ppmd.method module

class ppmd.method.IntegratorRange(n, dt, velocities, list_reuse_count=1, list_reuse_distance=0.1, verbose=True, cprofile_dump=None)

Bases: object

next()

class ppmd.method.ListUpdateController(state_in=None, step_count=1, velocity_dat=None, timestep=None, shell_thickness=0.0, step_index_func=None)

Bases: object

The framework does not assume that it is employed in a MD simulation situation. This class implements cell list updating at a specific number of time steps or after a maximum velocity forces an update.

determine_update_status()

Return true if update of cell list is needed. :return:

execute_boundary_conditions()

Execute the boundary conditions for the simulation.

increment_step_count()

post_update()

pre_update()

called after it is determined that an update is happening :return:

set_timestep(val)