Static Translation

static_trasl_map.static_traslmap(pos, inputs, calc_en_f, name=None, log_propagate=True, debug=False)

Compute the energy of a rigid cluster as a function of CM position, at fixed orientation.

Inputs contains the details of the system, along with the unit cell of the substrate (S) and the fractional range of nbin translation to explore along each lattice direction (S[0], S[1]).

Return a Nx6 array with xcm, ycm, e_pot, forces[0], forces[1], torque

Static Rotation

static_roto_map.static_rotomap(pos, inputs, calc_en_f, name=None, log_propagate=True, debug=False)

Compute the energy of a rigid cluster as a function of orientation, at fixed position.

Inputs contains the details of the system, along with the range of N angles to explore.

Return a Nx5 array with theta, e_pot, forces[0], forces[1], torque

Static Rotation and Translation

static_rototrasl_map.static_rototraslmap(pos, inputs, calc_en_f, name=None, log_propagate=True, debug=False)

Compute the energy of a rigid cluster as a function of CM position and orientation theta.

Inputs contains the details of the system, along with the unit cell of the substrate (S) and the fractional range of nbin translation to explore along each lattice direction (S[0], S[1]), and range of orientations.

Return a Nx7 array with theta, xcm, ycm, e_pot, forces[0], forces[1], torque