Transform coordinate system for a file of choice

Works directly on xyz files, creates a new file with the suffix _tc added

Usage

coor.trans.file(coor_atoms, molecule)

Arguments

coor_atoms

3 or 4 atoms as character, separated by spaces (e.g. '1 2 3' or '1 2 3 4'), atom 1 - origin, atom 2 - y direction, atom 3 - xy plane

molecule

An xyz file to work on

Value

a new xyz file with the suffix _tc added