Public API

class pointgroup.PointGroup(positions, symbols, tolerance_eig=0.01, tolerance_ang=4)[source]

Point group main class

get_point_group()[source]

get the point symmetry group symbol

Returns:

the point symmetry group symbol

get_principal_axis_of_inertia()[source]

get the principal axis of inertia in rows in increasing order of momenta of inertia

Returns:

the principal axis of inertia

get_principal_moments_of_inertia()[source]

get the principal momenta of inertia in increasing order

Returns:

list of momenta of inertia

get_standard_coordinates()[source]

get the coordinates centered in the center of mass and oriented along principal axis of inertia

Returns:

the coordinates