I have a text files that consists of blocks of text. Each block of text represents a set of Cartesian coordinates for a molecule. Each block of text starts with a line that has a only a number, which is equal to the total number of atoms in the molecule. After this number is a line with "Frame #" where the # symbol is the number of the frame i.e. 1, 2, 3... This is line are the Cartesian coordinates, one set (x, y, z) per line. There are the same number of Cartesian coordinates as the number of atoms in the molecule.
Here is a sample:
Code:
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 72
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
I would like to be able to remove every other frame (which corresponds to a block of text that starts with number of atoms in the molecule, followed by the "Frame #" followed by the coordinates.
The trick is that not every file has the same number of atoms, so the script has to have a variable such that the user can tell it how many atoms are in the coordinates section and then it should remove every other block of data.
So I am trying to remove Frames 2, 4, 6, 8 and so on.
Thus the above sample would become:
Code:
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
.
.
.
Frame 71
Ir 0.2798 -1.1422 -0.0743
P 1.5833 -2.0636 1.6848
P -1.4955 -0.6824 -1.5761
H -2.5237 0.2149 -1.1727
H -2.2322 -1.8577 -1.8839
H -1.2099 -0.1819 -2.8797
H 2.8810 -2.5379 1.3438
H 0.9977 -3.2312 2.2359
H 1.8739 -1.3017 2.8539
C 1.7345 -0.5673 -1.1991
O 2.6175 -0.1439 -1.8621
Cl 0.2052 -3.5805 -0.9056
H 0.1693 0.2983 0.6159
H -0.9714 -1.5096 0.9427
Also, if possible, I would like also to be able to remove every 3rd frame as well.
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