Description Usage Arguments Value
Estimate free energies (dG) for a model from a dataset
1 2 3 4 5 6 7 8 9 | dg_estimate(
dataset_folder,
model_name,
which_test_set = 0,
iteration = 1,
return_model = FALSE,
maxit = 10000,
trace_optim = FALSE
)
|
dataset_folder |
absolute path to the dataset folder, is created if non-existent |
model_name |
name of the model that should be computed on the dataset |
which_test_set |
integer, test_set to exclude from model training, default = 0, i.e. will be chosen depending on iteration parameter |
iteration |
integer, to calucate a set of models and get reproducible results |
return_model |
logical, if TRUE, returns a data.table with fitted values for all model parameters, default = FALSE |
maxit |
integer, maximum number of iterations by optim algorithm, default = 1e4 |
trace_optim |
logical, if TRUE, shows trace = 3, default: FALSE |
writes the model parameters as .txt file to $dataset_folder/$model_name/tmp/dg_model_$testset_$iteration
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