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fix: update dht_species values for barite and celestite in benchmark scripts

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This commit is contained in:
Max Lübke 2024-12-20 09:18:35 +01:00
parent a718c3efaf
commit d5a70a20bb
2 changed files with 21 additions and 21 deletions
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18
bench/barite/barite_200.R
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@ -35,15 +35,15 @@ diffusion_setup <- list(
) )
dht_species <- c( dht_species <- c(
"H" = 7, "H" = 3,
"O" = 7, "O" = 3,
"Charge" = 4, "Charge" = 6,
"Ba" = 7, "Ba" = 6,
"Cl" = 7, "Cl" = 6,
"S(6)" = 7, "S" = 6,
"Sr" = 7, "Sr" = 6,
"Barite" = 4, "Barite" = 5,
"Celestite" = 4 "Celestite" = 5
) )
chemistry_setup <- list( chemistry_setup <- list(

24
bench/barite/barite_50ai.R
View File

@ -11,9 +11,9 @@ grid_def <- matrix(2, nrow = rows, ncol = cols)
grid_setup <- list( grid_setup <- list(
pqc_in_file = "./barite.pqi", pqc_in_file = "./barite.pqi",
pqc_db_file = "./db_barite.dat", ## Path to the database file for Phreeqc pqc_db_file = "./db_barite.dat", ## Path to the database file for Phreeqc
grid_def = grid_def, ## Definition of the grid, containing IDs according to the Phreeqc input script grid_def = grid_def, ## Definition of the grid, containing IDs according to the Phreeqc input script
grid_size = c(s_rows, s_cols), ## Size of the grid in meters grid_size = c(s_rows, s_cols), ## Size of the grid in meters
constant_cells = c() ## IDs of cells with constant concentration constant_cells = c() ## IDs of cells with constant concentration
) )
bound_length <- 2 bound_length <- 2
@ -36,15 +36,15 @@ diffusion_setup <- list(
) )
dht_species <- c( dht_species <- c(
"H" = 4, "H" = 3,
"O" = 10, "O" = 3,
"Charge" = 4, "Charge" = 3,
"Ba" = 7, "Ba" = 6,
"Cl" = 4, "Cl" = 6,
"S(6)" = 7, "S" = 6,
"Sr" = 4, "Sr" = 6,
"Barite" = 2, "Barite" = 5,
"Celestite" = 2 "Celestite" = 5
) )
chemistry_setup <- list( chemistry_setup <- list(