ROptimus (version 3.0.0)

OptimusExamples: Generate script for reproducing a tutorial

Description

Generate script for reproducing a tutorial

Usage

OptimusExamples(
  dir,
  example = 1,
  method = "SA",
  file_name = "example.R",
  mopac = NULL,
  vignette = TRUE
)

Value

A script (and optionally a vignette) for reproducing a tutorial.

Arguments

dir

String specifying directory where to save the script and vignette.

example

Integer specifying tutorial or example number based on manual (default value is 1).

method

String specifying which optimisation protocol to use. Enter "SA" for Simulated Annealing or "RE" for Replica Exchange (default value is "SA").

file_name

String specifying file name of script (default value is example.R).

mopac

String specifying the path of the MOPAC (Molecular Orbital PACkage) executable for tutorial 3 (Geometry Optimisation of Vitamin C Molecule) (default value is NULL).

vignette

If TRUE, add tutorial vignette to directory (default value is TRUE).

Examples

out.dir <- tempdir()
OptimusExamples(dir=out.dir, example=1)