read.struct: Read structure files

In SOMMD: Self Organising Maps for the Analysis of Molecular Dynamics Data

Read structure files

Description

Function to read pdb and gro files

Usage

read.struct(file)

Arguments

file	contains the name and the path to the pdb or gro file to be read

Value

Returns a list of class "struct" with the following components:

atom	a data frame containing all atomic coordinate with a row per atom and a column per record type.
xyz	a numeric matrix of class "xyz" containing the atomic coordinate data.
box	a vector of box size.
format	The format of the original file
call	the matched call.

Author(s)

Stefano Motta [e-mail]

Examples

# Read structure file
struct <- read.struct(system.file("extdata", "HIF2a.gro", package = "SOMMD"))

SOMMD documentation built on Oct. 2, 2024, 5:07 p.m.