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File debian.control of Package ISAACS

Source: isaacs
Section: physics
Priority: extra
Maintainer: Sébastien Le Roux <isaacs.program@gmail.com>
Build-Depends: libgtk2.0-dev (>= 2.12), libcairo2-dev, libxml2-dev, debhelper (>= 7.0.50~), autotools-dev, gcc, gfortran, libgfortran3, desktop-file-utils, libgtk2.0-bin
Standards-Version: 3.8.4
Homepage: <http://isaacs.sourceforge.net>

Package: isaacs
Architecture: any
Depends: ${shlibs:Depends}, ${misc:Depends}
Description: "Interactive Structure Analysis of Amorphous and Crystalline Systems I.S.A.A.C.S."
 ISAACS is a computer program dedicated to the study of the structural properties of 3D models
 of materials (liquid, glass, crystal) and isolated 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).

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