Hi,
I have a challenging task,in which i have to find the duplicate files by its name and size,then i need to take anyone of the file.Then i need to open the file and find for more than one pattern and count of that pattern.
Note:These are the samples of two files,but i can have more... (2 Replies)
Hello,
I am a beginner with perl. I have a perl program to calculate the distance between 5 atoms or more.
i have an array which looks like this:
6.324 32.707 50.379
5.197 32.618 46.826
4.020 36.132 46.259
7.131 38.210 45.919
6.719 38.935 42.270
2.986 39.221 ... (1 Reply)
I have a large numbers of files containing data that look like this:
(ID31:0.01682,(ID-123:0.00000,(ID_24:0.00000,ID&890:0.00000):0.00000):0.00000,ID12876:0.00000);
(ID_24:-0.00052,(ID31:0.01697,(ID-123:-0.00059,ID&890:0.03528):0.00037):0.00027,ID12876:0.03484);
I need to find ":" anywhere... (6 Replies)
Hi everyone,
Please help on this:
I have file1:
<file title="Title 1 and 2">
<report>
<title>Title 1</title>
<number>No. 1234</number>
<address>Address 1</address>
<date>October 07, 2009</date>
<description>Some text</description>
</report>
... (6 Replies)
Hello to all,
I am very new in the shell scripting and I need help. I have data for several individuals in several rows followed by a tag and by 5 values per row, with the name of the individual in the first column, e.g.:
IND1 H1 12 13 12 15 14
IND2 H2 12 12 15 14 14
IND3 H1 12 15... (2 Replies)
I am wanting to search a directory tree and return files that are older than a specified datetime. So far straight forward with find, now I want to sort in date order and format the output.
So far I have this, but is not working and there is a problem with "." in the file and/or path names.
... (2 Replies)
I have to remove sequences from a file based on the distance value. I am attaching the file containing the distances (Distance.xls)
The second file looks something like this:
Sequences.txt
>Sample1 Freq 59
ggatatgatgatgaactggt
>Sample1 Freq 54
ggatatgatgttgaactggt
>Sample1 Freq 44... (2 Replies)
Dear All,
I have 2 files. If field 1, 2, 4 and 5 matches in both file1 and file2, I want to print the whole line of file1 and file2 one after another in my output file.
File1:
sc2/80 20 . A T 86 F=5;U=4
sc2/60 55 . G T ... (1 Reply)
---------- Post updated at 11:48 AM ---------- Previous update was at 11:46 AM ----------
Hello all
I have an awk code that successfully creates separate text files based on the first six letters of the second field. What it doesn't do is preserve the header into each resulting file.
... (6 Replies)
Discussion started by: colecandoo
6 Replies
LEARN ABOUT X11R4
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)