README.md

In gschnabel/TALYSeval: TALYSeval: Prepare TALYS Calculations and Retrieve Results

TALYSeval - R package

This package provides functionality to set up TALYS calculations and retrieve their results.

Installation

Run the following commands in a terminal:

git clone https://github.com/gschnabel/TALYSeval.git
R CMD INSTALL TALYSeval

Basic usage

In order to set up a calculation, one defines a named list in which the keys are the TALYS keywords and the associated values the parameter values:

library(TALYSeval)

parameterSet <- list(
    projectile = "n",
    element = "Fe",
    mass = 56,
    energy = c(1,3,5),
    endf = "y"
)

Note that the energy keyword takes a numeric vector with the energies instead of a filename.

With the defined list of TALYS parameters, the calculation can be set up in the directory, e.g., testcalcdir which must exist before executing:

talysModel <- createModelTALYS()
talysModel$prepare("testcalcdir", parameterSet)

TALYS can be run from R using the command:

setwd("testcalcdir")
system("talys < input > output")

After the successful calculation, predictions can be retrieved. First, a datatable with the desired result types needs to be defined:

library(data.table)
resultSpec <- data.table(REAC="CS/EL", L1=seq(1,3,length=10), L2=0, L3=0)

The results of the calculation can be retrieved by invoking:

result <- talysModel$read("testcalc", resultSpec, packed=FALSE)
print(result)

gschnabel/TALYSeval documentation built on June 23, 2019, 10:33 p.m.