Package: isaacs Version: 2.10 Architecture: amd64 Maintainer: Sébastien Le Roux Installed-Size: 2808 Depends: libc6 (>= 2.14), libcairo2 (>= 1.4.10), 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), libxml2 (>= 2.7.4) Filename: ./amd64/isaacs_2.10_amd64.deb Size: 784032 MD5sum: 37e24160101f50e1507d6b76396371ee SHA1: d412d09a3bd42fbc7f5d1f5ffb500a7c4303229d SHA256: dbb0cae81927066ba817260e207753c3d35a9fe6e12f7e3f8aa15f1978c47099 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: 2850 Depends: libc6 (>= 2.4), libcairo2 (>= 1.4.10), 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), libxml2 (>= 2.7.4) Filename: ./i386/isaacs_2.10_i386.deb Size: 779970 MD5sum: e5d220eca69d3a0f49aff3563a6a3a33 SHA1: 9da47e67e2814b9f6a3e5f13d07290c38d6de7bd SHA256: 8a9ad07bc0b78327503c9afd35f95ed9245cd655690e2b81177d77866f5d8e9a 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).