cmf_view_mol_field_cofield_mopac {conmolfields} | R Documentation |
View molecule, co-field and field
mdb_fname |
"ligands-train.mol2" |
train_mopac_res_fname |
"ligands-mopac-res-train.RData" |
imol |
1 |
ft |
"q" |
grid_fname |
"ligands-grid-krr.RData" |
alpha_from_model |
FALSE |
model_fname |
"ligands-model.RData" |
alpha |
0.3 |
rlevel |
0.5 |
alpha_g |
0.7 |
draw_field |
TRUE |
draw_cofield |
TRUE |
draw_overlap |
FALSE |
##---- Should be DIRECTLY executable !! ---- ##-- ==> Define data, use random, ##-- or do help(data=index) for the standard data sets. ## The function is currently defined as cmf_view_mol_field_cofield_mopac <- function ( mdb_fname = "ligands-train.mol2", # File name for molecular database train_mopac_res_fname = "ligands-mopac-res-train.RData", # File with MOPAC results for the training set imol = 1, # Molecule to visualize ft = "q", # Field type to visualize grid_fname = "ligands-grid-krr.RData", # File name for grid with co-fields alpha_from_model = FALSE, # Take alpha from model? (TRUE/FALSE, 1/0) model_fname = "ligands-model.RData", # Model file name alpha = 0.3, # Alpha value (if not taken from model) rlevel = 0.5, # Isosurface level alpha_g = 0.7, # Alpha (non-transperancy) level draw_field = TRUE, # Whether to draw field draw_cofield = TRUE, # Whether to draw co-field draw_overlap = FALSE, # Whether to draw overlap between fields and co-fields ... )