def calculateWholeZ_Score(self):
"""
calculate z-score for the whole complex including all replicas
"""
all_dt = bayes_analysis.collectMccEnerFromAllRep(self.h5_path, self.mcc_total_path)
z_score = readH5.calculateZ_Score(all_dt)
return z_score
def Z_Score(complx):
"""
calculate z_score from the mcc and total energy data base
"""
h5_fn = complx + ".h5"
grp_path = complx + "/mcc_total"
# import ipdb; ipdb.set_trace()
all_dt = collectMccEnerFromAllRep(h5_fn, grp_path, num_rep_pt=5000)
z_score = calculateZ_Score(all_dt)
def calculatePartialZ_Score(self, step=100):
"""
calculate the z-score by an increment of 100 rows
"""
all_dt = bayes_analysis.collectMccEnerFromAllRep(self.h5_path, self.mcc_total_path)
total_rows = all_dt.shape[0]
for end_row in range(100, total_rows, step):
partial_matx = all_dt[0:end_row, :]
z_score = readH5.calculateZ_Score(partial_matx)
yield z_score
