需要从一个文件中提取某些数据，但文件格式不适合电脑读取，因此是不规则的。首先，在任何数据实际开始之前都有大量文本：
DL_POLY Version 2.20
Running on 10 nodes
*************** DLPOLY: LiNbO3 >***************
SIMULATION CONTROL PARAMETERS
simulation temperature 1.4500E+03
simulation pressure (katm) 0.0000E+00
selected number of timesteps 8000
equilibration period 500
data printing interval 80
statistics file interval 80
simulation timestep 5.0000E-04
Nose-Hoover (Melchionna) isotropic N-P-T
thermostat relaxation time 1.0000E-01
barostat relaxation time 5.0000E-01
trajectory file option on
trajectory file start 1
trajectory file interval 80
trajectory file info key 2
...
然后过一会儿就会出现实际数据，但它采用这种奇怪的形式：
step eng_tot temp_tot eng_cfg eng_vdw eng_cou eng_bnd > eng_ang eng_dih eng_tet
time(ps) eng_pv temp_rot vir_cfg vir_vdw vir_cou vir_bnd >vir_ang vir_con vir_tet
cpu (s) volume temp_shl eng_shl vir_shl alpha beta >gamma vir_pmf press
1 -1.1289E+05 1.4750E+03 -1.1386E+05 1.7276E+04 -1.3114E+05 0.0000E+00 >0.0000E+00 0.0000E+00 0.0000E+00
0.0 -1.1545E+05 0.0000E+00 9.6539E+03 -1.2118E+05 1.3083E+05 0.0000E+00 >0.0000E+00 0.0000E+00 0.0000E+00
0.8 5.3733E+04 1.2367E+02 0.0000E+00 0.0000E+00 5.6396E+01 5.6396E+01 >5.6396E+01 0.0000E+00 -7.5549E+01
rolling -1.1289E+05 1.4750E+03 -1.1386E+05 1.7276E+04 -1.3114E+05 0.0000E+00 >0.0000E+00 0.0000E+00 0.0000E+00
averages -1.1545E+05 0.0000E+00 9.6539E+03 -1.2118E+05 1.3083E+05 0.0000E+00 >0.0000E+00 0.0000E+00 0.0000E+00
5.3733E+04 1.2367E+02 0.0000E+00 0.0000E+00 5.6396E+01 5.6396E+01 >5.6396E+01 0.0000E+00 -7.5549E+01
80 -1.1290E+05 1.5021E+03 -1.1392E+05 2.1894E+04 -1.3726E+05 0.0000E+00 >0.0000E+00 0.0000E+00 0.0000E+00
0.0 -1.1256E+05 0.0000E+00 8.6671E+02 -1.3974E+05 1.3707E+05 0.0000E+00 >0.0000E+00 0.0000E+00 0.0000E+00
10.6 5.3149E+04 1.1377E+03 1.4419E+03 3.5382E+03 5.6396E+01 5.6396E+01 >5.6396E+01 0.0000E+00 1.1119E+01
rolling -1.1290E+05 1.6145E+03 -1.1398E+05 2.0750E+04 -1.3588E+05 0.0000E+00 >0.0000E+00 0.0000E+00 0.0000E+00
averages -1.1333E+05 0.0000E+00 3.3694E+03 -1.3512E+05 1.3565E+05 0.0000E+00 >0.0000E+00 0.0000E+00 0.0000E+00
5.3481E+04 1.0997E+03 1.1430E+03 2.8391E+03 5.6396E+01 5.6396E+01 >5.6396E+01 0.0000E+00 -1.2096E+01
160 -1.1287E+05 1.2629E+03 -1.1376E+05 2.1450E+04 -1.3633E+05 0.0000E+00 >0.0000E+00 0.0000E+00 0.0000E+00
0.1 -1.1249E+05 0.0000E+00 3.8761E+02 -1.3824E+05 1.3612E+05 0.0000E+00 >0.0000E+00 0.0000E+00 0.0000E+00
20.5 5.3375E+04 4.9015E+02 1.1243E+03 2.5052E+03 5.6396E+01 5.6396E+01 >5.6396E+01 0.0000E+00 1.2676E+01
rolling -1.1288E+05 1.4677E+03 -1.1389E+05 2.1589E+04 -1.3663E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.
