Read 3D HILLS from Plumed — read.hills3d • metadynminer3d

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

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

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))
#> 3D HILLS file read
#> 3D hills file /tmp/RtmpwILtDF/file2d7c7abb8694 with 4 lines