Rpdb (version 2.2)

wrap: Wrap Atomic Coordinates

Description

Wraps atomic coordinates using periodic boundary conditions.

Usage

wrap(x, ...)
"wrap"(x, cryst1, factor = NULL, ...)
"wrap"(x, cryst1, factor = NULL, ...)
"wrap"(x, cryst1 = x$cryst1, factor = NULL, ...)

Arguments

x

an R object containing atomic coordinates to be wrapped.

cryst1

an object of class ‘cryst1’ containing periodic boundary conditions used for wrapping.

factor

a factor used to wrap the atoms by groups

...

further arguments passed to or from other methods.

Value

‘pdb’ with wrapped atomic coordinates.

Details

The wrap function translates all atoms out of the unit cell back into the unit cell using periodic boundary conditions. To do so, the wrap function first converts Cartesian into fractional coordinates. Then atoms with fractional coordinates greater than 1 or lower than 0 are respectively translated by -1 or +1. Finally, if the original atomic coordinates were Cartesian coordinates their are reconverted into Cartesian coordinates.

See Also

coords, atoms, pdb, cryst1, centres.pdb, xyz2abc,

Examples

x <- read.pdb(system.file("examples/PCBM_ODCB.pdb",package="Rpdb"))

#  Translation of the atoms along x-axis
x$atoms$x1 <- x$atoms$x1 + 10

#  Wrapping the structure
y <- wrap(x)