Nothing
"formula2mass" <-
function(form, sum.mass=TRUE) {
errmsg <- paste("error while parsing formula. \n",
" provide input on the form: 'C3 H5 N O1'")
if(!is.character(form) || missing(form))
stop(errmsg)
eles <- unlist(strsplit(form, " "))
mass <- c()
for ( i in 1:length(eles) ) {
ele <- unlist(strsplit(eles[i], ""))
inds.a <- grep("[0-9]", ele)
inds.b <- grep("[A-z]", ele)
num <- paste(ele[inds.a], collapse="")
char <- paste(ele[inds.b], collapse="")
if(nchar(num)==0)
num <- 1
if(length(inds.a)==0)
inds.a <- 0
if(length(inds.b)==0)
stop(errmsg)
if(nrow(bounds(inds.a))>1 || nrow(bounds(inds.b))>1 )
stop(errmsg)
mass <- c(mass, atom2mass(char) * as.numeric(num))
}
if(sum.mass)
mass <- sum(mass)
return(mass)
}
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