

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  21. def toString(): String

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  22. final def wait(): Unit

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  23. final def wait(arg0: Long, arg1: Int): Unit

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  24. final def wait(arg0: Long): Unit

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