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isaacs-2.4-1.fc16 RPM for i386

From SourceForge / i / is / isaacs / Linux / v2.4 / Fedora16

Name: isaacs Distribution: Unknown
Version: 2.4 Vendor: Sébastien Le Roux
Release: 1.fc16 Build date: Tue Feb 21 21:41:56 2012
Group: Productivity/Scientific/Physics Build host: slook.laplacieuse.fr
Size: 2860702 Source RPM: isaacs-2.4-1.fc16.src.rpm
Packager: Dr. Sébastien Le Roux <sebastien.leroux@ipcms.unistra.fr>
Url: http://isaacs.sourceforge.net/
Summary: Interactive Structure Analysis of Amorphous and Crystalline Systems I.S.A.A.C.S.
Interactive Structure Analysis of Amorphous and Crystalline Systems I.S.A.A.C.S.
is a computer program dedicated to the study of the structural properties of materials and or molecules generated using computer simulations.
A wide number of calculations are available:
   *  Radial Distribution Functions RDF (x-ray and neutron)
          o Neutrons and X-rays total RDFs
          o Partial RDFs
          o Bathia-Thornton RDFs [a]

    * Simulation of neutron and X-ray scattering Structure Factors
          o Total structure factors S(q)
          o Partial S(q):
                + Faber-Ziman [b] partial S(q)
                + Ashcroft-Langreth [c, d, e] partial S(q)
                + Bathia-Thornton [f] partial S(q)

    * Bond properties
          o Coordination numbers
          o Structural environments distribution
          o Bond lengths distribution for the first coordination sphere

    * Angles distribution
          o Bond angles distribution
          o Diehdral angles distribution

    * Ring statistics analysis
          o Choice on the chemical species used to initiate the search.
          o Possibilty to look only for ABAB rings.
          o Choice on the nature of the rings to look for:
                + All closed paths in the box
                + King's rings [g, h]
                + Guttman's rings [i]
                + Primitive rings [j, k, l].
                + Strong rings [k].

    * Spherical harmonics as local order parameter
          o Average for each chemical species
          o Average for a user-specified structural environment

    * Bond valence
          o Average for each chemical species
          o Average for a user-specified structural environment

    * Mean Square Displacement MSD
          o Atomic species MSD
          o Directional MSD (x, y, z, xy, xz, yz)
          o Drift of the center of mass

a
    P. Salmon.
    J. Non-Cryst. Solids.., 353:2959-2974, (2007).
b
    T. E. Faber and Ziman J. M.
    Phil. Mag., 11(109):153-173 (1965).
c
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 156(3):685-692 (1967).
d
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 159(3):500-510 (1967).
e
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 166(3):934 (1968).
f
    A. B. Bhatia and D. E. Thornton.
    Phys. Rev. B, 2(8):3004-3012 (1970).
g
    S. V. King.
    Nature, 213:1112 (1967).
h
    D. S. Franzblau.
    Phys. Rev. B, 44(10):4925-4930 (1991).
i
    L. Guttman.
    J. Non-Cryst. Solids., 116:145-147 (1990).
j
    K. Goetzke and H. J. Klein.
    J. Non-Cryst. Solids., 127:215-220 (1991).
k
    X. Yuan and A. N. Cormack.
    Comp. Mat. Sci., 24:343-360 (2002).
l
    F. Wooten.
    Acta Cryst. A, 58(4):346-351 (2002).

Provides

Requires

License

GPLv3

Files

/etc/bash_completion.d
/etc/bash_completion.d/isaacs
/usr/bin/isaacs
/usr/share/applications/isaacs.desktop
/usr/share/bash-completion
/usr/share/bash-completion/isaacs
/usr/share/doc/isaacs
/usr/share/doc/isaacs/AUTHORS
/usr/share/doc/isaacs/COPYING
/usr/share/doc/isaacs/ChangeLog
/usr/share/doc/isaacs/README
/usr/share/isaacs
/usr/share/isaacs/examples
/usr/share/isaacs/examples/Au-FCC
/usr/share/isaacs/examples/Au-FCC.ipf
/usr/share/isaacs/examples/Au-FCC/au-cart.xyz
/usr/share/isaacs/examples/C60
/usr/share/isaacs/examples/C60.ipf
/usr/share/isaacs/examples/C60/c60-cart.pdb
/usr/share/isaacs/examples/GeS2-l
/usr/share/isaacs/examples/GeS2-l/ges2-cart.xyz
/usr/share/isaacs/examples/README
/usr/share/isaacs/examples/Ru-HCP
/usr/share/isaacs/examples/Ru-HCP.ipf
/usr/share/isaacs/examples/Ru-HCP/ru-frac.xyz
/usr/share/isaacs/examples/Si-FCC
/usr/share/isaacs/examples/Si-FCC.ipf
/usr/share/isaacs/examples/Si-FCC/si-frac.xyz
/usr/share/isaacs/examples/SiO2-g
/usr/share/isaacs/examples/SiO2-g/sio2-cart.chem3d
/usr/share/isaacs/examples/gSiO2.ipf
/usr/share/isaacs/examples/lGeS2.ipf
/usr/share/isaacs/isaacs-completion.sh
/usr/share/isaacs/isaacs.desktop
/usr/share/isaacs/isaacs.glade
/usr/share/isaacs/isaacs.gui
/usr/share/isaacs/pixmaps
/usr/share/isaacs/pixmaps/angles.png
/usr/share/isaacs/pixmaps/bd.png
/usr/share/isaacs/pixmaps/cedit.png
/usr/share/isaacs/pixmaps/dang.png
/usr/share/isaacs/pixmaps/dbd.png
/usr/share/isaacs/pixmaps/dbv.png
/usr/share/isaacs/pixmaps/dgrfft.png
/usr/share/isaacs/pixmaps/dmsd.png
/usr/share/isaacs/pixmaps/drdf.png
/usr/share/isaacs/pixmaps/drings.png
/usr/share/isaacs/pixmaps/dskopt.png
/usr/share/isaacs/pixmaps/dsp.png
/usr/share/isaacs/pixmaps/dsqdebye.png
/usr/share/isaacs/pixmaps/dsqfft.png
/usr/share/isaacs/pixmaps/gr.png
/usr/share/isaacs/pixmaps/isaacs.ico
/usr/share/isaacs/pixmaps/isaacs.png
/usr/share/isaacs/pixmaps/logo.png
/usr/share/isaacs/pixmaps/molecule.png
/usr/share/isaacs/pixmaps/msd.png
/usr/share/isaacs/pixmaps/pdf.png
/usr/share/isaacs/pixmaps/png.png
/usr/share/isaacs/pixmaps/ring.png
/usr/share/isaacs/pixmaps/settings.png
/usr/share/isaacs/pixmaps/setup.png
/usr/share/isaacs/pixmaps/sph.png
/usr/share/isaacs/pixmaps/sq.png
/usr/share/isaacs/pixmaps/svg.png
/usr/share/isaacs/pixmaps/void.png


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Fabrice Bellet, Sat Nov 15 23:17:01 2014