write.pdb {Rpdb}

PDB File Writer

Description

Writes a Protein Data Bank (PDB) coordinate file from an object of class ‘pdb’.

Usage

write.pdb(x, file = "Rpdb.pdb")

Arguments

x

an object, or a list of objects, of class ‘pdb’.

file

a single element character vector containing the name of the PDB file to be created.

Details

All data stored in the ‘pdb’ object are written to a PDB file. A list of objects of class ‘pdb’ can be provided to write multiple MODEL data into a single file. In this case, each ‘pdb’ object of the list must have the same cryst1 and conect components.
To write only a subset of a ‘pdb’ object see function subset.pdb.

Value

No return value, called for side effects.

References

PDB format is described at: http://www.wwpdb.org/documentation/format33/v3.3.html

See Also

read.pdb, pdb, cryst1, atoms, conect, subset.pdb

Examples

# Read a PDB file included with the package
pdb <- read.pdb(system.file("examples/PCBM_ODCB.pdb", package="Rpdb"))

# Write the pdb object to file "Rpdb.pdb" in the current directory
write.pdb(pdb, file = "Rpdb.pdb")

# Cleanup
unlink("Rpdb.pdb")