load_hbond_ts function

Loading hydrogen bonds timeseries

This function loads hydrogen bond timeseries information from a text file and stores it in a table. See function hbond_ts() for usage of the return value. In case, AMBER format is used as input, this functions' return value might also be used for function hbond().

load_hbond_ts( path,
               mdEngine = "GROMOS" )

Arguments

• path: Specifies the path of the input file.
• mdEngine: Argument distinguishes between input formats based on the molecular dynamics engine used. Currently available: "GROMOS", "GROMACS" and "AMBER".

Returns

Returns a nx2-matrix, where the first column holds the time in snapshots and the second one the respective hydrogen bond identifier. Note, that function hbond_ts() requires additional input provided by function load_hbond() and that hydrogen bond identifiers have to match.

Examples

# the examples are valid and wrapped in the "dontrun{}" environment for efficiency purposes only
# GROMOS
## Not run:

load_hbond_ts( system.file( "extdata/hbond_ts_example.txt.gz", package = "MDplot" ) )
## End(Not run)

# GROMACS
## Not run:

load_hbond_ts( system.file( "extdata/hbond_ts_example_GROMACS.xpm.gz",
                            package = "MDplot" ),
               mdEngine = "GROMACS" )
## End(Not run)

# AMBER
## Not run:

load_hbond_ts( system.file( "extdata/hbond_ts_example_AMBER.txt.gz",
                            package = "MDplot" ),
               mdEngine = "AMBER" )
## End(Not run)

Author(s)

Christian Margreitter