It does exactly that when I use m=3. This should work on your platform, does it not?
I don't know if I am doing something wrong, but it doesn't work on my end.
Any suggestions to try and log what is going wrong?
---------- Post updated at 07:57 AM ---------- Previous update was at 07:54 AM ----------
Would it be possible to modify any of the suggestions so far such that frames 2,3,5,6,8,9,11,12, etc would be removed and the output file would have only frames 1,4,7,10,13,16,19,...etc?
This would remove 2 frames at a time instead of one.
Many many thanks to all of you for your help with this.
...
Would it be possible to modify any of the suggestions so far such that frames 2,3,5,6,8,9,11,12, etc would be removed and the output file would have only frames 1,4,7,10,13,16,19,...etc?
...
You could pass a comma-delimited list of frame numbers that should not be displayed. Frame numbers not in the list would be displayed by default.
Code:
$
$
$ cat -n frames1.pl
1 #!perl -w
2 print "Enter number of atoms: ";
3 chomp($x = <STDIN>);
4 print "Enter comma-delimited list of frame nos. that should be removed: ";
5 chomp($y = <STDIN>);
6 @noshow = split(",", $y); # store non-displaying frames in array @noshow
7 $file = "frames";
8 open (F, "frames") or die "Can't open $file: $!";
9 while (<F>) { # iterate through the records
10 chomp; # chomp newline
11 if (/^\d+$/) { # if the number is here all by itself
12 $atoms = $_; # then it is the number of atoms
13 $iter = 1; # initialize the iterator
14 $show = 0; # don't show/print the records just yet
15 } elsif (/^Frame (\d+)$/) { # if this line has the Frame number
16 if (grep(/^$1$/,@noshow) == 0) { # that should be displayed
17 print $atoms,"\n"; # then print the number of atoms
18 print $_,"\n"; # and print the current line
19 $show = 1; # and set the flag so that the block could be printed
20 }
21 } elsif ($show and $iter <= $x) { # if flag is set and we haven't reached the upper limit
22 print $_,"\n"; # then keep printing the record
23 $iter++; # and incrementing the iterator
24 }
25 }
26 close (F) or die "Can't close $file: $!"; # clean up after ourselves
$
$ perl frames1.pl
Enter number of atoms: 14
Enter comma-delimited list of frame nos. that should be removed: 2,3,5
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 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 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
$
$
tyler_durden
---------- Post updated at 11:46 AM ---------- Previous update was at 11:13 AM ----------
In the script posted earlier, it might be a tad cumbersome to input a comma-delimited list of all frame numbers that should not be displayed.
If "S" means "Show" and "NS" means "(Do) Not Show", then you could input the smallest non-repeating display pattern to the script. And the script can keep on implementing the pattern for all the frames.
For example, if the input pattern is "S,NS,NS", then it means:
Code:
(1) Show block 1.
(2) Do not show block 2.
(3) Do not show block 3.
(4) Repeat the above pattern (i.e. "S,NS,NS") for each block of 3 frames that follows.
You could come up with more complex patterns for varying block counts.
For example, an input pattern of "S,NS,NS,NS,S" means -
Code:
(1) Show block 1.
(2) Do not show block 2.
(3) Do not show block 3.
(4) Do not show block 4.
(5) Show block 5.
------
(6) Show block 6.
(7) Do not show block 7.
(8) Do not show block 8.
(9) Do not show block 9.
(10) Show block 10.
------
and so on...
The boundary condition - "S" means "show all blocks" and "NS" means "do not show any block".
Here's the code -
Code:
$
$
$ cat -n frames2.pl
1 #!perl -w
2 print "Enter number of atoms: ";
3 chomp($x = <STDIN>);
4 print "Enter comma-delimited display pattern: ";
5 chomp($y = <STDIN>);
6 @action = split(",", $y); # store the "show/noshow" action in an array
7 @acopy = @action; # copy the array because we'll modify the original
8 $file = "frames";
9 open (F, "frames") or die "Can't open $file: $!";
10 while (<F>) { # iterate through the records
11 chomp; # chomp newline
12 if (/^\d+$/) { # if the number is here all by itself
13 $atoms = $_; # then it is the number of atoms
14 $iter = 1; # initialize the iterator
15 $show = 0; # don't show/print the records just yet
16 } elsif (/^Frame (\d+)$/) { # if this line has the Frame number
17 $act = shift @action; # then pick up an element from array @action
18 if ($act eq "S") { # if this action is "Show"
19 print $atoms,"\n"; # then print the number of atoms
20 print $_,"\n"; # and print the current line
21 $show = 1; # and set the flag so that the block could be printed
22 }
23 if ($#action == -1) { # if the original array @action is empty
24 @action = @acopy; # then replenish it
25 }
26 } elsif ($show and $iter <= $x) { # if flag is set and we haven't reached the upper limit
27 print $_,"\n"; # then keep printing the record
28 $iter++; # and incrementing the iterator
29 }
30 }
31 close (F) or die "Can't close $file: $!"; # clean up after ourselves
$
$
$ perl frames2.pl
Enter number of atoms: 14
Enter comma-delimited display pattern: S,NS,NS
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 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
$
$
$ perl frames2.pl
Enter number of atoms: 14
Enter comma-delimited display pattern: S,NS
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
$
$
$ perl frames2.pl
Enter number of atoms: 14
Enter comma-delimited display pattern: NS
$
$
$
$
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