$
$
$ # show the content of the input data file "f1"
$ cat f1
14
Frame 1
Ir 0.4482 -1.2980 -0.2902
P 1.8759 -2.1654 1.4038
P -1.2305 -0.8418 -1.9134
H -2.5605 -0.7775 -1.4067
H -1.3820 -1.8515 -2.9058
H -1.1987 0.3321 -2.7223
H 2.5359 -3.3920 1.1065
H 1.2161 -2.5072 2.6182
H 2.9669 -1.3899 1.8960
C 1.3685 0.2571 -0.5341
O 1.9671 1.2795 -0.7004
Cl -0.8142 -3.4101 0.0318
H -0.8380 -0.5636 2.1141
H -1.0869 -0.4380 2.8141
14
Frame 2
Ir 0.4490 -1.2978 -0.2903
P 1.8738 -2.1613 1.4076
P -1.2367 -0.8359 -1.9047
H -2.5634 -0.7722 -1.3897
H -1.3955 -1.8409 -2.9008
H -1.2083 0.3415 -2.7087
H 2.5186 -3.3989 1.1226
H 1.2155 -2.4815 2.6289
H 2.9753 -1.3923 1.8863
C 1.3731 0.2542 -0.5394
O 1.9771 1.2723 -0.7122
Cl -0.8091 -3.4129 0.0288
H -0.9491 -0.6267 2.0929
H -1.2309 -0.4996 2.7795
14
Frame 3
Ir 0.2799 -1.1423 -0.0744
P 1.5830 -2.0634 1.6851
P -1.4956 -0.6824 -1.5757
H -2.5240 0.2145 -1.1716
H -2.2321 -1.8577 -1.8841
H -1.2106 -0.1808 -2.8791
H 2.8807 -2.5381 1.3446
H 0.9971 -3.2308 2.2364
H 1.8734 -1.3013 2.8541
C 1.7346 -0.5673 -1.1992
O 2.6174 -0.1436 -1.8621
Cl 0.2051 -3.5805 -0.9057
H 0.1695 0.2982 0.6158
H -0.9713 -1.5095 0.9427
14
Frame 4
Ir 0.1111 -1.1111 -0.1111
P 1.2222 -2.2222 1.2222
P -1.3333 -0.3333 -1.3333
H -2.4444 0.4444 -1.4444
H -2.5555 -1.5555 -1.5555
H -1.6666 -0.6666 -2.6666
H 2.7777 -2.7777 1.7777
H 0.8888 -3.8888 2.8888
H 1.9999 -1.9999 2.9999
C 1.1010 -0.1010 -1.1010
O 2.1111 -0.1111 -1.1111
Cl 0.1212 -3.1212 -0.1212
H 0.1313 0.1313 0.1313
H -0.1414 -1.1414 0.1414
14
Frame 5
Ir 0.1515 -1.1515 -0.1515
P 1.1616 -2.1616 1.1616
P -1.1717 -0.1717 -1.1717
H -2.1818 0.1818 -1.1818
H -2.1919 -1.1919 -1.1919
H -1.2020 -0.2020 -2.2020
H 2.2121 -2.2121 1.2121
H 0.2222 -3.2222 2.2222
H 1.2323 -1.2323 2.2323
C 1.2424 -0.2424 -1.2424
O 2.2525 -0.2525 -1.2525
Cl 0.2626 -3.2626 -0.2626
H 0.2727 0.2727 0.2727
H -0.2828 -1.2828 0.2828
14
Frame 6
Ir 0.2929 -1.2929 -0.2929
P 1.3030 -2.3030 1.3030
P -1.3131 -0.3131 -1.3131
H -2.3232 0.3232 -1.3232
H -2.3333 -1.3333 -1.3333
H -1.3434 -0.3434 -2.3434
H 2.3535 -2.3535 1.3535
H 0.3636 -3.3636 2.3636
H 1.3737 -1.3737 2.3737
C 1.3838 -0.3838 -1.3838
O 2.3939 -0.3939 -1.3939
Cl 0.4040 -3.4040 -0.4040
H 0.4141 0.4141 0.4141
H -0.4242 -1.4242 0.4242
$
$
$ # show the content of the Perl program "f1.pl"
$
$ cat -n f1.pl
1 #!perl -w
2 print "Enter number of atoms: ";
3 chomp($x = <STDIN>);
4 print "Enter <n> if every nth frame is to be removed: ";
5 chomp($y = <STDIN>);
6 $file = "f1";
7 open (F, "f1") or die "Can't open $file: $!";
8 while (<F>) { # iterate through the records
9 chomp; # chomp newline
10 if (/^\d+$/) { # if the number is here all by itself
11 $atoms = $_; # then it is the number of atoms
12 $iter = 1; # initialize the iterator
13 $show = 0; # don't show/print the records just yet
14 } elsif (/^Frame (\d+)$/ and $1%$y != 0) { # if the frame number is not a multiple of <n>
15 print $atoms,"\n"; # then print the number of atoms
16 print $_,"\n"; # and print the current line
17 $show = 1; # and set the flag so that the block could be printed
18 } elsif ($show and $iter <= $x) { # if flag is set and we haven't reached the upper limit
19 print $_,"\n"; # then keep printing the record
20 $iter++; # and incrementing the iterator
21 }
22 }
23 close (F) or die "Can't close $file: $!"; # clean up after ourselves
$
$
$ # test the Perl program
$
$ perl f1.pl
Enter number of atoms: 14
Enter <n> if every nth frame is to be removed: 2
14
Frame 1
Ir 0.4482 -1.2980 -0.2902
P 1.8759 -2.1654 1.4038
P -1.2305 -0.8418 -1.9134
H -2.5605 -0.7775 -1.4067
H -1.3820 -1.8515 -2.9058
H -1.1987 0.3321 -2.7223
H 2.5359 -3.3920 1.1065
H 1.2161 -2.5072 2.6182
H 2.9669 -1.3899 1.8960
C 1.3685 0.2571 -0.5341
O 1.9671 1.2795 -0.7004
Cl -0.8142 -3.4101 0.0318
H -0.8380 -0.5636 2.1141
H -1.0869 -0.4380 2.8141
14
Frame 3
Ir 0.2799 -1.1423 -0.0744
P 1.5830 -2.0634 1.6851
P -1.4956 -0.6824 -1.5757
H -2.5240 0.2145 -1.1716
H -2.2321 -1.8577 -1.8841
H -1.2106 -0.1808 -2.8791
H 2.8807 -2.5381 1.3446
H 0.9971 -3.2308 2.2364
H 1.8734 -1.3013 2.8541
C 1.7346 -0.5673 -1.1992
O 2.6174 -0.1436 -1.8621
Cl 0.2051 -3.5805 -0.9057
H 0.1695 0.2982 0.6158
H -0.9713 -1.5095 0.9427
14
Frame 5
Ir 0.1515 -1.1515 -0.1515
P 1.1616 -2.1616 1.1616
P -1.1717 -0.1717 -1.1717
H -2.1818 0.1818 -1.1818
H -2.1919 -1.1919 -1.1919
H -1.2020 -0.2020 -2.2020
H 2.2121 -2.2121 1.2121
H 0.2222 -3.2222 2.2222
H 1.2323 -1.2323 2.2323
C 1.2424 -0.2424 -1.2424
O 2.2525 -0.2525 -1.2525
Cl 0.2626 -3.2626 -0.2626
H 0.2727 0.2727 0.2727
H -0.2828 -1.2828 0.2828
$
$
$ # once more
$
$ perl f1.pl
Enter number of atoms: 14
Enter <n> if every nth frame is to be removed: 3
14
Frame 1
Ir 0.4482 -1.2980 -0.2902
P 1.8759 -2.1654 1.4038
P -1.2305 -0.8418 -1.9134
H -2.5605 -0.7775 -1.4067
H -1.3820 -1.8515 -2.9058
H -1.1987 0.3321 -2.7223
H 2.5359 -3.3920 1.1065
H 1.2161 -2.5072 2.6182
H 2.9669 -1.3899 1.8960
C 1.3685 0.2571 -0.5341
O 1.9671 1.2795 -0.7004
Cl -0.8142 -3.4101 0.0318
H -0.8380 -0.5636 2.1141
H -1.0869 -0.4380 2.8141
14
Frame 2
Ir 0.4490 -1.2978 -0.2903
P 1.8738 -2.1613 1.4076
P -1.2367 -0.8359 -1.9047
H -2.5634 -0.7722 -1.3897
H -1.3955 -1.8409 -2.9008
H -1.2083 0.3415 -2.7087
H 2.5186 -3.3989 1.1226
H 1.2155 -2.4815 2.6289
H 2.9753 -1.3923 1.8863
C 1.3731 0.2542 -0.5394
O 1.9771 1.2723 -0.7122
Cl -0.8091 -3.4129 0.0288
H -0.9491 -0.6267 2.0929
H -1.2309 -0.4996 2.7795
14
Frame 4
Ir 0.1111 -1.1111 -0.1111
P 1.2222 -2.2222 1.2222
P -1.3333 -0.3333 -1.3333
H -2.4444 0.4444 -1.4444
H -2.5555 -1.5555 -1.5555
H -1.6666 -0.6666 -2.6666
H 2.7777 -2.7777 1.7777
H 0.8888 -3.8888 2.8888
H 1.9999 -1.9999 2.9999
C 1.1010 -0.1010 -1.1010
O 2.1111 -0.1111 -1.1111
Cl 0.1212 -3.1212 -0.1212
H 0.1313 0.1313 0.1313
H -0.1414 -1.1414 0.1414
14
Frame 5
Ir 0.1515 -1.1515 -0.1515
P 1.1616 -2.1616 1.1616
P -1.1717 -0.1717 -1.1717
H -2.1818 0.1818 -1.1818
H -2.1919 -1.1919 -1.1919
H -1.2020 -0.2020 -2.2020
H 2.2121 -2.2121 1.2121
H 0.2222 -3.2222 2.2222
H 1.2323 -1.2323 2.2323
C 1.2424 -0.2424 -1.2424
O 2.2525 -0.2525 -1.2525
Cl 0.2626 -3.2626 -0.2626
H 0.2727 0.2727 0.2727
H -0.2828 -1.2828 0.2828
$
$
$
hi all,
i wrote a script to mail myself using pine (modified) to keep remind of b'days.
#!/bin/bash
grep "`date +%D |awk -F/ '{print $2+1, $1+0}'`" dataFile >/home/username/mailme
if test -s /home/username/mailme
then
pine -I '^X,y' -subject "Birthday Remainder" username... (4 Replies)
hi!
i m tryin to write a program that will perform a specific tasks after fixed interval of time.say every 1 min.
i jus donno how to go abt it.. which functions to use and so on...
i wud like to add that i am dont want to use crontab over here.
ny lead is appreciated.
thanx. (2 Replies)
I want to check process status at regular interval of time ...
so i ha wirtten this BUT its not working when i placed this peace of code in .sh ..
please help me out
#!/bin/sh
w = ps -ef|grep processname | wc - l
echo $w
if ; then
Banner "Proceesname Problem"
else
Banner " Running... (5 Replies)
I have a text file that contains numbers (listed from the smallest to the largest).
For ex.
34
817
1145
1645
1759
1761
3368
3529
4311
4681
5187
5193
5199
5417
5682
.
. (5 Replies)
I need a perl substitution to remove only the comment in the line . That line may have '#' with in double quotes .I used the following ,
s/(^.*\".+?#.+?\".+?)(#.*)/$1/g
It works for ,
print " not a comment # not a comment " . "not a comment # not a comment" ; # It is a comment
... (3 Replies)
I'm having a couple of issues. I'm trying to edit a nagios config and remove a host definition if a certain "host_name" is found. My thought is I would find host definition block containing the host_name I'm looking for and output the line numbers for the first and last lines. Using set, I will... (9 Replies)
Hello,
Although I have found similar questions, I could not find advice that
could help with our problem.
The issue:
We have several hundreds text files containing repeated blocks of text
(I guess back at the time they were prepared like that to optmize
printing).
The block of texts... (13 Replies)
Hi,
I need your expertise in selecting files from a folder.
I have files named with convention: filename.i.j
where j is an interger from 1 to 16, for each i which is an integer from 1 to 2000.
I would like to select the files with i in regular interval of 50 like
filename.1.j,... (2 Replies)
I had a string in perl script as below.
Tue Augáá7 03:54:12 2012
Now I need to replace the special character with space.
After removing the special chaacters
Tue Aug 7 03:54:12 2012
Could anyone please help me here for writing the regular expression?
Thanks in advance..
Regards,
GS (1 Reply)
I need to write a script which can send files via sftp communication continously for half an hour or any given duration of time. I have already written a batch file to send multiple file via SFTP.
but I need to know how can we set a duration of half an hour through shell script. Can we use sleep... (2 Replies)
11-02-2010