View molecule, co-field and field


    
    

Arguments

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

Details

Value

References

Note

See also

Examples

##---- 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 ... )
#> Error: <text>:25:0: unexpected end of input #> 23: #> 24: #> ^