def load_saved_data():
# File names for loading/saving parameters
tg_load_file = 'test_reaction_throttling_parameters.txt'
tg_save_file = 'test_reaction_throttling_parameters.txt'
sg_load_file = 'test_reaction_snapshots_parameters.txt'
sg_save_file = 'test_reaction_snapshots_parameters.txt'
# Export/import module objects for saving/loading data
tg_eil_object = eil.module_export_import(tg_save_file, tg_load_file, tg)
sg_eil_object = eil.module_export_import(sg_save_file, sg_load_file, sg)
# Load modules
sg_eil_object.load_params()
tg_eil_object.load_params()
# Reset number of steps and time
sg.model.base.set_kmc_time(sg.kmc_time)
sg.model.base.set_kmc_step(sg.steps_so_far)
sg.atoms.kmc_step = sg.steps_so_far
# Load the lattice
sg.model._set_configuration(np.array(sg.config))
sg.model._adjust_database()
# Update the snapshot number
tg.current_snapshot += 1
#If you need to change a parameter after each snapshot, only do 1 snapshot at a time with n_snapshots=1.
Ti = 300 #initial temperature
Tf = 325 #final temperature
beta = 5 #beta, heating rate in Kelvin per second.
load_simulation_state = False
# File names for loading/saving parameters
tg_load_file = sg.simulation_name + 'throttling_parameters.txt'
tg_save_file = sg.simulation_name + 'throttling_parameters.txt'
sg_load_file = sg.simulation_name + 'snapshots_parameters.txt'
sg_save_file = sg.simulation_name + 'snapshots_parameters.txt'
# Export/import module objects for saving/loading data
tg_module = eil.module_export_import(tg_save_file, tg_load_file, tg)
sg_module = eil.module_export_import(sg_save_file, sg_load_file, sg)
if load_simulation_state:
# Load modules
sg_module.load_params()
tg_module.load_params()
# Reset number of steps and time
sg.model.base.set_kmc_time(sg.kmc_time)
sg.model.base.set_kmc_step(sg.steps_so_far)
sg.atoms.kmc_step = sg.steps_so_far
# Load the lattice
sg.model._set_configuration(np.array(sg.config))
import kmcos.runfile_init as runfile_init
except:
import snapshots_globals as sg
import snapshots
import throttling_globals as tg
import throttling
import runfile_init #This is optional.
import export_import_library as eil #optional, but useful.
# Initialize variables
# File names for loading/saving parameters (optional, but useful).
tg_load_file = 'test_reaction_throttling_parameters.txt'
tg_save_file = 'test_reaction_throttling_parameters.txt'
sg_load_file = 'test_reaction_snapshots_parameters.txt'
sg_save_file = 'test_reaction_snapshots_parameters.txt'
tg_eil_object = eil.module_export_import(tg_save_file, tg_load_file, tg)
sg_eil_object = eil.module_export_import(sg_save_file, sg_load_file, sg)
eic_module_objects = [tg_eil_object, sg_eil_object]
sg.model.parameters.T = 600
#If you want to set the random seed:
random_seed = -731543675
runfile_init.set_PRNG_state(load_saved_parameters_on=True,
random_seed=random_seed)
# The number of snapshots
Nsnapshots = 100 # Number of snapshots to run
# The total steps per snapshot (sps) and time per snapshot (tps). Values of None
# mean to use tg.throttling_sps and tg.throttling_tps instead.