Thanks so much for the script. It works like a charm.
Would you please give me some explanation about this script? How does it works so fast. Since you use unformatted print inside awk, so the bond title and bond distance are not aligned with each other if there are hundreds of bond.
for instance, there are 19 bond titles and 24 distances
All,
I want to run a non-root script as the root user with non-root environment variables with crontab. The non-root user would have environment variables for database access such as Oracle or Sybase. The root user does not have the Oracle or Sybase enviroment variables. I thought you could do... (2 Replies)
Hi I just stumbled on to these forums today, and I relatively new to unix. I am trying to figure out how to find the square root of a number using a shell script. I am using bash and I have searched and searched but cannot figure out square roots. Hopefully someone can point me in the right... (3 Replies)
I am just starting out with bash scripting. I tried a simple script to find the area of a square and it didnt run.
#!/bin/bash
#script to find area of a square based on user input
if
then
echo " Usage -$0 x "
echo " where x is the dimension of the square "
exit 1
n1=$1
... (2 Replies)
Hello,
I'm trying to create a shell script (#!/bin/sh) which should tell me the age of a file in minutes...
I have a process, which delivers me all 15 minutes a new file and I want to have a monitoring script, which sends me an email, if the present file is older than 20 minutes.
To do... (10 Replies)
Hi All,
I have a text file which looks like this:
computer programming
systems engineering
I want to get rid of these square brackets and also the text that is inside these brackets. So that my final text file looks like this:
computer programming
systems engineering
I am using... (3 Replies)
I have a file with say 50 columns, each containing a whole lot of data.
Each column contains data from a separate simulation, but each simulation is related to the data in the last (REFERENCE) column $50
I need to calculate the RMS deviation for each data line, i.e. column 1 relative to... (12 Replies)
Hi All
After downloading ZFS documentation from oracle site, I am able to successfully migrate UFS root FS without zones to ZFS root FS. But in case of UFS root file system with zones , I am successfully able to migrate global zone to zfs root file system but zone are still in UFS root file... (2 Replies)
Hi all, (mainly Neo)...
I keep noticing that the SQRT code I wrote recently for a POSIX shell keeps appearing, (the green colour sticks out like a sore thumb).
So I decided to take a look on Google.
Guess what?
UNIX.COM comes first in Google's listing just from two words, see image... (2 Replies)
Discussion started by: wisecracker
2 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)