sink("fit-output.txt")
print(summary(aa))
cat("\nparameters from fft of signal\n")
cat("A = ", Mod(fft(xxx[,2]))[17]/512, " ;   B = ", (Arg(fft(xxx[,2]))[17] + pi/2), "\n")
sink()
postscript(file="fit-output.ps")
plot(xxx[,"t"],xxx[,"chi"],type="l",ylab="chi-2 (degrees)",xlab="time (femtoseconds)")
lines(xxx[,"t"],fitted.values(aa),type="l",lty=2)
title(main="Motion resulting from torque applied at chi-2 of Tyr-35 of BPTI\n(dotted line, fit to data)")
plot(xxx[,"t"],residuals(aa),type="l",ylab="residuals",xlab="time (femtoseconds)")
qqnorm(residuals(aa))
qqline(residuals(aa))
graphics.off()