inst/tinytest/test-water.R

In CHNOSZ: Thermodynamic Calculations and Diagrams for Geochemistry

# Load default settings for CHNOSZ
reset()

info <- "water.SUPCRT92() gives expected erros and warnings"
expect_error(water.SUPCRT92("X"), "not available: X", info = info)
expect_error(water.SUPCRT92("Psat"), 'please set P = "Psat"', info = info)

info <- "water.SUPCRT92() gives expected values for E and kT"
# E = V * alpha, kT = V * beta
expect_equal(water.SUPCRT92("E"), water.SUPCRT92("V") * water.SUPCRT92("alpha"), check.attributes = FALSE, info = info)
expect_equal(water.SUPCRT92("kT"), water.SUPCRT92("V") * water.SUPCRT92("beta"), check.attributes = FALSE, info = info)
# Now compare with some real data from Tables V and VI of Fine and Millero, 1973
T <- convert(c(25, 100), "K")
P <- c(100, 1000)
expect_equal(water.SUPCRT92("beta", T, P)[, 1] * 1e6, c(44.100, 37.002), tolerance = 1e-2, info = info)
expect_equal(water.SUPCRT92("alpha", T, P)[, 1] * 1e6, c(268.06, 625.55), tolerance = 1e-2, info = info)

info <- "water.DEW() gives expected erros and messages"
expect_error(water.DEW("G", P = "Psat"), "Psat isn\'t supported", info = info)
expect_message(water.DEW("G", T = c(298.15, 373.15), P = c(1, 1000)), "using SUPCRT calculations", info = info)

# Added 20220335
info <- "water.* functions return energies in correct units"
# This is in J / mol calculated with SUPCRT92
G.H.S.Cp_ref <- c(-237181.4, -285837.3, 69.9, 75.4)
expect_equal(round(as.numeric(water.SUPCRT92(c("G", "H", "S", "Cp"))), 1), G.H.S.Cp_ref, info = info)
# Cp from SUPCRT92 and IAPWS95 differ at the tenths place, so round to whole numbers
expect_equal(round(as.numeric(water.IAPWS95(c("G", "H", "S", "Cp")))), round(G.H.S.Cp_ref), info = info)
# We can't do it for DEW because it needs higher pressure
#expect_equal(round(as.numeric(water.DEW(c("G", "H", "S", "Cp")))), round(G.H.S.Cp_ref), info = info)

# Reference

# Fine, R. A. and Millero, F. J. (1973)
#   Compressibility of water as a function of temperature and pressure
#   J. Chem. Phys. 59, 5529--5536. https://doi.org/10.1063/1.1679903