pert_mol {conmolfields} | R Documentation |
Perturbate molecule
Description
Perturbate molecule
Usage
pert_mol(mol, tcoef = 10)
Arguments
Examples
##---- Should be DIRECTLY executable !! ----
##-- ==> Define data, use random,
##-- or do help(data=index) for the standard data sets.
## The function is currently defined as
function (mol, tcoef = 10)
{
xyz <- mol2xyz(mol)
R <- rnd_euler_orth()
T <- rnd_trans_vec(tcoef)
xyz_p <- R %*% xyz + T
xyz2mol(mol, xyz_p)
}
[Package
conmolfields version 0.0-19
Index]