tests/testthat/test_fes.R

In metadynminer3d: Tools to Read, Analyze and Visualize Metadynamics 3D HILLS Files from 'Plumed'

context("Testing fes.hills3d function")
test_that("Testing that fes.hills3d calculates correctly sum of points", {
  # fes function 3D
  myfes<-fes(acealanme3d, imax=1000)
  summyfes<-sum(myfes$fes)
  expect_equal(object=summyfes, expected=-356915, tolerance=1, scale=1)
  
  # fes function 3D
  myfes<-fes2(acealanme3d, imax=1000)
  summyfes<-sum(myfes$fes)
  expect_equal(object=summyfes, expected=-384579, tolerance=1, scale=1)
  
  #+-*/
  summyfes2<-summyfes+summyfes
  expect_equal(object=summyfes2, expected=-769157, tolerance=1, scale=1)
  summyfes2<-summyfes-summyfes
  expect_equal(object=summyfes2, expected=0, tolerance=1, scale=1)
  summyfes2<-2*summyfes
  expect_equal(object=summyfes2, expected=-769157, tolerance=1, scale=1)
  summyfes2<-summyfes/0.5
  expect_equal(object=summyfes2, expected=-769157, tolerance=1, scale=1)
  
  # fes function 3D with per=c(T,F,F)
  acealanme2 <- acealanme3d
  acealanme2$per <- c(T,F,F)
  myfes<-fes(acealanme2, imax=1000)
  summyfes<-sum(myfes$fes)
  expect_equal(object=summyfes, expected=-277068, tolerance=1, scale=1)
  
  # fes function 3D with per=c(F,F,F)
  acealanme2 <- acealanme3d
  acealanme2$per <- c(F,F,F)
  myfes<-fes(acealanme2, imax=1000)
  summyfes<-sum(myfes$fes)
  expect_equal(object=summyfes, expected=-251157, tolerance=1, scale=1)
  
  # fes function 3D with per=c(F,T,F)
  acealanme2 <- acealanme3d
  acealanme2$per <- c(F,T,F)
  myfes<-fes(acealanme2, imax=1000)
  summyfes<-sum(myfes$fes)
  expect_equal(object=summyfes, expected=-278474, tolerance=1, scale=1)
  
  # fes function 3D with per=c(F,F,T)
  acealanme2 <- acealanme3d
  acealanme2$per <- c(F,F,T)
  myfes<-fes(acealanme2, imax=1000)
  summyfes<-sum(myfes$fes)
  expect_equal(object=summyfes, expected=-291801, tolerance=1, scale=1)
  
  # fes function 3D with per=c(T,T,F)
  acealanme2 <- acealanme3d
  acealanme2$per <- c(T,T,F)
  myfes<-fes(acealanme2, imax=1000)
  summyfes<-sum(myfes$fes)
  expect_equal(object=summyfes, expected=-307206, tolerance=1, scale=1)
  
  # fes function 3D with per=c(T,F,T)
  acealanme2 <- acealanme3d
  acealanme2$per <- c(T,F,T)
  myfes<-fes(acealanme2, imax=1000)
  summyfes<-sum(myfes$fes)
  expect_equal(object=summyfes, expected=-321909, tolerance=1, scale=1)
  
  # fes function 3D with per=c(F,T,T)
  acealanme2 <- acealanme3d
  acealanme2$per <- c(F,T,T)
  myfes<-fes(acealanme2, imax=1000)
  summyfes<-sum(myfes$fes)
  expect_equal(object=summyfes, expected=-323530, tolerance=1, scale=1)
  
})