您所在位置：主题：求救【读入文件中的字符】
ct521125
[专家分：0] 发布于 2009-05-12 10:39:00
各位高手，我想读入文件中的【红色粗斜体字符】该怎么编写程序啊？
Temperature of configuration = 0.000 K
Pressure of configuration = 0.000 GPa
Fractional coordinates of asymmetric unit :
--------------------------------------------------------------------------------
No. Atomic x y z Charge Occupancy
Label (Frac) (Frac) (Frac) (e) (Frac)
--------------------------------------------------------------------------------
1 Bi c 0.135000 * 0.037000 0.372000 * 4.5600 1.000000
2 Bi c 0.359000 * 0.100000 * 0.115000 * 4.5600 1.000000
3 Mn c 0.000000 0.000000 * 0.000000 -1.7500 1.000000
4 Mn c 0.254000 * 0.062000 * 0.757000 * -1.7500 1.000000
5 Mn c 0.500000 0.096000 * 0.500000 -1.7500 1.000000
6 O1 c 0.100000 * 0.015000 * 0.838000 * 0.3890 1.000000
7 O1 c 0.400000 * 0.169000 * 0.672000 * 0.3890 1.000000
8 O2 c 0.149000 * 0.405000 * 0.630000 * 0.3890 1.000000
9 O2 c 0.346000 * 0.363000 * 0.415000 * 0.3890 1.000000
10 O3 c 0.365000 * 0.276000 * 0.915000 * 0.3890 1.000000
11 O3 c 0.144000 * 0.257000 * 0.106000 * 0.3890 1.000000
12 Bi s 0.135000 * 0.037000 * 0.372000 * -1.5600 1.000000
13 Bi s 0.359000 * 0.100000 * 0.115000 * -1.5600 1.000000
14 Mn s 0.000000 0.000000 * 0.000000 4.7500 1.000000
15 Mn s 0.254000 * 0.062000 * 0.757000 * 4.7500 1.000000
16 Mn s 0.500000 0.096000 * 0.500000 4.7500 1.000000
17 O1 s 0.100000 * 0.015000 * 0.838000 * -2.3890 1.000000
18 O1 s 0.400000 * 0.169000 * 0.672000 * -2.3890 1.000000
19 O2 s 0.149000 * 0.405000 * 0.630000 * -2.3890 1.000000
20 O2 s 0.346000 * 0.363000 * 0.415000 * -2.3890 1.000000
21 O3 s 0.365000 * 0.276000 * 0.915000 * -2.3890 1.000000
22 O3 s 0.144000 * 0.257000 * 0.106000 * -2.3890 1.000000
--------------------------------------------------------------------------------
Distance calculation :
Cutoff for distances = 3.230000 Angstroms
Symmetry constraints used for fitting
Simultaneous optimisation will be performed during fitting
First derivatives of residuals to be used in fitting
Maximum no. of cycles = 14500
Maximum step size = 1000.0000
Tolerance on parameters = 0.0000100
Tolerance on function = 0.0000100
Tolerance on gradient = 0.0001000
Differencing interval = 0.0001000
Start of fitting :
**** Fit completed successfully ****
Final sum of squares = 664.498610
Final gradient norm = 36.088742
Final values of parameters :
Comparison of initial and final observables :
--------------------------------------------------------------------------------
Observable no. Type Observable Initial Final
--------------------------------------------------------------------------------
1 Derivative 0.00000 -15.20157 -4.31647
2 Derivative 0.00000 -10.58364 0.87771
3 Derivative 0.00000 -1.56342 1.12097
4 Derivative 0.00000 0.23239 -2.15824
5 Derivative 0.00000 -117.41538 -1.00706
6 Derivative 0.00000 41.39983 4.00806
7 Derivative 0.00000 69.91956 5.38276
8 Derivative 0.00000 -123.19919 1.33987
9 Derivative 0.00000 27.10042 -4.99795
10 Derivative 0.00000 -16.41183 -11.85096
11 Derivative 0.00000 2.86075 -6.12705
12 Derivative 0.00000 14.51256 -1.26470
13 Derivative 0.00000 3.02894 3.05365
14 Derivative 0.00000 1.24327 -3.86528
15 Derivative 0.00000 14.14975 -1.80491
16 Derivative 0.00000 -3.38855 1.96933
17 Derivative 0.00000 -13.40581 -0.93899
18 Derivative 0.00000 -9.67021 -0.14866
19 Derivative 0.00000 2.90843 2.60988
20 Derivative 0.00000 8.92338 2.70874
21 Derivative 0.00000 -3.34845 4.63191
22 Derivative 0.00000 12.05740 3.80119
23 Derivative 0.00000 -16.37490 4.53983
24 Derivative 0.00000 -1.47654 -0.36387
25 Derivative 0.00000 3.99793 -5.06338
26 Derivative 0.00000 -1.08842 -3.27497
27 Derivative 0.00000 -0.48367 2.41253
28 Derivative 0.00000 0.25622 0.01114
29 Derivative 0.00000 12.13594 2.95726
30 Derivative 0.00000 11.10255 -3.05706
31 Derivative 0.00000 -8.44821 1.37805
32 Derivative 0.00000 -3.59429 -2.34475
33 Derivative 0.00000 118.97413 -1.23889
34 Derivative 0.00000 -218.67281 0.27426
35 Derivative 0.00000 -23.02887 4.49452
36 Derivative 0.00000 -90.61576 3.90382
37 Derivative 0.00000 148.06703 1.04622
38 Derivative 0.00000 -38.80584 -3.83440
39 Derivative 0.00000 2.33841 -4.49543
40 Derivative 0.00000 -18.05449 -4.08013
41 Derivative 0.00000 -33.66576 -3.93246
42 Derivative 0.00000 2.39154 1.70199
43 Derivative 0.00000 -8.55721 -1.35637
44 Derivative 0.00000 -21.29928 -1.93481
45 Derivative 0.00000 -10.69421 1.42584
46 Derivative 0.00000 27.99546 -1.09364
47 Derivative 0.00000 -14.24883 -0.89113
48 Derivative 0.00000 42.80088 0.99493
49 Derivative 0.00000 -5.06392 1.61682
50 Derivative 0.00000 59.39197 3.17899
51 Derivative 0.00000 -4.29003 2.01691
52 Derivative 0.00000 12.64982 2.10667
53 Derivative 0.00000 1.61990 0.39752
54 Derivative 0.00000 -10.64043 -3.41169
55 Derivative 0.00000 25.80758 -2.32293
56 Derivative 0.00000 13.07163 2.66264
57 Derivative 0.00000 -0.42921 -1.21676
58 Derivative 0.00000 4.56515 4.44019
59 Derivative 0.00000 17.62107 -3.27771
60 Derivative 0.00000 3.21174 3.64854
61 Derivative 0.00000 -18.48848 -2.56429
--------------------------------------------------------------------------------
[color=FF0000][size=6][u][i][b] General interatomic potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
O1 s Bi s Buckingham 775. 0.402 .557E-02 0.00 0.000 12.000
O2 s Bi s Buckingham 728. 0.410 .562E-02 0.00 0.000 12.000
O3 s Bi s Buckingham 0.154E+04 0.352 .496E-02 0.00 0.000 12.000
O1 s Mn s Buckingham 806. 0.352 .531E-02 0.00 0.000 12.000
O2 s Mn s Buckingham 442. 0.410 .206E-02 0.00 0.000 12.000
O3 s Mn s Buckingham 220. 0.486 .342E-02 0.00 0.000 12.000
O s O s Buckingham 0.228E+05 0.149 43.0 0.00 0.000 12.000
Bi c Bi s Spring (c-s) 162. 0.00 0.00 0.00 0.000 0.500
Mn c Mn s Spring (c-s) 25.0 0.00 0.00 0.00 0.000 0.500
O1 c O1 s Spring (c-s) 42.0 0.00 0.00 0.00 0.000 0.500
O2 c O2 s Spring (c-s) 42.0 0.00 0.00 0.00 0.000 0.500
O3 c O3 s Spring (c-s) 42.0 0.00 0.00 0.00 0.000 0.500
--------------------------------------------------------------------------------[/b][/i][/u][/size][/color]
Temperature of configuration = 0.000 K
Pressure of configuration = 0.000 GPa
Fractional coordinates of asymmetric unit :
Temperature of configuration = 0.000 K
Pressure of configuration = 0.000 GPa
Fractional coordinates of asymmetric unit :
--------------------------------------------------------------------------------
No. Atomic x y z Charge Occupancy
Label (Frac) (Frac) (Frac) (e) (Frac)
--------------------------------------------------------------------------------
1 Bi c 0.135000 * 0.037000 0.372000 * 4.5600 1.000000
2 Bi c 0.359000 * 0.100000 * 0.115000 * 4.5600 1.000000
3 Mn c 0.000000 0.000000 * 0.000000 -1.7500 1.000000
4 Mn c 0.254000 * 0.062000 * 0.757000 * -1.7500 1.000000
5 Mn c 0.500000 0.096000 * 0.500000 -1.7500 1.000000
6 O1 c 0.100000 * 0.015000 * 0.838000 * 0.3890 1.000000
7 O1 c 0.400000 * 0.169000 * 0.672000 * 0.3890 1.000000
8 O2 c 0.149000 * 0.405000 * 0.630000 * 0.3890 1.000000
9 O2 c 0.346000 * 0.363000 * 0.415000 * 0.3890 1.000000
10 O3 c 0.365000 * 0.276000 * 0.915000 * 0.3890 1.000000
11 O3 c 0.144000 * 0.257000 * 0.106000 * 0.3890 1.000000
12 Bi s 0.135000 * 0.037000 * 0.372000 * -1.5600 1.000000
13 Bi s 0.359000 * 0.100000 * 0.115000 * -1.5600 1.000000
14 Mn s 0.000000 0.000000 * 0.000000 4.7500 1.000000
15 Mn s 0.254000 * 0.062000 * 0.757000 * 4.7500 1.000000
16 Mn s 0.500000 0.096000 * 0.500000 4.7500 1.000000
17 O1 s 0.100000 * 0.015000 * 0.838000 * -2.3890 1.000000
18 O1 s 0.400000 * 0.169000 * 0.672000 * -2.3890 1.000000
19 O2 s 0.149000 * 0.405000 * 0.630000 * -2.3890 1.000000
20 O2 s 0.346000 * 0.363000 * 0.415000 * -2.3890 1.000000
21 O3 s 0.365000 * 0.276000 * 0.915000 * -2.3890 1.000000
22 O3 s 0.144000 * 0.257000 * 0.106000 * -2.3890 1.000000
--------------------------------------------------------------------------------
Distance calculation :
Cutoff for distances = 3.230000 Angstroms
Symmetry constraints used for fitting
Simultaneous optimisation will be performed during fitting
First derivatives of residuals to be used in fitting
Maximum no. of cycles = 14500
Maximum step size = 1000.0000
Tolerance on parameters = 0.0000100
Tolerance on function = 0.0000100
Tolerance on gradient = 0.0001000
Differencing interval = 0.0001000
Start of fitting :
**** Fit completed successfully ****
Final sum of squares = 664.498610
Final gradient norm = 36.088742
Final values of parameters :
Comparison of initial and final observables :
--------------------------------------------------------------------------------
Observable no. Type Observable Initial Final
--------------------------------------------------------------------------------
1 Derivative 0.00000 -15.20157 -4.31647
2 Derivative 0.00000 -10.58364 0.87771
3 Derivative 0.00000 -1.56342 1.12097
4 Derivative 0.00000 0.23239 -2.15824
5 Derivative 0.00000 -117.41538 -1.00706
6 Derivative 0.00000 41.39983 4.00806
7 Derivative 0.00000 69.91956 5.38276
8 Derivative 0.00000 -123.19919 1.33987
9 Derivative 0.00000 27.10042 -4.99795
10 Derivative 0.00000 -16.41183 -11.85096
11 Derivative 0.00000 2.86075 -6.12705
12 Derivative 0.00000 14.51256 -1.26470
13 Derivative 0.00000 3.02894 3.05365
14 Derivative 0.00000 1.24327 -3.86528
15 Derivative 0.00000 14.14975 -1.80491
16 Derivative 0.00000 -3.38855 1.96933
17 Derivative 0.00000 -13.40581 -0.93899
18 Derivative 0.00000 -9.67021 -0.14866
19 Derivative 0.00000 2.90843 2.60988
20 Derivative 0.00000 8.92338 2.70874
21 Derivative 0.00000 -3.34845 4.63191
22 Derivative 0.00000 12.05740 3.80119
23 Derivative 0.00000 -16.37490 4.53983
24 Derivative 0.00000 -1.47654 -0.36387
25 Derivative 0.00000 3.99793 -5.06338
26 Derivative 0.00000 -1.08842 -3.27497
27 Derivative 0.00000 -0.48367 2.41253
28 Derivative 0.00000 0.25622 0.01114
29 Derivative 0.00000 12.13594 2.95726
30 Derivative 0.00000 11.10255 -3.05706
31 Derivative 0.00000 -8.44821 1.37805
32 Derivative 0.00000 -3.59429 -2.34475
33 Derivative 0.00000 118.97413 -1.23889
34 Derivative 0.00000 -218.67281 0.27426
35 Derivative 0.00000 -23.02887 4.49452
36 Derivative 0.00000 -90.61576 3.90382
37 Derivative 0.00000 148.06703 1.04622
38 Derivative 0.00000 -38.80584 -3.83440
39 Derivative 0.00000 2.33841 -4.49543
40 Derivative 0.00000 -18.05449 -4.08013
41 Derivative 0.00000 -33.66576 -3.93246
42 Derivative 0.00000 2.39154 1.70199
43 Derivative 0.00000 -8.55721 -1.35637
44 Derivative 0.00000 -21.29928 -1.93481
45 Derivative 0.00000 -10.69421 1.42584
46 Derivative 0.00000 27.99546 -1.09364
47 Derivative 0.00000 -14.24883 -0.89113
48 Derivative 0.00000 42.80088 0.99493
49 Derivative 0.00000 -5.06392 1.61682
50 Derivative 0.00000 59.39197 3.17899
51 Derivative 0.00000 -4.29003 2.01691
52 Derivative 0.00000 12.64982 2.10667
53 Derivative 0.00000 1.61990 0.39752
54 Derivative 0.00000 -10.64043 -3.41169
55 Derivative 0.00000 25.80758 -2.32293
56 Derivative 0.00000 13.07163 2.66264
57 Derivative 0.00000 -0.42921 -1.21676
58 Derivative 0.00000 4.56515 4.44019
59 Derivative 0.00000 17.62107 -3.27771
60 Derivative 0.00000 3.21174 3.64854
61 Derivative 0.00000 -18.48848 -2.56429
--------------------------------------------------------------------------------
[color=FF0000][size=6][u][i][b] General interatomic potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
O1 s Bi s Buckingham 775. 0.402 .557E-02 0.00 0.000 12.000
O2 s Bi s Buckingham 728. 0.410 .562E-02 0.00 0.000 12.000
O3 s Bi s Buckingham 0.154E+04 0.352 .496E-02 0.00 0.000 12.000
O1 s Mn s Buckingham 806. 0.352 .531E-02 0.00 0.000 12.000
O2 s Mn s Buckingham 442. 0.410 .206E-02 0.00 0.000 12.000
O3 s Mn s Buckingham 220. 0.486 .342E-02 0.00 0.000 12.000
O s O s Buckingham 0.228E+05 0.149 43.0 0.00 0.000 12.000
Bi c Bi s Spring (c-s) 162. 0.00 0.00 0.00 0.000 0.500
Mn c Mn s Spring (c-s) 25.0 0.00 0.00 0.00 0.000 0.500
O1 c O1 s Spring (c-s) 42.0 0.00 0.00 0.00 0.000 0.500
O2 c O2 s Spring (c-s) 42.0 0.00 0.00 0.00 0.000 0.500
O3 c O3 s Spring (c-s) 42.0 0.00 0.00 0.00 0.000 0.500
--------------------------------------------------------------------------------[/b][/i][/u][/size][/color]
Temperature of configuration = 0.000 K
Pressure of configuration = 0.000 GPa
Fractional coordinates of asymmetric unit :