demo/ionize.R

In CHNOSZ: Thermodynamic Calculations and Diagrams for Geochemistry

## ionize.aa(): Contour plots of net charge and ionization properties of LYSC_CHICK
library(CHNOSZ)

aa <- pinfo(pinfo("LYSC_CHICK"))
pH <- seq(0, 14, 0.2)
T <- seq(0, 200, 2)
val <- expand.grid(pH = pH, T = T)
par(mfrow = c(2, 2))
for(X in c("Z", "A", "Cp", "V")) {
  Y <- ionize.aa(aa, property = X,  pH = val$pH, T = val$T)
  contour(pH, T, matrix(Y[, 1], ncol = length(T)),
    xlab = "pH", ylab = axis.label("T"))
  title(main = axis.label(X))
}
par(mfrow = c(1, 1))
pu <- par("usr")
text(mean(pu[1:2]), sum(pu[3:4])*0.45, 
  "additive properties of ionization of LYSC_CHICK")