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fix: update grid dimensions and refine species definitions in barite_fgcs_2.R

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This commit is contained in:
Max Lübke 2024-12-20 10:05:37 +01:00
parent b93cdeed83
commit cefea926cf
1 changed files with 19 additions and 19 deletions
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18
bench/fgcs/barite_fgcs_2.R
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@ -1,10 +1,10 @@
## Time-stamp: "Last modified 2024-12-11 16:08:11 delucia"
cols <- 200
rows <- 200
cols <- 1000
rows <- 1000
dim_cols <- 10
dim_rows <- 10
dim_cols <- 50
dim_rows <- 50
ncirc <- 20 ## number of crystals
rmax <- cols / 10 ## max radius (in nodes)
@ -30,7 +30,7 @@ alpha[inds] <- 1e-7
## Define grid configuration for POET model
grid_setup <- list(
pqc_in_file = "./barite_fgcs_2.pqi",
pqc_db_file = "./db_barite.dat", ## database file
pqc_db_file = "../barite/db_barite.dat", ## database file
grid_def = grid, ## grid definition, IDs according to the Phreeqc input
grid_size = c(dim_cols, dim_rows), ## grid size in meters
constant_cells = c() ## IDs of cells with constant concentration
@ -77,7 +77,7 @@ dht_species <- c(
"O" = 7,
"Ba" = 7,
"Cl" = 7,
"S(6)" = 7,
"S" = 7,
"Sr" = 7,
"Barite" = 4,
"Celestite" = 4
@ -86,10 +86,10 @@ dht_species <- c(
pht_species <- c(
"Ba" = 4,
"Cl" = 3,
"S(6)" = 3,
"S" = 3,
"Sr" = 3,
"Barite" = 2,
"Celestite" = 2
"Barite" = 0,
"Celestite" = 0
)
chemistry_setup <- list(