from lib.langevin_module import MD_module
md_module = MD_module(CONFIGFILE, DEBUG)
if(MD_PACKAGE == "gromacs"):
print("Sorry, support for gromacs is not implemented yet.")
sys.exit(-1)
# Initiate the reweighter
if REWEIGHTING_RANGE > 0:
reweighter = reweighting.Reweighting( reweighting_range = REWEIGHTING_RANGE )
# Initiate iterations
if APPEND == True:
# load the last two iterations if existing for proper function of
# cleanup module
if logger.getLastIterationId() > 1:
iterations = logger.loadLastIterations(N=2)
else:
logger.loadLastIterations(N=1)
# Load the previous iterations to restore the rate matrices for the reweighter module
if REWEIGHTING_RANGE > 0 and iterations[-1].getId() <= REWEIGHTING_MAX_ITERATION:
print('Loading previous iterations to restore rate matrix for reweighting...')
for iteration_counter_tmp in range(1,iterations[-1].getId() + 1):
iteration_tmp = logger.loadIteration(iteration_counter_tmp)
reweighter.storeRateMatrix(iteration_tmp)
iteration_tmp = []
if APPEND_NEW_CONFIG:
iterations[-1].boundaries = INITIAL_BOUNDARIES
iterations[-1].sample_region = INITIAL_SAMPLE_REGION
iterations[-1].target_number_of_segments = INITIAL_TARGET_NUMBER_OF_SEGMENTS
for this_bin in iterations[-1].bins:
