| calc.comp.matrix {stoichcalc} | R Documentation |
Construct Composition Matrix
Description
Construct substance composition matrix from list of substance composition vectors
Usage
calc.comp.matrix(subst.comp,verbose=TRUE)
Arguments
subst.comp |
Named list of named composition vectors. The list must contain entries labelled by the substance names containing vectors of the mass fractions of elementary constituents (typically chemical elements, charge or COD resp. ThOD) that characterize the composition of the substance. Each element of these vectors must be labelled by the name of the corresponding elementary constituent. |
verbose |
indicator for whether or not to write basic information to the console. |
Details
This function compiles the substance composition matrix used in the other functions of the stoichcalc package. It can alternatively be composed manually or by a user-defined function. The main advantage of the use of this function is that substance compositions can be maintained in lists. This makes it much easier to remove and add substances and elementary constituents.
Value
Composition matrix of all substances (labelled columns) and mass fractions of elementary constituents (labelled rows).
Author(s)
Peter Reichert <peter.reichert@emeriti.eawag.ch>
References
Reichert, P. and Schuwirth, N., A generic framework for deriving process stoichiometry in environmental models, Environmental Modelling and Software 25, 1241-1251, 2010.
See Also
calc.stoich.basis, calc.stoich.coef
Examples
subst.comp <-
list(NH4 = c(H = 4*1/14, # gH/gNH4-N
N = 1, # gN/gNH4-N
charge = 1/14), # chu/gNH4-N
NO3 = c(O = 3*16/14, # gO/gNO3-N
N = 1, # gN/gNO3-N
charge = -1/14), # chu/gNO3-N
HPO4 = c(O = 4*16/31, # gO/gHPO4-P
H = 1*1/31, # gH/gHPO4-P
P = 1, # gP/gHPO4-P
charge = -2/31), # chu/gHPO4-P
HCO3 = c(C = 1, # gC/gHCO3-C
O = 3*16/12, # gO/gHCO3-C
H = 1*1/12, # gH/gHCO3-C
charge = -1/12), # chu/gHCO3-C
O2 = c(O = 1), # gO/gO2-O
H = c(H = 1, # gH/molH
charge = 1), # chu/molH
H2O = c(O = 1*12, # gO/molH2O
H = 2*1), # gH/molH2O
ALG = c(N = 0.06, # gN/gALG
P = 0.005, # gP/gALG
O = 0.50, # gO/gALG
H = 0.07, # gH/gALG
C = 0.365), # gC/gALG
ZOO = c(N = 0.06, # gN/gZOO
P = 0.01, # gP/gZOO
O = 0.50, # gO/gZOO
H = 0.07, # gH/gZOO
C = 0.36), # gC/gZOO
POM = c(N = 0.04, # gN/gPOM
P = 0.007, # gP/gPOM
O = 0.40, # gO/gPOM
H = 0.07, # gH/gPOM
C = 0.483), # gC/gPOM
DOM = c(N = 0.04, # gN/gDOM
P = 0.007, # gP/gDOM
O = 0.40, # gO/gDOM
H = 0.07, # gH/gDOM
C = 0.483)) # gC/gDOM
alpha <- calc.comp.matrix(subst.comp)
print(alpha)