bio3d (version 2.2-4)

write.ncdf: Write AMBER Binary netCDF files

Description

Write coordinate data to a binary netCDF trajectory file.

Usage

write.ncdf(x, trjfile = "R.ncdf", cell = NULL)

Arguments

x

A numeric matrix of xyz coordinates with a frame/structure per row and a Cartesian coordinate per column.

trjfile

name of the output trajectory file.

cell

A numeric matrix of cell information with a frame/structure per row and a cell length or angle per column. If NULL cell will not be written.

Value

Called for its effect.

Details

Writes an AMBER netCDF (Network Common Data Form) format trajectory file with the help of David W. Pierce's (UCSD) ncdf4 package available from CRAN.

References

Grant, B.J. et al. (2006) Bioinformatics 22, 2695--2696. http://www.unidata.ucar.edu/software/netcdf/ http://cirrus.ucsd.edu/~pierce/ncdf/ http://ambermd.org/formats.html#netcdf

See Also

read.dcd, read.ncdf, read.pdb, write.pdb, atom.select

Examples

## Not run: 
# ##-- Read example trajectory file
# trtfile <- system.file("examples/hivp.dcd", package="bio3d")
# trj <- read.dcd(trtfile)
# 
# ## Write to netCDF format
# write.ncdf(trj, "newtrj.nc")
# 
# ## Read trj
# trj <- read.ncdf("newtrj.nc")
# ## End(Not run)