inertia {Rpdb}

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 = NULL, ...)

## S3 method for class 'atoms'
inertia(x, m = NULL, ...)

## S3 method for class 'pdb'
inertia(x, m = NULL, ...)

Arguments

...

further arguments passed to or from other methods.

x

an R object containing atomic coordinates.

m

a numeric vector containing atomic masses.

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.

Value

Return the inertia tensor in a 3x3 matrix.

See Also

toSymbols, masses, viewInertia

Examples

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