Hi
How can i dynamically read files names from a list file and execute them from a single shell script.
Please help its urgent
Thanks in Advance (4 Replies)
Hi experts,
I Need to print file names in a certain date range using ls:confused:. Please help me with any sample script. Thanks a lot in advance.
Regards,
Satish (4 Replies)
I want to print between the range two patterns if a particular pattern is present in between the two patterns. I am new to Unix. Any help would be greatly appreciated.
e.g.
Pattern1
Bombay
Calcutta
Delhi
Pattern2
Pattern1
Patna
Madras
Gwalior
Delhi
Pattern2
Pattern1... (2 Replies)
Sun Solaris Unix Question
Haven't been able to find any solution for this situation. Let's just say the file names listed below exist in a directory. I want the find command to find all files in this directory but at the same time I want to eliminate certain file names or files with certain... (2 Replies)
I have a bash file as following:
#!/bin/sh
deal_file(){
printf $1
printf "\t is a file"
echo
}
main(){
for file in `find "$1" `
do
deal_file $file
done
}
main $1
then I run ./t.sh .,get the following results: (1 Reply)
Hi all,
I'm pretty new to Shell scripting and I need some help to split a source text file into multiple files. The source has a row with pattern where the file needs to be split, and the pattern row also contains the file name of the destination for that specific piece. Here is an example:
... (2 Replies)
Hi Guys,
I have the following problem. I have original file (org.txt) that looks like this
module v_1(.....)
//arbitrary number of text lines
endmodule
module v_2(....)
//arbitrary number of text lines
endmodule
module v_3(...)
//arbitrary number of text lines
endmodule
module... (6 Replies)
Data files coming in different names in a file name called process.txt.
1. shipments_yyyymmdd.gz
2 Order_yyyymmdd.gz
3. Invoice_yyyymmdd.gz
4. globalorder_yyyymmdd.gz
The process needs to discard all the below files and only process two of the 4 file names available
... (1 Reply)
In the below, I am trying to lookup $1 and $2 from file1, in a range search using $1 $2 $3 of file2. If the search key from file1 is found in file2, then the word low is printed in the last field of that line in the updated file1. Only the last section of file1 needs to be searched, but I am not... (6 Replies)
Discussion started by: cmccabe
6 Replies
LEARN ABOUT CENTOS
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)