Pulls and manipulates dipole moment vector. — dip.gaussian.df • moleculaR

Pulls and manipulates dipole moment vector.

Usage

dip.gaussian.df(
  coor_atoms = "",
  center_of_mass = F,
  center_of_mass_substructure = F,
  sub_atoms = NULL
)

Arguments

coor_atoms: 3 or 4 atoms character (e.g. '1 2 3')
center_of_mass: logical, should use center of mass of the basic structure as origin or not, if TRUE - center_of_mass_substructure must be FALSE
center_of_mass_substructure: logical, should use center of mass of a substructure as origin or not, if TRUE - center_of_mass must be FALSE
sub_atoms: ONLY if center_of_mass_substructure is TRUE - atoms character (e.g. '4 5 6 7 8 9')

Value

dataframe with npa based DM