NPTCRescaleState

class torch_sim.integrators.npt.NPTCRescaleState(positions, masses, cell, pbc, atomic_numbers, charge=None, spin=None, system_idx=None, *, momenta, energy, forces, stress, isothermal_compressibility, tau_p)

Bases: MDState

State for NPT ensemble with cell rescaling barostat.

This class extends the MDState to include variables and properties specific to the NPT ensemble with a cell rescaling barostat.

Parameters:

• positions (Tensor)

• masses (Tensor)

• cell (Tensor)

• pbc (Tensor | list[bool] | bool)

• atomic_numbers (Tensor)

• charge (Tensor | None)

• spin (Tensor | None)

• system_idx (Tensor | None)

• momenta (Tensor)

• energy (Tensor)

• forces (Tensor)

• stress (Tensor)

• isothermal_compressibility (Tensor)

• tau_p (Tensor)

get_number_of_degrees_of_freedom()

Calculate degrees of freedom for each system in the batch.

Returns:

Degrees of freedom for each system, shape [n_systems]

Return type:

Tensor