Plot aggregated uptake on the 3D structure — plot_aggregated_uptake

Function plots the aggregated data (either one state deuterium uptake or differential deuterium uptake) on the 3d structure.

Usage

plot_aggregated_uptake_structure(
  aggregated_dat,
  differential = FALSE,
  fractional = TRUE,
  theoretical = FALSE,
  time_t,
  pdb_file_path
)

Arguments

aggregated_dat: aggregated data, either for single uptake or differential
differential: indicator if the aggregated_dat contains differential results
fractional: indicator if fractional values are used
theoretical: indicator if theoretical values are used
time_t: time point from aggregated_dat to be shown on the strucutre
pdb_file_path: file path to the pdb file

Value

a r3dmol object.

Examples

diff_uptake_dat <- create_diff_uptake_dataset(alpha_dat)
diff_aggregated_dat <- create_aggregated_diff_uptake_dataset(diff_uptake_dat)
pdb_file_path <- system.file(package = "HaDeX", "HaDeX/data/Model_eEF1Balpha.pdb")

plot_aggregated_uptake_structure(diff_aggregated_dat, 
                                 differential = TRUE,
                                 time_t = 1,
                                 pdb_file_path = pdb_file_path)

                                  
kin_dat <- create_uptake_dataset(alpha_dat, states = "Alpha_KSCN" )
aggregated_dat <- create_aggregated_uptake_dataset(kin_dat)
plot_aggregated_uptake_structure(aggregated_dat, 
                                 differential = FALSE,
                                 time_t = 1,
                                 pdb_file_path = pdb_file_path)