getAtomCount,compoundQuantiles-method {CAMERA} | R Documentation

## The number of atoms of the given element

### Description

Returns the number of atoms the specified element in a compound of the specified mass for the specified quantile level

### Usage

    ## S4 method for signature 'compoundQuantiles'
    getAtomCount(object, element, mass, quantile)

### Arguments

`object` | A compoundQuantiles object
`element` | The element of interest specified by element symbol
`mass` | The mass of the compound specified in atomic units (=dalton)
`quantile` | The quantile level for the number of atoms

### Value

The number of atoms

### Author(s)

Hendrik Treutler

### Examples

    cpObj <- compoundQuantiles()

    compoundMass <- 503
    quantileLow   <- 0.05
    quantileHigh  <- 0.95
    element <- "C"
    countLow  <- getAtomCount(object = cpObj, element = element, mass = compoundMass, quantile = quantileLow)
    countHigh <- getAtomCount(object = cpObj, element = element, mass = compoundMass, quantile = quantileHigh)

    print(paste("The ", (quantileHigh - quantileLow) * 100, "% confidence interval for the number of atoms of element ", element, " in a compound with mass ", compoundMass, " is [", countLow, ", ", countHigh, "]", sep = ""))

[Package CAMERA version 1.46.0 Index]