Question

我正在尝试将数据存储在数组/列表中。但是，由于我在python中的经验有限，不能那样做。正如您所看到的，目前，我最多可以将它们写入文件，但是对于后期处理，我需要在numpy / scipy数组中读取它们。我怎么能这样做？

for subdir, dirs, files in os.walk(sys.argv[1]):
    for inp in files:
        if inp.endswith("_SCF.out"):
            fsys = subdir + "/" + inp
            with open(fsys) as finp:
                for line in finp:
                    if "lattice constant  ALAT" in line:
                        lata = float(line.strip()[-7:])/1.88973
                    if " ERR " in line:
                        mom = line.strip()[61:70]
                    if "SCF - cycle converged" in line:
                        etot = float(line.lstrip()[10:25])
                        of.write("{:<10f} {:<15f} {:<15f}\n"
                                 .format(lata,  etot, float(mom)))

注意：另外，就像ERR一样，我有很多行匹配。我会拿起最后一张这样的地图。

这是一个新手问题，但需要帮助。可能是我遗失了一些东西，但在SO中找不到任何答案。

编辑在@ cel的评论之后编辑的完整代码是：

#!/usr/bin/python3
import os
import sys
import numpy as np

data = []
# print(sys.argv[1])
fout = sys.argv[1] + "_trial.dat"
with open(fout, "w") as of:
    for subdir, dirs, files in os.walk(sys.argv[1]):
        for inp in files:
            if inp.endswith("_SCF.out"):
                fsys = subdir + "/" + inp
                # print(fsys)
                with open(fsys) as finp:
                    for line in finp:
                        if "lattice constant  ALAT" in line:
                            lata = float(line.strip()[-7:])/1.88973
                        if " ERR " in line:
                            mom = line.strip()[61:70]
                        if "SCF - cycle converged" in line:
                            etot = float(line.lstrip()[10:25])
                            of.write("{:<10f} {:<15f} {:<15f}\n"
                                     .format(lata,  etot, float(mom)))

ffout = sys.argv[1]+".dat"
with open(ffout, "w") as ff:
    ff.write("#lat(A)          ETOT          MOM\n")
    with open(fout, "r") as uns:
        for line in sorted(uns):
            ff.write(line)

values = np.genfromtxt(fout, dtype=None, delimiter='   ', usecols=[0, 1, 2])
print(values)

输出：

[[  2.69999400e+00  -2.54118486e+03   1.97780000e+00]
 [  2.77999500e+00  -2.54119074e+03   2.16700000e+00]
 [  2.88999500e+00  -2.54118430e+03   2.33640000e+00]
 [  2.97399600e+00  -2.54117208e+03   2.50600000e+00]
 [  2.85899600e+00  -2.54118743e+03   2.28130000e+00]
 [  2.82999200e+00  -2.54118952e+03   2.23380000e+00]
 [  2.94999300e+00  -2.54117603e+03   2.46540000e+00]
 [  2.79999300e+00  -2.54119067e+03   2.18590000e+00]
 [  2.78999600e+00  -2.54119078e+03   2.17870000e+00]
 [  2.74999600e+00  -2.54118972e+03   2.12380000e+00]
 [  2.87999300e+00  -2.54118541e+03   2.32680000e+00]]

files中的1个文件的示例输入：

lattice constant  ALAT               5.40273
 16 ERR 0.183E-05 0.858E-05 EF  0.74784 -0.00000 D  14.598 M   2.2813   0.0531
     ETOT      -2541.18742693    SCF - cycle converged !!!!!!!!!

可以看出，我试图获取数据，但值仍然是1-d数组

将数据存储在2d-scipy数组中

0 个答案: