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traindata_analysis.py
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traindata_analysis.py
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# analysis traindata
# JamesBourbon update in 20220725
# update function for analysis elements conbination of all struc
import numpy as np
import sys
from allstr_new import AllStr
# from structure_new import Str
# setting
strfile = "TrainStr.txt"
forfile = "TrainFor.txt"
# reading TrainFile
allstr_raw = AllStr()
if len(sys.argv) == 2:
allstr_raw.train_data_init(sys.argv[1])
elif len(sys.argv) > 2:
allstr_raw.train_data_init(sys.argv[1], sys.argv[2])
else:
allstr_raw.train_data_init(strfile, forfile)
# out of range： TrainStr not related to TrainFor
# get Traindata info
size = len(allstr_raw)
check_25 = round(size/4)-1
check_50 = round(size/2)-1
check_75 = round(size * 3/4)-1
check_90 = round(size * 0.9)
max_for = 0
max_stress = 0
all_elements = allstr_raw.get_all_element()
natom_stat_by_ele = {}
# do statistic by sort
allstr_sort_by_natom = allstr_raw.sort_by_natom()
natom_stat = [allstr_sort_by_natom[0].natom, allstr_sort_by_natom[check_25].natom,
allstr_sort_by_natom[check_50].natom, allstr_sort_by_natom[check_75].natom,
allstr_sort_by_natom[check_90].natom, allstr_sort_by_natom[size-1].natom]
# natom of each element
for ele_name in all_elements:
allstr_sort_by_ele_natom = allstr_raw.sort_by_element_natom(ele_name=ele_name)
ele_natom_stat = [allstr_sort_by_ele_natom[0].sp.get(ele_name, 0),
allstr_sort_by_ele_natom[check_25].sp.get(ele_name, 0),
allstr_sort_by_ele_natom[check_50].sp.get(ele_name, 0),
allstr_sort_by_ele_natom[check_75].sp.get(ele_name, 0),
allstr_sort_by_ele_natom[check_90].sp.get(ele_name, 0),
allstr_sort_by_ele_natom[size-1].sp.get(ele_name, 0)]
natom_stat_by_ele[ele_name] = ele_natom_stat
# max force
allstr_sort_by_force = allstr_raw.sort_by_force()
max_for = allstr_sort_by_force[size-1].maxF
# max stress
allstr_sort_by_stress = allstr_raw.sort_by_stress()
max_stress = max(allstr_sort_by_stress[size-1].stress)
# Traindata element conbination
elements_conbination_dict = {}
for stru in allstr_raw:
# stru : Str
ele_conb = tuple(stru.sp.keys())
elements_conbination_dict[ele_conb] = elements_conbination_dict.get(ele_conb, 0) + 1
# print Traindata info
info_string = "---- Traindata Analysis Result ----\n"
info_string += f" Data Size: {size} (structures)\n"
info_string += f" Max Force: {max_for} (eV/Ang)\n"
info_string += f" Max Stress {max_stress} (GPa)\n"
info_string += "Table for Number of Atoms in Struc \n"
info_string += "Ele\t 0\t 25%\t 50%\t 75%\t 90%\t 100%\n"
info_string += "All\t %d\t %d\t %d\t %d\t %d\t %d\n"%(
natom_stat[0], natom_stat[1], natom_stat[2], natom_stat[3], natom_stat[4], natom_stat[5])
for ele in all_elements:
info_string += "%s\t %d\t %d\t %d\t %d\t %d\t %d\n"%(
ele, natom_stat_by_ele[ele][0], natom_stat_by_ele[ele][1], natom_stat_by_ele[ele][2],
natom_stat_by_ele[ele][3], natom_stat_by_ele[ele][4], natom_stat_by_ele[ele][5])
info_string += "Elements Conbinations in Train-data: \n"
for ele_conb, count in elements_conbination_dict.items():
info_string += f"%s: %d \n"%(ele_conb, count)
info_string += "---- DONE! ----"
print(info_string)