load_noe function

Loading NOE violations

This function load one or more Nuclear-Overhauser-Effect (NOE) violation files. Its output can be feeded into function noe(). Note, that in case the number of used bins differ between files, the resulting matrix is automatically expanded to cover all bins.

load_noe( files,
          mdEngine = "GROMOS" )

Arguments

• files: Vector of file paths to be loaded.
• mdEngine: Argument distinguishes between input formats based on the molecular dynamics engine used. Currently available: "GROMOS".

Returns

Returns a matrix, in which the first column holds the bin boundaries and the following columns represent the data from the respective input files, i.e. the number of violations in the respective bin.

Examples

# GROMOS
load_noe( c( system.file( "extdata/noe_example_1.txt.gz",
                          package = "MDplot" ),
             system.file( "extdata/noe_example_2.txt.gz",
                          package = "MDplot" ) ) )

Author(s)

Christian Margreitter