meld.system.state

Classes

SystemState(positions, velocities, alpha, …)

Class to hold the state of a system.

class meld.system.state.SystemState(positions: numpy.ndarray, velocities: numpy.ndarray, alpha: float, energy: float, box_vector: numpy.ndarray)[source]

Class to hold the state of a system.

Parameters
  • positions – coordinates of structure, numpy.array(n_atoms, 3)

  • velocities – velocities for structure, same as coords

  • alpha – alpha value, within [0, 1]

  • energy – total potential energy, including restraints