calc_temperature¶
- torch_sim.quantities.calc_temperature(momenta, masses, velocities=None, batch=None, units=MetalUnits.temperature)[source]¶
Calculate temperature from momenta/velocities and masses.
- Parameters:
momenta (Tensor) – Particle momenta, shape (n_particles, n_dim)
masses (Tensor) – Particle masses, shape (n_particles,)
velocities (Tensor | None) – Particle velocities, shape (n_particles, n_dim)
batch (Tensor | None) – Optional tensor indicating batch membership of
particle (each)
units (object) – Units to return the temperature in
- Returns:
Temperature value in specified units
- Return type: