12-05-2012
Well, the way they're sorted, they don't really sort numerically. No sort command I can think of is going to grok floating point numbers in exponential notation.
So the usual trick is to rename them into something that will sort.
Are there any positive exponents or only negative ones? Any negative numbers or only positive ones? What do they look like?
Last edited by Corona688; 12-05-2012 at 11:33 AM..
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LEARN ABOUT DEBIAN
g_principal
g_principal(1) GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c g_principal(1)
NAME
g_principal - calculates axes of inertia for a group of atoms
VERSION 4.5.4-dev-20110404-bc5695c
SYNOPSIS
g_principal -f traj.xtc -s topol.tpr -n index.ndx -a1 axis1.dat -a2 axis2.dat -a3 axis3.dat -om moi.dat -[no]h -[no]version -nice int -b
time -e time -dt time -tu enum -[no]w -[no]foo
DESCRIPTION
g_principal calculates the three principal axes of inertia for a group of atoms.
FILES
-f traj.xtc Input
Trajectory: xtc trr trj gro g96 pdb cpt
-s topol.tpr Input
Structure+mass(db): tpr tpb tpa gro g96 pdb
-n index.ndx Input, Opt.
Index file
-a1 axis1.dat Output
Generic data file
-a2 axis2.dat Output
Generic data file
-a3 axis3.dat Output
Generic data file
-om moi.dat Output
Generic data file
OTHER OPTIONS
-[no]hno
Print help info and quit
-[no]versionno
Print version info and quit
-nice int 19
Set the nicelevel
-b time 0
First frame (ps) to read from trajectory
-e time 0
Last frame (ps) to read from trajectory
-dt time 0
Only use frame when t MOD dt = first time (ps)
-tu enum ps
Time unit: fs, ps, ns, us, ms or s
-[no]wno
View output .xvg, .xpm, .eps and .pdb files
-[no]foono
Dummy option to avoid empty array
SEE ALSO
gromacs(7)
More information about GROMACS is available at <http://www.gromacs.org/>.
Mon 4 Apr 2011 g_principal(1)