but I wonder why part.dat is also created knowing that the k variable starts from 1
[code]
set k = 1
Actually it doesn't, as you have to use
The way you wrote it $k is empty on the first pass, because "set" is not able to create variables and even if it were (like typeset), the blanks around the equal sign would prevent it from doing so.
Hi All,
I have a folder name as postscript folder and it contains the following postscript files.
package1.ps
package2.ps
package3.ps
when i am renaming all the ps files to xps files by using the following command
mv /postscript/*.ps /postscript/*.xps
Then i am getting the... (4 Replies)
Guys, i need to replace a particular pattern in lots of files in a folder with another pattern . Is there any command line script I can use to do the functionality.
Eg: aalex > ls
green_1234_colour.max
red_1234_pen.max
yellow1234flower.max
Need to replace the 1234 in the file name with 9876... (4 Replies)
Hi ,
Need help to rename the files in a folder. The .xml needs to be removed from the middle and appended to the end as in the example shown .
Example From:
TestMessage.xml2010-10-19_20_21_08
TestMessage.xml2010-10-20_20_21_09
TestMessage.xml2010-10-21_20_21_08... (4 Replies)
Hi All
I have a folder that contains hundreds of file with a names
3.msa
4.msa
21.msa
6.msa
345.msa
456.msa
98.msa
...
...
...
I need rename each of this file by adding "core_" in the begiining of each file such as
core_3.msa
core_4.msa
core_21.msa (4 Replies)
Hi All,
I am trying to change the XML filename in a folder to the rootelement in the XML file.
Example: TestMsg2010-10-19_20_20_54.xml
<?xml version="1.0" encoding="utf-8" ?>
<R1Msg TimeStamp="2010-10-19T08:49:08.000000Z>
<TestRec>
<ID>1000</ID>
</TestRec>
</R1Msg>
Wanted to extract the... (8 Replies)
Hello,
I want to rename more than 100 files. These files have "?" in there existing file name but I want to rename files to there first part before "?" token. I have tried using for loop but it isn't working so help following is the sample filename and for loop that am trying to use:
example of... (3 Replies)
Hi, Hope someone can help... I'm pretty much new to unix and can only do basic commands.
I have an issue where by every day I need to schedule a job to look in a folder with a name format of .IP. will be different each day (when the day is over the folder extension changes), and rename any... (5 Replies)
Hi,
I have 1000 *.txt files in a folder and I would like to rename them data1.txt through data1000.txt. The order does not matter or the names of the initial input files. How would I go about doing that? Thanks! (1 Reply)
hello
does someone want to help me for this one ?
i want to rename files & a folder according to the similarities in filenames
for example :
the file with the good name
cglogo tougl1953 dgmel bogd 01 -- ttgductoog ggdté gollogtd.ext1the others files needed to be renamed
cglogo... (5 Replies)
Hi Team,
I'm new to Unix shell scripting .
I've the following requirement
A folder contains the list of files with the following format
ab.name.11.first
ab.name.12.second
ab.name.13.third
----------
I have to rename the above file to like below
... (6 Replies)
Discussion started by: smile689
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)