calc_temperature

torch_sim.quantities.calc_temperature(*, masses, momenta=None, velocities=None, system_idx=None, dof_per_system=None, units=MetalUnits.temperature)[source]

Calculate temperature from momenta/velocities and masses.

Parameters:

  • momenta (torch.Tensor) – Particle momenta, shape (n_particles, n_dim)

  • masses (torch.Tensor) – Particle masses, shape (n_particles,)

  • velocities (torch.Tensor | None) – Particle velocities, shape (n_particles, n_dim)

  • system_idx (torch.Tensor | None) – Optional tensor indicating system membership of

  • particle (each)

  • dof_per_system (torch.Tensor | None) – Optional tensor indicating

  • system (degrees of freedom per)

  • units (object) – Units to return the temperature in

Returns:

Temperature value in specified units (default, K)

Return type:

Tensor