Perturbate molecule
pert_mol(mol, tcoef = 10)
mol | |
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tcoef |
##---- 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) }#> 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) #> } #> <environment: 0x1096ee670>