Rpdb (version 2.0)

inertia: Moment of Inertia of a Molecular System

Description

Computes the inertia tensor of a molecular system from atomic coordinates and masses.

Usage

inertia(...)
## S3 method for class 'coords':
inertia(x, m, \dots)
## S3 method for class 'atoms':
inertia(x, m = NULL, \dots)
## S3 method for class 'pdb':
inertia(x, m = NULL, \dots)

Arguments

x

an R object containing atomic coordinates.

m

a numeric vector containing atomic masses.

...

further arguments passed to or from other methods.

Value

• Return the inertia tensor in a 3x3 matrix.

Details

inertia is a generic function to compute the inertia tensor of a molecular system. For object of class coords both atomic coordinates and masses have to be speifyed. For object of class atoms the masses are determined from the elename component of the object (see toSymbols and masses). For object of class pdb the atoms component is used.

See Also

toSymbols, masses, viewInertia

Examples

C70 <- read.pdb(system.file("examples/C70.pdb",package="Rpdb"))
inertia(C70)
visualize(C70)
viewXY()
viewInertia(C70)