As you can see in the second column, some numbers are missing. I want to fill those missing places with 0's in all dat files. I am using Linux. This is what I expect:
I need to edit a list of numbers on the following form:
1 1.0
2 1.4
5 2.1
7 1.9
I want:
1 1.0
2 1.4
3 0.0
4 0.0
5 2.1
6 0.0
7 1.9
(i want to add the missing number in column 1 together with 0.0 in column 2).
I guess it is rather trivial but i didn't even manage to read column... (5 Replies)
It can't be that hard, but I just can't figure it out:
I have file like:
File Sub-brick M_1 S_1 M_2 S_2 M_4 S_4 ...
xxx 1 214 731 228 621 132 578 ...
and would like to get 0 0 where M_3 S_3 is missing
xxx 1 214 731 228 621 0 0 132 578 ...
I wrote following script, but can't figure out... (3 Replies)
Hi All,
I have 100 .txt files which look like this:
3
4
5
6
7
Now, some files have some numbers missing in them and they look like this:
4
5
6 (6 Replies)
Hi,
I have a parametrized memory mem.
I want to fill this memory with random numbers with respect to the data_width.
can anyone help me on this.. (3 Replies)
hello everyone,
I have a task to input missing data into a file. example of my data below:
Wed Feb 01 09:00:02 EST 2012,,,0.4,0.3,,0.3,,0.3,,0.5,,0.3,,,0.4,0.3,
Wed Feb 01 09:00:11 EST 2012,,,,,,,0.2,,,,,,,,,,
Wed Feb 01 09:00:22 EST... (23 Replies)
Hello to all,
I have show below a file separated by commas. In first column has numbers where the last number is 13.
1,4
2,6
3,7
5,2
6,5
7,5
8,65
9,10
11,78
13,2
What I want to know is which numbers are missing from 1 to 13 (in this case 13 is last number in column 1). My real... (17 Replies)
Hello,
I have two files of same structure except some rows are missing randomly in each file. How do I fill the missing rows to have the exact ID column (S01 ~ S96) and rest columns filled with "0" with awk? The purpose of this step is to join the two files side by side. The closest thread is... (17 Replies)
I have a time series data like this
40754,35.6931,51.3092,201610160700,21.0
40754,35.6931,51.3092,201610160800,23.0
40754,35.6931,51.3092,201610160900,24.0
40754,35.6931,51.3092,201610161000,24.0
40754,35.6931,51.3092,201610161300,25.0
40754,35.6931,51.3092,201610161400,23.0... (6 Replies)
Hi,
I have a data sample as shown below. I want to fill in the left column so that the line will be continuous. For example, between 1 and 5 should be 2,3,4. And corresponding values in the right column will be 0. Thus the expected data should look like that:
1 1
1 10
1 2
1 3
1 5
1 6
2 0... (6 Replies)
Discussion started by: theanh0508
6 Replies
LEARN ABOUT LINUX
geom
geom(1)geom(1)NAME
geom - analyzes a molecular geometry input in Cartesian coordinates.
DESCRIPTION
The program geom reads a set of Cartesian coordinates and determines from them the bond distances (Bohr and angstrom), bond angles, tor-
sional angles, out-of-plane angles (optional), moments of inertia, and rotational constants.
FILES REQUIRED
input.dat - Input file
and one of the following:
geom.dat - geometry file
file11.dat - PSI-format geometry/gradient file
FILES GENERATED
geom.out - file containing the analysis
INPUT OPTIONS
The geom program has the following options:
-h Print help information (these options).
-aces [filename]
Read the input in an ACES output format, with each line consisting of atomic symbol, atomic number, and Cartesian coordinates (in
Bohr). The optional argument is the name of the geometry input file, which defaults to geom.dat.
-qchem [filename]
Read the input in an QCHEM output format, with each line consisting of the atom number, the atomic symbol, and Cartesian coordinates
(in Angstroms). The optional argument is the name of the geometry input file, which defaults to geom.dat.
-xyz [filename]
Read the input in an XYZ output format. The first line contains the number of atoms and the second line is a comment line. Subse-
quent lines each contain the atomic symbol and Cartesian X Y and Z coordinates (in Angstroms). The optional argument is the name of
the geometry input file, which defaults to geom.dat.
-oop Print out-of-plane angles, where the angle a-b-c-d is defined as the angle formed by the vector a-d and the plane defined by atoms
b, c, and d.
DO_OOP = boolean
Same as command-line switch -oop described above.
ISOTOPES = matrix of reals/strings
Used to specify masses to be used in the calculation of the center of mass and rotational constants. One array is provided for each
isotopomer to be calculated. The arrays can mix floating point numbers with strings which designate isotopes. If this array is not
given and file11.dat is present, then the masses will be obtained by converting the atomic numbers in file11. If masses are not
given by ISOTOPES or by file11, then no mass-related quantities will be calculated.
-g [filename]
Read Cartesian coordinates from a file other than file11.dat. If a filename is not given, the default is geom.dat. The alternative
file is assumed to be in a format similar to that of PSI's geom.dat. Since such files do not contain atomic numbers, the moments of
inertia and rotational constants are not calculated if this option is used.
READ_GEOM = boolean
This option in input.dat tells geom to read the geometry from geom.dat in the PSI geom.dat format.
-a Print parameters for all pair distances.
PRINT_ALL_DIST = boolean
Same as -a flag described above.
-d distance
Only print parameters involving pairs of atoms which are less than distance bohr apart (default value is 4.0 bohr).
PRINT_DISTANCE = value
Same as -d flag described above.
-angstrom
The input coordinates are in angstroms, not bohr.
ANGSTROM = boolean
If TRUE, the input coordinates are in angstroms instead of bohr. The default is FALSE.
The following example is for calculating the geometrical information for water with several different isotopes. The geometry is
read from geom.dat rather than from file11.dat.
geom: (
read_geom = true
isotopes = (
(O H H)
(O D D)
(O18 1.007825 1.007825)
) )
5 June, 1998 geom(1)