noe {MDplot}

Plot NOE violations

Description

This function plots Nuclear-Overhauser-Effect (NOE) violations. Note, that negative violations are not considered, in case they are part of the input.

Usage

noe( noeData,
     printPercentages = TRUE,
     colours = NA,
     lineTypes = NA,
     names = NA,
     plotSumCurves = TRUE,
     maxYAxis = NA,
     printLegend = FALSE,
     ... )

Arguments

noeData

Input matrix. Can be generated by using function load_noe().

printPercentages

If TRUE, the violations will be reported in a relative manner (percent) instead absolute numbers.

colours

Vector of colours to be used for the bars.

lineTypes

If plotSumCurves is TRUE, this vector might be used to specify the types of curves plotted.

names

Vector to name the input columns (legend).

plotSumCurves

If TRUE, the violations are summed up from left to right to show the overall behaviour.

maxYAxis

Can be used to manually set the y-axis of the plot.

printLegend

Boolean, which triggers plotting of the legend.

...

Additional arguments (ellipsis).

Value

Returns a matrix, in which the first column holds the bin boundaries used and the following columns represent either the percentage or absolute numbers of the violations per bin, depending on the specification.

Author(s)

Christian Margreitter

Examples

# GROMOS
noe( load_noe( c( system.file( "extdata/noe_example_1.txt.gz",
                               package = "MDplot" ),
                  system.file( "extdata/noe_example_2.txt.gz",
                               package = "MDplot" ) ) ),
     names = c( "run1", "run2" ), printLegend = TRUE )