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MolecularWeight <- function(formula = list(), amu = list()) {
defaultFormula <- list(C = 0, H = 0, N = 0, O = 0, S = 0, P = 0, Br = 0, Cl = 0, F = 0, Si = 0, Sn = 0, x = 0)
defaultFormula[names(formula)] <- formula # replace default values with argument values
defaultAmu <- list(C = 12.0107,
H = 1.00794,
N = 14.0067,
O = 15.9994,
S = 32.065,
P = 30.973761,
Br = 79.904,
Cl = 35.453,
F = 18.9984032,
Si = 28.0855,
Sn = 118.710,
x = 0)
defaultAmu[names(amu)] <- amu
mw <- (defaultFormula$C * defaultAmu$C +
defaultFormula$H * defaultAmu$H +
defaultFormula$N * defaultAmu$N +
defaultFormula$O * defaultAmu$O +
defaultFormula$S * defaultAmu$S +
defaultFormula$P * defaultAmu$P +
defaultFormula$Br * defaultAmu$Br +
defaultFormula$Cl * defaultAmu$Cl +
defaultFormula$F * defaultAmu$F +
defaultFormula$Si * defaultAmu$Si +
defaultFormula$Sn * defaultAmu$Sn +
defaultFormula$x * defaultAmu$x)
return(round(mw, digits = 3))
}
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