meld.system.state.SystemState

class meld.system.state.SystemState(positions, velocities, alpha, energy, group_energies, box_vector, parameters=None, mappings=None, rdc_alignments=None)

Bases: IState

Class to hold the state of a system.

__init__(positions, velocities, alpha, energy, group_energies, box_vector, parameters=None, mappings=None, rdc_alignments=None)

Initialize a SystemState

Params:

positions: coordinates of structure, shape(n_atoms, 3) velocities: velocities for structure, shape(n_atoms, 3) alpha: alpha value, within [0, 1] energy: total potential energy, including restraints, in kJ/mol box_vector: the box vectors, shape(3, 3) in nm parameters: current state of sampled parameters mappings: current state of peak mappings rdc_alignments: current rdc alignments

Methods

__init__(positions, velocities, alpha, ...)

Initialize a SystemState

Attributes