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61 lines
1.4 KiB
R
61 lines
1.4 KiB
R
## Time-stamp: "Last modified 2024-05-29 10:51:35 delucia"
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cols <- 50
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rows <- 50
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s_cols <- 0.25
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s_rows <- 0.25
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grid_def <- matrix(2, nrow = rows, ncol = cols)
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# Define grid configuration for POET model
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grid_setup <- list(
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pqc_in_file = "./barite.pqi",
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pqc_db_file = "./db_barite.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(s_rows, s_cols), # 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_length <- 2
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bound_def <- list(
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"type" = rep("constant", bound_length),
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"sol_id" = rep(3, bound_length),
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"cell" = seq(1, bound_length)
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)
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homogenous_alpha <- 1e-8
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diffusion_setup <- list(
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boundaries = list(
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"W" = bound_def,
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"N" = bound_def
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),
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alpha_x = homogenous_alpha,
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alpha_y = homogenous_alpha
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)
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dht_species <- c(
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"H" = 4,
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"O" = 9,
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"Charge" = 4,
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"Ba" = 4,
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"Cl" = 4,
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"S(6)" = 7,
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"Sr" = 4,
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"Barite" = 7,
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"Celestite" = 7
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)
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chemistry_setup <- list(
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dht_species = dht_species,
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ai_surrogate_input_script = "./barite_50ai_surr_mdl.R"
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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
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)
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