Hi,
Newbie here. Need to convert a txt file to .csv format. There's no character to replace so not sure if I can use sed :confused: . The comma is to be inserted after every certain number of characters in each line...
Help!
Thanks. (4 Replies)
I'm working with a file like:
somestuff
somemorestuff
...
someadditionalstuff
STARTTAG
ENDTAG
someotherstuff
somecoolstuff
...
somefinalstuffI've got some text (either in a file or piped) to put between STARTTAG and ENDTAG. I was thinking something like grepping for the line number of... (2 Replies)
Hi,
I need to mass delete the following string(s) from my files
weight=100,
However the '100' is variable e.g
Current:
----------------
moretext=bar, weight=100, moreinfo=blah
extrastuff=hi, weight=9999, extrainfo=foo
Desired:
------------------
moretext=bar, moreinfo=blah... (2 Replies)
Hi
I am trying to fetch the rows with match string "0000001234"
Input file looks like below:
09 0 XXX 0000001234 Z 1
09 0 XXX 0000001234 Z 1
09 0 XXX 0000001234 Z 1
09 0 XXX 0000001234 Z 1
09 0 XXX 0000001234 Z 1... (6 Replies)
Hi
Can somebody help me with solution for this PLEASE?
I have a flat file and need to insert delimiters at fixed positions in all the lines so that I can easily convert into EXCEL with columns defined as per their width.
For Example
Here is the file
{
kkjhdhal
sdfewss
sdtereetyw... (7 Replies)
I have a line of text for example
aaaa bbbb cccc dddd eeee ffffff
I would need to get the cccc however bbbb could be there or not.
So whether bbbb is in the line or not I need cccc.
I was looking at either awk or sed....and trying to start at c and end until the next space.
Also... (11 Replies)
Hi Guys,
What I am looking at doing is to run a C program in my home directory, but output files in multiple directories BUT not at the same instance.
For e.g.
1st instance:
Run program.c and output results in path /aaa/bbb/ccc/
2nd instance:
Run program.c again and output results... (9 Replies)
Hi,
I am new to unix. I need to insert a variable which contains some lines of text into a text file after fixed number of lines..
Please help me on this..
Thanks in Advance,
Amrutha (3 Replies)
Hi Friends,
I am writing a shell script where it is required to insert a file say file1 into file2 after certain number of fixed lines in file2..
Please help me how this could be done.. Please suggest me any useful links i need to go through to achieve this....
Thanks in advance .. (2 Replies)
Having a huge file in the following format.
2,3,1,,,4
1,2,3,,,,,5,
8,7,3,4,,,,
Output needed is:
2,3,1,0.0,0.0,4
1,2,3,0.0,0.0,0.0,0.0,5,
8,7,3,4,0.0,0.0,0.0,
I have tried reading the file each line, using AWK to parse to find out ",," and then insert 0.0 . It works but very slow. Need... (8 Replies)
Discussion started by: wincrazy
8 Replies
LEARN ABOUT DEBIAN
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)