OptimusExamples: Generate script for reproducing a tutorial

In SahakyanLab/Optimus: A Parallel General-Purpose Adaptive Optimisation Engine

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
)

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).

Value

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

Examples

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

SahakyanLab/Optimus documentation built on Feb. 3, 2023, 12:34 a.m.