Nothing
#R CMD BATCH --no-timing --no-restore --no-save 3compss_test.R 3compss_test.Rout
library(httk)
calc_analytic_css(chem.name="bisphenol a",model="3compartmentss")
calc_analytic_css(chem.cas="80-05-7",model="3compartmentss")
calc_analytic_css(parameters=parameterize_steadystate(chem.cas="80-05-7"),model="3compartmentss")
script.args <- commandArgs(TRUE)
if (length(script.args) > 0)
{
if (any(script.args=="mctest"))
{
set.seed(12345)
calc_mc_css(chem.name="bisphenol a",model="3compartmentss")
set.seed(12345)
calc_mc_css(chem.cas="80-05-7",model="3compartmentss")
set.seed(12345)
calc_mc_css(parameters=parameterize_steadystate(chem.cas="80-05-7"),model="3compartmentss")
}
if (any(script.args=="wetmoretest"))
{
wetmore.chems <- subset(chem.physical_and_invitro.data,
regexpr("Wetmore",Human.Clint.Reference)!=-1 &
regexpr("Wetmore",Human.Funbound.plasma.Reference)!=-1)
Css.table <- data.frame()
for (this.cas in sort(get_lit_cheminfo()))
if (this.cas %in% get_cheminfo(model="3compartmentss") &
this.cas %in% wetmore.chems$CAS)
{
Css.table[this.cas,"Css.lit"] <- get_lit_css(chem.cas=this.cas,
output.units="uM",
which.quantile=0.5)
Css.table[this.cas,"Css.calc"] <- calc_analytic_css(chem.cas=this.cas,
model="3compartmentss")
}
cat(lm(log(Css.lit)~log(Css.calc),data=Css.table)$coefficients)
# library(ggplot2)
# test.fig <- ggplot(Css.table,aes(x=Css.calc,y=Css.lit)) +
# geom_point(size=3)+
# scale_y_log10()+
# scale_x_log10()+
# ylab(expression(paste(C[aa]," Literature (uM))"))) +
# xlab(expression(paste(C[aa]," 3compartmentss model (uM)"))) +
# geom_abline(intercept = 0, slope = 1,linetype="dashed", colour="Blue")
#
# dev.new()
# print(test.fig)
}
}
quit("no")
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