Rpdb (version 2.2)

rotation: Rotation of Atomic Coordinates

Description

Rotation of atomic coordinates around a given vector.

Usage

R(...)
"R"(obj, angle = 0, x = 0, y = 0, z = 1, mask = TRUE, cryst1 = NULL, ...)
"R"(obj, angle = 0, x = 0, y = 0, z = 1, mask = TRUE, cryst1 = obj$cryst1, ...)

Arguments

obj

an R object containing atomic coordinates.

angle

the angle of the rotation in degrees.

x

the x-component of the rotation vector.

y

the y-component of the rotation vector.

z

the z-component of the rotation vector.

mask

a logical vector indicating the set of coordinates to which the rotation has to be applyed.

cryst1

an object of class ‘cryst1’ use to convert fractional into Cartesian coordinates when need.

...

further arguments passed to or from other methods.

Value

x with rotated coordinates.

Details

R is generic functions. Method for objects of class ‘coords’ first convert the coordinates into Cartesian coordinates using cryst1 if needed. Once rotated, the coordinates are reconverted back to the orginal basis set using again cryst1. Method for objects of class ‘pdb’ first extract coordinates from the object using the function coords, perform the rotation, and update the coordinates of the ‘pdb’ object using the function coords<-.

See Also

Helper functions for rotation around a given Cartesian vector: Rx, Ry, Rz Passing from Cartesian to fractional coordinates (or Vis Versa): xyz2abc, abc2xyz

Examples

# First lets read a pdb file
x <- read.pdb(system.file("examples/PCBM_ODCB.pdb",package="Rpdb"))
cell <- cell.coords(x)
visualize(x, mode = NULL)
# Rotation of the structure around the c-axis
visualize(R(x, 90, x=cell["x","c"], y=cell["y","c"], z=cell["z","c"]),
          mode = NULL)
# Rotation of the residue 1 around the c-axis
visualize(R(x, 90, x=cell["x","c"], y=cell["y","c"], z=cell["z","c"], mask=x$atoms$resid==1),
          mode = NULL)