Package: isaacs Version: 2.10 Architecture: amd64 Maintainer: Sébastien Le Roux Installed-Size: 2812 Depends: libatk1.0-0 (>= 1.12.4), libc6 (>= 2.14), libcairo2 (>= 1.4.10), libfontconfig1 (>= 2.11), libfreetype6 (>= 2.2.1), libgcc1 (>= 1:4.0), libgdk-pixbuf2.0-0 (>= 2.22.0), libgfortran3 (>= 4.6), libglib2.0-0 (>= 2.16.0), libgtk2.0-0 (>= 2.14.0), libpango-1.0-0 (>= 1.14.0), libpangocairo-1.0-0 (>= 1.14.0), libpangoft2-1.0-0 (>= 1.14.0), libquadmath0 (>= 4.6), libxml2 (>= 2.7.4) Filename: ./amd64/isaacs_2.10_amd64.deb Size: 790104 MD5sum: 76b2b1730fd64051a12c9640584d7f0d SHA1: 7579d74ea133837a71c7147b20248d20087d0f5b SHA256: 10969a553a25776981753eaf963ab25301fb2d162492f793e4c5c907115283f3 Section: physics Priority: extra Homepage: 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). Package: isaacs Version: 2.10 Architecture: i386 Maintainer: Sébastien Le Roux Installed-Size: 2882 Depends: libatk1.0-0 (>= 1.12.4), libc6 (>= 2.4), libcairo2 (>= 1.4.10), libfontconfig1 (>= 2.11), libfreetype6 (>= 2.2.1), libgcc1 (>= 1:4.0), libgdk-pixbuf2.0-0 (>= 2.22.0), libgfortran3 (>= 4.6), libglib2.0-0 (>= 2.16.0), libgtk2.0-0 (>= 2.14.0), libpango-1.0-0 (>= 1.14.0), libpangocairo-1.0-0 (>= 1.14.0), libpangoft2-1.0-0 (>= 1.14.0), libquadmath0 (>= 4.6), libxml2 (>= 2.7.4) Filename: ./i386/isaacs_2.10_i386.deb Size: 794120 MD5sum: b701bb541ca3410c560928afc22562e7 SHA1: 5de6aa6e4ffbfc9beb33dd460061913337174e64 SHA256: edaa7de745fd1ab829f6d510a574dc1595abea9546ede00f0f65ed6a27d0ad87 Section: physics Priority: extra Homepage: 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). Package: isaacs-dbgsym Source: isaacs Version: 2.10 Auto-Built-Package: debug-symbols Architecture: amd64 Maintainer: Sébastien Le Roux Installed-Size: 390 Depends: isaacs (= 2.10) Filename: ./amd64/isaacs-dbgsym_2.10_amd64.deb Size: 331954 MD5sum: 685634aa8b1cd6e7bfab149b647172e6 SHA1: 0ea07ea1c28672e50a449f3899c7239b9b99540d SHA256: 72fbf3a08ad43d29e355d3433ea77aed0bc27b2ea38ec255840957b95660a17d Section: debug Priority: extra Homepage: Description: Debug symbols for isaacs Build-Ids: e06859ad196b7ca4fc504d1888d057fd6d36a608 Package: isaacs-dbgsym Source: isaacs Version: 2.10 Auto-Built-Package: debug-symbols Architecture: i386 Maintainer: Sébastien Le Roux Installed-Size: 324 Depends: isaacs (= 2.10) Filename: ./i386/isaacs-dbgsym_2.10_i386.deb Size: 276888 MD5sum: accb0f627c2d2de4e65a4b947049889a SHA1: 54947bfb5f9c7498ac6defe87425fab1ed4ed81e SHA256: da90ebe5c73541da81fcb0825eb822cc7d6f52a56dfb69fdc217dccf93227eea Section: debug Priority: extra Homepage: Description: Debug symbols for isaacs Build-Ids: 7906049114665afa9b7e4ef5e45c16c4df281855