cgexplore.optimisation.OMMTrajectory

class cgexplore.optimisation.OMMTrajectory(base_molecule, data_path, traj_path, output_path, temperature, random_seed, num_steps, time_step, friction, reporting_freq, traj_freq)

Bases: object

Class for holding trajectory information from OpenMM.

Methods

get_base_molecule	Get the base molecule of this trajectory.
get_data	Get Trajectory data.
yield_conformers	Yield conformers from trajectory.

Parameters:

• base_molecule (Molecule)

• data_path (Path)

• traj_path (Path)

• output_path (Path)

• temperature (float)

• random_seed (int)

• num_steps (int)

• time_step (float)

• friction (float | None)

• reporting_freq (float)

• traj_freq (float)

get_base_molecule()

Get the base molecule of this trajectory.

Return type:

Molecule

get_data()

Get Trajectory data.

Return type:

DataFrame

yield_conformers()

Yield conformers from trajectory.

Return type:

Iterator[Timestep]