Nothing
# Descriptor block ELEM
elem <- function(moldbase) {
nC_vec <- integer()
nH_vec <- integer()
nN_vec <- integer()
nO_vec <- integer()
nS_vec <- integer()
nP_vec <- integer()
nSe_vec <- integer()
nF_vec <- integer()
nCl_vec <- integer()
nBr_vec <- integer()
nI_vec <- integer()
nmol <- length(moldbase)
for (imol in 1:nmol) {
nC <- 0
nH <- 0
nN <- 0
nO <- 0
nS <- 0
nP <- 0
nSe <- 0
nF <- 0
nCl <- 0
nBr <- 0
nI <- 0
natoms <- length(moldbase[[imol]]$atoms)
for (iatom in 1:natoms) {
atom <- moldbase[[imol]]$atoms[[iatom]]
nH <- nH + atom$nh
if (atom$el == "C") nC <- nC + 1
if (atom$el == "H") nH <- nH + 1
if (atom$el == "N") nN <- nN + 1
if (atom$el == "O") nO <- nO + 1
if (atom$el == "S") nS <- nS + 1
if (atom$el == "P") nP <- nP + 1
if (atom$el == "Se") nSe <- nSe + 1
if (atom$el == "F") nF <- nF + 1
if (atom$el == "Cl") nCl <- nCl + 1
if (atom$el == "Br") nBr <- nBr + 1
if (atom$el == "I") nI <- nI + 1
}
nC_vec[imol] <- nC
nH_vec[imol] <- nH
nN_vec[imol] <- nN
nO_vec[imol] <- nO
nS_vec[imol] <- nS
nP_vec[imol] <- nP
nSe_vec[imol] <- nSe
nF_vec[imol] <- nF
nCl_vec[imol] <- nCl
nBr_vec[imol] <- nBr
nI_vec[imol] <- nI
}
df <- data.frame(
nC=nC_vec,
nH=nH_vec,
nN=nN_vec,
nO=nO_vec,
nS=nS_vec,
nP=nP_vec,
nSe=nSe_vec,
nF=nF_vec,
nCl=nCl_vec,
nBr=nBr_vec,
nI=nI_vec
)
df
}
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