1 | summary.minima(minims, temp = 300, eunit = "kJ/mol")
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minims |
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temp |
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eunit |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 | ##---- Should be DIRECTLY executable !! ----
##-- ==> Define data, use random,
##-- or do help(data=index) for the standard data sets.
## The function is currently defined as
function (minims, temp = 300, eunit = "kJ/mol")
{
toprint <- minims$minima
if (eunit == "kJ/mol") {
toprint <- cbind(toprint, exp(-1000 * toprint[, 6]/8.314/temp))
}
if (eunit == "J/mol") {
toprint <- cbind(toprint, exp(-toprint[, 6]/8.314/temp))
}
if (eunit == "kcal/mol") {
toprint <- cbind(toprint, exp(-1000 * toprint[, 6]/8.314/temp/4.184))
}
if (eunit == "cal/mol") {
toprint <- cbind(toprint, exp(-toprint[, 6]/8.314/temp/4.184))
}
sumpop <- sum(toprint[, 7])
toprint <- cbind(toprint, 100 * toprint[, 7]/sumpop)
names(toprint)[7] <- "relative_pop"
names(toprint)[8] <- "pop"
print(toprint)
}
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