dg_estimate: Estimate free energies (dG) for a model from a dataset

Description Usage Arguments Value

View source: R/dg_estimate.R

Description

Estimate free energies (dG) for a model from a dataset

Usage

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dg_estimate(
  dataset_folder,
  model_name,
  which_test_set = 0,
  iteration = 1,
  return_model = FALSE,
  maxit = 10000,
  trace_optim = FALSE
)

Arguments

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

Value

writes the model parameters as .txt file to $dataset_folder/$model_name/tmp/dg_model_$testset_$iteration


jschmiedel/tempura documentation built on Nov. 13, 2020, 3:53 a.m.