xrmsd {MDplot}

XRMSD plot in heatmap style

Description

Plots an heatmap according to the RMSD values for a 2D snapshot matrix, based on molecular dynamics trajectories.

Usage

xrmsd( xrmsdValues,
       printLegend = TRUE,
       xaxisRange = NA,
       yaxisRange = NA,
       colours = NA,
       rmsdUnit = "nm",
       barePlot = FALSE,
       ... )

Arguments

xrmsdValues

Input matrix (three rows: x-values, y-values, RMSD-value). Can be generated by function load_xrmsd().

printLegend

If TRUE, a legend is printed on the right hand side of the plot.

xaxisRange

A vector of boundaries for the x-snapshots.

yaxisRange

A vector of boundaries for the y-snapshots.

colours

A vector with colour names for the span palette.

rmsdUnit

Specifies, in which unit the RMSD values are given.

barePlot

Boolean, indicating whether the plot is to be made without any additional information.

...

Additional arguments (ellipsis).

Value

This function does not return data.

Author(s)

Christian Margreitter

Examples

# GROMOS (see load_xrmsd() for other input possibilities)
xrmsd( load_xrmsd( system.file( "extdata/xrmsd_example.txt.gz",
                                package = "MDplot" ),
                   factor = 10000 ) )