def __init__(self,sigma = 1,epsilon = 1): lennard_jones._obj_count += 1 assert (lennard_jones._obj_count == 1),type(self).__name__ + " has more than one object" self.epsilon = epsilon self.sigma = sigma self.phi = LJ_term(self.epsilon, self.sigma) self.dpair_pbc = self.phi.dpair_pbc print('lennard_jones.py call potential') self._name = 'Lennard Jones Potential' # make a local copy of phase space, so as to separate dimensionless and non-dimensionless # copies of phase space self.dimensionless_phase_space = phase_space() print('lennard_jones initialized: sigma ',sigma,' epsilon ',epsilon)
rthrsh = MD_parameters.rthrsh pthrsh = MD_parameters.pthrsh # T = 1.0 is given # MD variables tau_cur = tau_short tau_short = tau_short tau_long = tau_long hamiltonian_type = MD_parameters.hamiltonian_type n_out_files = niter_tau_short // save2file_strike print('tau cur', tau_cur) # ML variables load_model_file = ML_parameters.ML_chk_pt_filename phase_space = phase_space.phase_space() if crash_checker == 'yes': if crash_thrsh == 'yes': crsh_chker = check4particle_soft_crash(rthrsh0, pthrsh0, rthrsh, pthrsh, crash_path) else: crsh_chker = check4particle_hard_crash(rthrsh, pthrsh, crash_path) else: crsh_chker = check4particle_crash_dummy(rthrsh0, pthrsh0, rthrsh, pthrsh, crash_path) linear_integrator_obj = linear_integrator(MD_parameters.integrator_method, crsh_chker) hamiltonian_obj = make_hamiltonian(hamiltonian_type, tau_long,