| distances {Rpdb} | R Documentation |
Inter-Atomic Distances
Description
Computes inter-atomic distance vectors.
Usage
distances(...)
## Default S3 method:
distances(
dx1 = numeric(0),
dx2 = numeric(0),
dx3 = numeric(0),
basis = "xyz",
...
)
## S3 method for class 'coords'
distances(x, sel1, sel2, ...)
## S3 method for class 'atoms'
distances(x, sel1, sel2, ...)
## S3 method for class 'pdb'
distances(x, sel1, sel2, ...)
is.distances(x)
norm(...)
## S3 method for class 'distances'
norm(x, type = "xyz", ...)
Arguments
... |
further arguments passed to or from other methods. |
dx1, dx2, dx3 |
numeric arrays containing the first, second and third components of the distance vectors. |
basis |
a single element character vector indicating the type of basis vector used to express the coordinates. |
x |
an R object containing atomic coordinates. |
sel1, sel2 |
integer or logical vectors defining two atomic selections between which the distance vectors are computed. |
type |
a single element character vector indicating how to project the distances vectors before computing the norms. See details. |
Details
The purpose of the ‘distances’ class is to store the inter-atomic
distance vectors and facilitate their manipulation when passing from the
Cartesian to fractional references and vice versa.
The default method of
the distances function is actually a builder allowing to create a
‘distances’ object from its different components, i.e.: dx1,
dx2, dx3, and basis. All the arguments have to be
specified except 'basis' which by default is set to "xyz" (Cartesian
reference).
For objects of class ‘coords’, ‘atoms’,
‘pdb’, two sets of atomic coordinates, defined by sel1 and
sel2, are extracted and inter-atomic distance vectors are computed
between these two sets.
The method of the norm function for
objects of class ‘distances’ computes the norm of the distances
vectors. type specify how to project the distance vectors before
computing the norms. By default no projection is perform. The three dx, dy,
and dz components of the distance vectors are used to compute the norm.
type can take the following values:
x: The distance vectors are projected over x.
y: The distance vectors are projected over y.
z: The distance vectors are projected over z.
xy: The distance vectors are projected in the xy-plan.
yz: The distance vectors are projected in the yz-plan.
zx: The distance vectors are projected in the zx-plan.
xyz: The distance vectors are not projected (The three components of the distance vectors are used to compute the norm).
is.distances tests if x is an object of class
‘distances’, i.e. if x has a “class” attribute equal to
distances.
Value
The distance function return an object of class
‘distances’ containing inter-atomic distance vectors. The norm
function return an array, with the same dimensions as the dx1,
dx2, dx3 components of the ‘distances’ object for which
the norms have to be computed, containing the norm of the distance vectors.
is.distances returns TRUE if x is an object of class
‘distances’ and FALSE otherwise
See Also
coords, basis, xyz2abc, abc2xyz
Examples
x <- read.pdb(system.file("examples/PCBM_ODCB.pdb", package="Rpdb"))
is.DCB7 <- x$atoms$resname == "DCB" & x$atoms$resid == 7
is.DCB8 <- x$atoms$resname == "DCB" & x$atoms$resid == 8
d <- distances(x, is.DCB7, is.DCB8)
norm(d, type = "xyz")
norm(d, type = "xy")
norm(d, type = "x")