View molecule, co-field and field

cmf_view_mol_field_cofield(
  mdb_fname,
  imol,
  ft,
  grid_fname,
  alpha_from_model,
  model_fname,
  alpha,
  rlevel,
  alpha_g,
  draw_field,
  draw_cofield,
  draw_overlap
)

Arguments

mdb_fname

"ligands-train.mol2"

imol

1

ft

"q"

grid_fname

"ligands-grid-krr.RData"

alpha_from_model

FALSE

model_fname

"ligands-model.RData"

alpha

0.3

rlevel

0.3

alpha_g

0.7

draw_field

TRUE

draw_cofield

TRUE

draw_overlap

FALSE

Details

Value

References

Note

See also

Examples

if(FALSE) { # View overlapping fields of regression coefficients and molecular fields #source("cmf-view-mol-field-cofield.R") # Molecular database file name mdb_fname <- "ligands-train.mol2" # Molecule to visualize imol <- 1 # Field type ft <- "vdw" # Take alpha from model? (TRUE/FALSE) alpha_from_model <- TRUE # Model file name model_fname <- "ligands-model.RData" # Alpha value (if not taken from model) alpha <- 1.0 # Isosurface level rlevel <- 0.5 # Alpha (non-transperancy) level alpha_g <- 0.5 cmf_view_mol_field_cofield( mdb_fname = mdb_fname, imol = imol, ft = ft, grid_fname = "ligands-grid-krr.RData", alpha_from_model = alpha_from_model, model_fname = model_fname, alpha = alpha, rlevel = rlevel, alpha_g = alpha_g, draw_field = TRUE, draw_cofield = FALSE, draw_overlap = FALSE ) }