cmf_view_mol_field_cofield {conmolfields} | R Documentation |
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 )
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 |
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 ) }