Nothing
doubExponentialFitting <- function (D, title){
time=D[,1]
rmsd=D[,2]
plot(time, rmsd,type="l",main="RMSD and Doub Exp Fitting",sub=title,xlab="Time (ps)", ylab="RMSD (A)")
out <- tryCatch(
{
print("Try to apply a Double Exponential Fitting...")
nlPrediction <- nls(rmsd ~ Const - exp(-A1 * time) - exp(-A2 * time),data=D, start=c("Const"=2,"A1"=0.12,"A2"=0.012),lower=c(0.1,0.004,0.003), trace=TRUE,algorithm="port")
print (summary(nlPrediction))
lines(time, predict(nlPrediction), col = 2)
return(summary(nlPrediction)$coefficients[,1])
},
error=function(cond){
print("ERROR, Double Exponential Fitting cannot be applied!!!")
return(NA)
},
warning=function(cond){
print("WARNING, probably it is better you use Exponentinal Fitting")
print (summary(nlPrediction))
lines(time, predict(nlPrediction), col = 2)
return(summary(nlPrediction)$coefficients[,1])
}
) #end tryCatch
return(out)
}
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