Hi,
I have a file named "Test_2008_01_21"
The file contains a string "manual" that occurs many times in the file
How can i find the positions of the string "manual" in the file
Ex: if the string " manual " occurs three times in the file. i want to replace the second occurance of string... (6 Replies)
Hi All,
My requisite is to search for the string "0108"(which is the year and has come in the wrong year format) in a particular column say 4th column in a tab delimited file and then replace it with 2008(the correct year format) in the same position where 0108 was found..The issue is the last... (15 Replies)
Hi All,
My requisite is to search for the string "0108"(which is the year and has come in the wrong year format) in a particular column say 4th column in a tab delimited file and then replace it with 2008(the correct year format) in the same position where 0108 was found in the same file..The... (27 Replies)
To trim 3rd field in for all the lines of a file and replace the modified string in that particular field.
For example i have a file called Temp.txt having content
Temp.txt
-----------------
100,234,M1234
400,234,K1734
300,345,T3456
----------------
So the modified file output should... (4 Replies)
Hi,
i call my shell like:
my_shell "my project name"
my script:
#!/bin/bash -vx
projectname=$1
sed s/'PROJECT_NAME ='/'PROJECT_NAME = '$projectname/ <test_config_doxy >temp
cp temp test_config_doxy
the following error occurres:
sed s/'PROJECT_NAME ... (2 Replies)
Hello everyone this is my first post of many to come :)
I am writing a script and in this script at one point i need to replace a character in a particular position in a string for example:
in the string "mystery" i would need to replace the 3rd position to an "r" so the string becomes... (3 Replies)
Hi
I am looking for a particular string in a file.If the string exists, then I want to replace another string with some other text.Once replaced, search for the same text after that character position in the file. :wall:
E.g: Actual File content:
Hello
Name: Nitin Raj
Welcome to Unix... (4 Replies)
I asked this before, but my problem got more complicated. Heres what I am trying to do:
I'm trying to replace a string at a certain location with another string.
Heres the file I'm trying to change:
\E
I want to replace the escape code at the 3rd line, 2nd column with this escape code... (3 Replies)
here is what i want to achieve... consider a file contains below contents. the file size is large about 60mb
cat dump.sql
INSERT INTO `table1` (`id`, `action`, `date`, `descrip`, `lastModified`) VALUES (1,'Change','2011-05-05 00:00:00','Account Updated','2012-02-10... (10 Replies)
Hi,
I have a file with multiple lines(fixed width dat file). I want to search for '02' in the positions 45-46 and if available, in that lines, I need to replace value in position 359 with blank. As I am new to unix, I am not able to figure out how to do this. Can you please help me to achieve... (9 Replies)
Discussion started by: Pradhikshan
9 Replies
LEARN ABOUT MOJAVE
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)