read.hills3d: Read 3D HILLS from Plumed

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

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

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))

metadynminer3d documentation built on April 14, 2022, 5:08 p.m.