noe function

Plot NOE violations

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

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).

Returns

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.

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 )

Author(s)

Christian Margreitter