MDplot (version 0.3.1)

load_ramachandran: Load dihedral information (Ramachandran plot input)

Description

Loads textfile with two columns of dihedral angles, which are to be stored in a matrix. May contain a third column for heat information. By default, the first column is phi and the second psi. Angles can be shifted by a constant value (in order to transform them from 0 to 360 to the usually used -180 to 180).

Usage

load_ramachandran( path, angleColumns = c(1,2), shiftAngles = NA, mdEngine = "GROMOS" )

Arguments

path

Path to input file. At least two columns of the same length are expected.

angleColumns

If more columns are present, the angle columns can be chosen by this vector.

shiftAngles

In order to shift the values by a constant factor (e.g. -180).

mdEngine

Argument introduced for distinction between input formats based on the used molecular dynamics engine (to be implemented).

Examples

# load table and return it into plotting function "MDplot_ramachandran()"
# see "extdata/ramachandran_example.txt.gz" for format information
load_ramachandran( system.file( "extdata/ramachandran_example.txt.gz", package = "MDplot" ) )