def update_temperature(self, new_pos):
KE, temperature, velocities = \
md.calculate_temperature(new_pos, self.structure, self.dt,
self.noa)
self.KE = KE
self.temperature = temperature
self.velocities = velocities
def update_temperature(self):
"""Updates the instantaneous temperatures of the system.
Args:
new_pos (np.ndarray): Positions of atoms in the next MD frame.
"""
KE, temperature, velocities = md.calculate_temperature(
self.structure, self.dt, self.noa)
self.KE = KE
self.temperature = temperature
self.velocities = velocities