getAtomCount,compoundQuantiles-method {CAMERA} | R Documentation |
Returns the number of atoms the specified element in a compound of the specified mass for the specified quantile level
## S4 method for signature 'compoundQuantiles' getAtomCount(object, element, mass, quantile)
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 |
The number of atoms
Hendrik Treutler
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 = ""))