您所在位置：主题：脚本语言处理文件求助
tiger11212
[专家分：0] 发布于 2009-08-17 19:25:00
Hi, everyone!
我是一个新手.我有一个文本文件需要处理，格式如下:
9
STEP: 1
O 2.997698 0.657515 5.705156
O 7.648357 2.016885 4.157144
O 5.353186 4.312977 2.996694
H 2.437575 0.801248 6.493850
H 2.438063 0.205649 4.977124
H 8.561802 1.698343 4.015077
H 7.701950 2.974175 4.414931
H 6.151766 4.605122 3.496463
H 4.905160 5.144835 2.666462
9
STEP: 2
O 2.998070 0.657184 5.705003
O 7.648308 2.016865 4.156881
O 4.235698 1.236548 2.356464
H 10.077325 6.701806 10.337846
H 9.102703 6.049980 11.385760
H 6.843356 4.687864 5.714633
H 8.132155 5.155059 4.905710
H 1.102669 4.447547 10.074528
H -0.329879 4.543191 10.860287
9
STEP: 3
O 2.998441 0.656845 5.704844
O 7.648256 2.016843 4.156617
O 5.353609 4.313509 2.996365
H 6.574531 8.780670 4.719093
H 10.078395 6.702674 10.337645
H 9.101932 6.049531 11.386651
H 6.843652 4.688109 5.714163
H 8.131308 5.156092 4.904513
H 1.103577 4.447183 10.073753
9
STEP: 4
O 2.998811 0.656501 5.704679
O 7.648203 2.016819 4.156352
O 5.353821 4.313774 2.996202
H 10.079432 6.703487 10.337454
H 9.101175 6.049083 11.387511
H 6.843941 4.688343 5.713701
H 8.130503 5.157150 4.903301
H 1.104461 4.446804 10.073007
H -0.332405 4.543696 10.861344
9
STEP: 5
O 2.999179 0.656149 5.704507
O 7.648147 2.016793 4.156086
O 5.354033 4.314039 2.996039
H 10.080435 6.704243 10.337272
H 9.100436 6.048636 11.388340
H 6.844221 4.688566 5.713249
H 8.129741 5.158234 4.902074
H 1.105321 4.446408 10.072295
H -0.333491 4.543930 10.861879
.
.
.
但我希望处理为下面的格式：（两个H原子价到前面O下面，成为水分子的构型，总共三个水分子，当然下面还有未写完，为了方便看）
9
STEP: 1
O 2.997698 0.657515 5.705156
H 2.437575 0.801248 6.493850
H 2.438063 0.205649 4.977124
O 7.648357 2.016885 4.157144
H 8.561802 1.698343 4.015077
H 7.701950 2.974175 4.414931
O 5.353186 4.312977 2.996694
H 6.151766 4.605122 3.496463
H 4.905160 5.144835 2.666462
9
STEP: 2
O 2.998070 0.657184 5.705003
H 10.077325 6.701806 10.337846
H 9.102703 6.049980 11.385760
O 7.648308 2.016865 4.156881
H 6.843356 4.687864 5.714633
H 8.132155 5.155059 4.905710
O 4.235698 1.236548 2.356464
H 1.102669 4.447547 10.074528
H -0.329879 4.543191 10.860287
9
STEP: 3
O 2.998441 0.656845 5.704844
H 6.574531 8.780670 4.719093
H 10.078395 6.702674 10.337645
O 7.648256 2.016843 4.156617
H 9.101932 6.049531 11.386651
H 6.843652 4.688109 5.714163
O 5.353609 4.313509 2.996365
H 8.131308 5.156092 4.904513
H 1.103577 4.447183 10.073753
9
STEP: 4
O 2.998811 0.656501 5.704679
H 10.079432 6.703487 10.337454
H 9.101175 6.049083 11.387511
O 7.648203 2.016819 4.156352
H 6.843941 4.688343 5.713701
H 8.130503 5.157150 4.903301
O 5.353821 4.313774 2.996202
H 1.104461 4.446804 10.073007
H -0.332405 4.543696 10.861344
9
STEP: 5
O 2.999179 0.656149 5.704507
H 10.080435 6.704243 10.337272
H 9.100436 6.048636 11.388340
O 7.648147 2.016793 4.156086
H 6.844221 4.688566 5.713249
H 8.129741 5.158234 4.902074
O 5.354033 4.314039 2.996039
H 1.105321 4.446408 10.072295
H -0.333491 4.543930 10.861879
.
.
.
有高手愿意解答吗，谢谢！
Best
Yongping Zeng
我是一个新手.我有一个文本文件需要处理，格式如下:
9
STEP: 1
O 2.997698 0.657515 5.705156
O 7.648357 2.016885 4.157144
O 5.353186 4.312977 2.996694
H 2.437575 0.801248 6.493850
H 2.438063 0.205649 4.977124
H 8.561802 1.698343 4.015077
H 7.701950 2.974175 4.414931
H 6.151766 4.605122 3.496463
H 4.905160 5.144835 2.666462
9
STEP: 2
O 2.998070 0.657184 5.705003
O 7.648308 2.016865 4.156881
O 4.235698 1.236548 2.356464
H 10.077325 6.701806 10.337846
H 9.102703 6.049980 11.385760
H 6.843356 4.687864 5.714633
H 8.132155 5.155059 4.905710
H 1.102669 4.447547 10.074528
H -0.329879 4.543191 10.860287
9
STEP: 3
O 2.998441 0.656845 5.704844
O 7.648256 2.016843 4.156617
O 5.353609 4.313509 2.996365
H 6.574531 8.780670 4.719093
H 10.078395 6.702674 10.337645
H 9.101932 6.049531 11.386651
H 6.843652 4.688109 5.714163
H 8.131308 5.156092 4.904513
H 1.103577 4.447183 10.073753
9
STEP: 4
O 2.998811 0.656501 5.704679
O 7.648203 2.016819 4.156352
O 5.353821 4.313774 2.996202
H 10.079432 6.703487 10.337454
H 9.101175 6.049083 11.387511
H 6.843941 4.688343 5.713701
H 8.130503 5.157150 4.903301
H 1.104461 4.446804 10.073007
H -0.332405 4.543696 10.861344
9
STEP: 5
O 2.999179 0.656149 5.704507
O 7.648147 2.016793 4.156086
O 5.354033 4.314039 2.996039
H 10.080435 6.704243 10.337272
H 9.100436 6.048636 11.388340
H 6.844221 4.688566 5.713249
H 8.129741 5.158234 4.902074
H 1.105321 4.446408 10.072295
H -0.333491 4.543930 10.861879
.
.
.
但我希望处理为下面的格式：（两个H原子价到前面O下面，成为水分子的构型，总共三个水分子，当然下面还有未写完，为了方便看）
9
STEP: 1
O 2.997698 0.657515 5.705156
H 2.437575 0.801248 6.493850
H 2.438063 0.205649 4.977124
O 7.648357 2.016885 4.157144
H 8.561802 1.698343 4.015077
H 7.701950 2.974175 4.414931
O 5.353186 4.312977 2.996694
H 6.151766 4.605122 3.496463
H 4.905160 5.144835 2.666462
9
STEP: 2
O 2.998070 0.657184 5.705003
H 10.077325 6.701806 10.337846
H 9.102703 6.049980 11.385760
O 7.648308 2.016865 4.156881
H 6.843356 4.687864 5.714633
H 8.132155 5.155059 4.905710
O 4.235698 1.236548 2.356464
H 1.102669 4.447547 10.074528
H -0.329879 4.543191 10.860287
9
STEP: 3
O 2.998441 0.656845 5.704844
H 6.574531 8.780670 4.719093
H 10.078395 6.702674 10.337645
O 7.648256 2.016843 4.156617
H 9.101932 6.049531 11.386651
H 6.843652 4.688109 5.714163
O 5.353609 4.313509 2.996365
H 8.131308 5.156092 4.904513
H 1.103577 4.447183 10.073753
9
STEP: 4
O 2.998811 0.656501 5.704679
H 10.079432 6.703487 10.337454
H 9.101175 6.049083 11.387511
O 7.648203 2.016819 4.156352
H 6.843941 4.688343 5.713701
H 8.130503 5.157150 4.903301
O 5.353821 4.313774 2.996202
H 1.104461 4.446804 10.073007
H -0.332405 4.543696 10.861344
9
STEP: 5
O 2.999179 0.656149 5.704507
H 10.080435 6.704243 10.337272
H 9.100436 6.048636 11.388340
O 7.648147 2.016793 4.156086
H 6.844221 4.688566 5.713249
H 8.129741 5.158234 4.902074
O 5.354033 4.314039 2.996039
H 1.105321 4.446408 10.072295
H -0.333491 4.543930 10.861879
.
.
.
有高手愿意解答吗，谢谢！
Best
Yongping Zeng