metadynminer3d (version 0.0.2)

read.hills3d: Read 3D HILLS from Plumed

Description

`read.hills3d` reads a HILLS file generated by Plumed and returns a hillsfile3d object. User can specify whether some collective variables are periodic.

Usage

read.hills3d(file = "HILLS", per = c(FALSE, FALSE, FALSE),
  pcv1 = c(-pi, pi), pcv2 = c(-pi, pi), pcv3 = c(-pi, pi),
  ignoretime = FALSE)

Arguments

file

HILLS file from Plumed.

per

logical vector specifying periodicity of collective variables.

pcv1

periodicity of CV1.

pcv2

periodicity of CV2.

pcv3

periodicity of CV3.

ignoretime

time in the first column of the HILLS file will be ignored.

Value

hillsfile object.

Examples

# NOT RUN {
l1<-"1 -1.587 -2.969  3.013 0.3 0.3 0.3 1.111 10"
l2<-"2 -1.067  2.745  2.944 0.3 0.3 0.3 1.109 10"
l3<-"3 -1.376  2.697  3.049 0.3 0.3 0.3 1.080 10"
l4<-"4 -1.663  2.922 -3.065 0.3 0.3 0.3 1.072 10"
fourhills<-c(l1,l2,l3,l4)
tf <- tempfile()
writeLines(fourhills, tf)
read.hills3d(tf, per=c(TRUE,TRUE))
# }