cryst1: Create cryst1 Object

Description

Create an object of class cryst1 containing the unit cell parameters and the name of the space group to associate with an object of class pdb.

Usage

cryst1(...)
## S3 method for class 'default':
cryst1(abc, abg = c(90, 90, 90), sgroup = "P1", ...)

Arguments

...

further arguments passed to or from other methods.

abc

a numeric vector of length 3 containing the norms of the lattice vectors a, b and c.

abg

a numeric vector of length 3 containing the angles between the lattice vectors $\alpha$, $\beta$ and $\gamma$.

sgroup

a character string giving the Hermann-Mauguin symbol of the space group.

Value

Retur a list of class cryst1 with the following components:
abca numeric vector of length 3 containing the norms of the lattice vectors a, b and c.
abga numeric vector of length 3 containing the angles between the lattice vectors $\alpha$, $\beta$ and $\gamma$.
sgroupa character string giving the Hermann-Mauguin symbol of the space group.

Details

This function is the generic function to create objects of class cryst1. The purpose of this class is to store CRYST1 records from PDB files which contain the unit cell parameters and the name of the space group of a molecular system stored in a PDB file. The default method of the cryst1 function create an object of class cryst1 from its different components, i.e.: abc, abg and sgroup. At least abc has to be specified.

Examples

Run this code

x <- cryst1(abc = c(10, 10, 10), abg = c(90,90,90), sgroup = "P1")
class(x)