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80 lines
2.0 KiB
R
80 lines
2.0 KiB
R
grid_def <- matrix(2, nrow = 200, ncol = 200)
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# Define grid configuration for POET model
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grid_setup <- list(
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pqc_in_file = "./dol.pqi",
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pqc_db_file = "./phreeqc_kin.dat", # Path to the database file for Phreeqc
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grid_def = grid_def, # Definition of the grid, containing IDs according to the Phreeqc input script
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grid_size = c(ncol(grid_def), nrow(grid_def)), # Size of the grid in meters
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constant_cells = c() # IDs of cells with constant concentration
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)
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bound_size <- 2
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diffusion_setup <- list(
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boundaries = list(
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"W" = list(
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"type" = rep("constant", bound_size),
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"sol_id" = rep(3, bound_size),
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"cell" = seq(1, bound_size)
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),
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"N" = list(
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"type" = rep("constant", bound_size),
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"sol_id" = rep(3, bound_size),
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"cell" = seq(1, bound_size)
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)
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),
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alpha_x = 1e-6,
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alpha_y = 1e-6
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)
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check_sign_cal_dol_dht <- function(old, new) {
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if ((old["Calcite"] == 0) != (new["Calcite"] == 0)) {
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return(TRUE)
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}
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if ((old["Dolomite"] == 0) != (new["Dolomite"] == 0)) {
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return(TRUE)
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}
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return(FALSE)
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}
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fuzz_input_dht_keys <- function(input) {
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dht_species <- c(
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"H" = 3,
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"O" = 3,
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"Charge" = 3,
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"C(4)" = 6,
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"Ca" = 6,
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"Cl" = 3,
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"Mg" = 5,
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"Calcite" = 4,
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"Dolomite" = 4
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)
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return(input[names(dht_species)])
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}
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chemistry_setup <- list(
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dht_species = c(
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"H" = 3,
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"O" = 3,
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"Charge" = 3,
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"C(4)" = 6,
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"Ca" = 6,
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"Cl" = 3,
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"Mg" = 5,
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"Calcite" = 4,
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"Dolomite" = 4
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),
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hooks = list(
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dht_fill = check_sign_cal_dol_dht,
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dht_fuzz = fuzz_input_dht_keys
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)
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)
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# Define a setup list for simulation configuration
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setup <- list(
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Grid = grid_setup, # Parameters related to the grid structure
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Diffusion = diffusion_setup, # Parameters related to the diffusion process
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Chemistry = chemistry_setup # Parameters related to the chemistry process
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)
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