Rpdb (version 2.3.4)

xyz2abc: From Cartesian to Fractional Coordinates and Vice Versa

Description

Converts Cartesian coordinates into fractional coordinates and vice versa.

Usage

xyz2abc(...)
# S3 method for coords
xyz2abc(x, cryst1, ...)
# S3 method for atoms
xyz2abc(x, cryst1, ...)
# S3 method for pdb
xyz2abc(x, cryst1 = x$cryst1, ...)
# S3 method for distances
xyz2abc(x, cryst1, ...)
abc2xyz(...)
# S3 method for coords
abc2xyz(x, cryst1, ...)
# S3 method for atoms
abc2xyz(x, cryst1, ...)
# S3 method for pdb
abc2xyz(x, cryst1 = x$cryst1, ...)
# S3 method for distances
abc2xyz(x, cryst1, ...)

Value

Return an object of the same class as x, with atomic coordinates expressed in a different basis set.

Arguments

...

arguments passed to methods.

x

an R object containing atomic coordinates.

cryst1

an object of class cryst1.

Details

For atoms and pdb objects, the atomic coordinates are first extracted from x using the coords function. Then, using the periodic boundary conditions stored into cryst1, the coordinates are converted from Cartesian to fractional (for the xyz2abc functions) or from fractional to Cartesian (for the abc2xyz functions) coordinates. Finally, for atoms and pdb objects, the new atomic coordinates are reassigned to the original x object using the coords<- function and x is returned.

See Also

basis, coords, atoms, pdb, cryst1

Examples

x <- read.pdb(system.file("examples/PCBM_ODCB.pdb", package="Rpdb"))
basis(x)
x <- xyz2abc(x)
basis(x)
x <- abc2xyz(x)
basis(x)

# \donttest{
  
  # This example returns an error because the coordinates stored
  # into the PDB file are already Cartesian coordinates.
  x <- read.pdb(system.file("examples/PCBM_ODCB.pdb", package="Rpdb"))
  try(x <- abc2xyz(x))
# }