#!/usr/bin/env python
# -*- coding: utf-8 -*-
# @Time : 2020/11/23 21:47
# @Author : Qiufen.Chen
# @Email : 1760812842@qq.com
# @File : extract_H.py
# @Software: PyCharm
"""
purpose:提取一行中第二列为 H 的行,保存输出
例如:
Q 1 31 9.626 22.325 20.619
Q 1 32 6.050 21.718 19.510
W 1 33 7.220 18.941 17.225
L 1 34 9.325 17.198 19.804
D 1 35 6.477 17.583 22.194
H 1 36 4.100 15.997 19.773
F 1 37 6.591 13.232 19.112
V H 38 7.021 12.387 22.781
L H 39 3.301 12.732 23.268
Y H 40 2.610 9.784 20.988
I H 41 5.250 7.670 22.659
I H 42 3.852 8.253 26.160
T H 43 0.266 7.917 24.985
A H 44 1.169 4.614 23.367
V H 45 2.812 3.486 26.557
T H 46 -0.171 4.648 28.552
I H 47 -2.551 2.822 26.253
F H 48 -0.387 -0.283 26.485
V H 49 -0.567 -0.623 30.281
C H 50 -4.163 0.438 30.062
L H 51 -4.778 -2.635 27.883
L H 52 -2.860 -5.059 30.075
L H 53 -4.934 -3.817 32.998
L H 54 -8.122 -4.210 31.050
I H 55 -7.086 -7.761 30.248
C H 56 -6.390 -8.563 33.910
I H 57 -9.815 -7.195 34.688
V H 58 -11.671 -9.325 32.154
R 2 59 -9.633 -12.522 31.893
F 2 60 -8.192 -12.626 35.431
N 2 61 -10.984 -11.888 37.896
R 2 62 -11.666 -14.628 40.476
R 2 63 -14.927 -15.402 38.657
A 2 64 -13.198 -15.857 35.277
提取出含有 H 的行:
V H 38 7.021 12.387 22.781
L H 39 3.301 12.732 23.268
Y H 40 2.610 9.784 20.988
I H 41 5.250 7.670 22.659
I H 42 3.852 8.253 26.160
T H 43 0.266 7.917 24.985
A H 44 1.169 4.614 23.367
V H 45 2.812 3.486 26.557
T H 46 -0.171 4.648 28.552
I H 47 -2.551 2.822 26.253
F H 48 -0.387 -0.283 26.485
V H 49 -0.567 -0.623 30.281
C H 50 -4.163 0.438 30.062
L H 51 -4.778 -2.635 27.883
L H 52 -2.860 -5.059 30.075
L H 53 -4.934 -3.817 32.998
L H 54 -8.122 -4.210 31.050
I H 55 -7.086 -7.761 30.248
C H 56 -6.390 -8.563 33.910
I H 57 -9.815 -7.195 34.688
V H 58 -11.671 -9.325 32.154
最后保存
"""
import os
file_dir = '/home/cqfnenu/LSTM/data/atom_data/'
save_dir = '/home/cqfnenu/LSTM/data/atom_data_new/'
file_num = 0
for (root, dirs, files) in os.walk(file_dir):
for file_name in files:
file_num = file_num + 1
new_list = []
with open(os.path.join(root, file_name), 'r') as f1:
lines = f1.readlines()
for line in lines:
if str(line)[5] == 'H':
new_list.append(line)
with open(save_dir + file_name, 'w') as outfile:
for item in new_list:
outfile.write(item)