Forthcoming article in Acta Crystallographica Section A Foundations and Advances
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Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.en-gbCopyright (c) 2016 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttp://journals.iucr.orgurn:issn:0108-7673Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.text/htmlActa Crystallographica Section A Foundations and Advancestextdaily12002-01-01T00:00+00:00med@iucr.orgActa Crystallographica Section A Foundations and AdvancesCopyright (c) 2016 International Union of Crystallographyurn:issn:0108-7673Forthcoming article in Acta Crystallographica Section A Foundations and Advanceshttp://journals.iucr.org/logos/rss10a.gif
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Still imageA topological coordinate system for the diamond cubic grid
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Diamond cubic grid is one of the usual cubic crystal structures. The Voronoi cells are triakis truncated tetrahedra having four hexagon and 12 triangle faces, 30 edges and 16 vertices. In this paper a symmetric coordinate system is presented that allows one to address not only the voxels, but the faces, edges and vertices between them. In this way, not only volumes, but surfaces, or paths containing edges can be easily described and visualized.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Lidija Čomić et al.doi:10.1107/S2053273316011700International Union of CrystallographyDiamond cubic grid is one of the usual cubic crystal structures. The Voronoi cells are triakis truncated tetrahedra having four hexagon and 12 triangle faces, 30 edges and 16 vertices. In this paper a symmetric coordinate system is presented that allows one to address not only the voxels, but the faces, edges and vertices between them. In this way, not only volumes, but surfaces, or paths containing edges can be easily described and visualized.enDIAMOND CUBIC GRID; TOPOLOGICAL COORDINATE SYSTEM; TOPOLOGICAL OPERATIONS; ABSTRACT CELL COMPLEXES; NON-TRADITIONAL THREE-DIMENSIONAL GRIDSDiamond cubic grid is one of the usual cubic crystal structures. The Voronoi cells are triakis truncated tetrahedra having four hexagon and 12 triangle faces, 30 edges and 16 vertices. In this paper a symmetric coordinate system is presented that allows one to address not only the voxels, but the faces, edges and vertices between them. In this way, not only volumes, but surfaces, or paths containing edges can be easily described and visualized.text/htmlA topological coordinate system for the diamond cubic gridtextThe complete classification of five-dimensional Dirichlet–Voronoi polyhedra of translational lattices
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Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733 et al.doi:International Union of Crystallographyentext/htmlThe complete classification of five-dimensional Dirichlet–Voronoi polyhedra of translational latticestextMiniaturized beamsplitters realized by X-ray waveguides
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Miniaturized X-ray beamsplitters based on lithographic waveguide channels have been fabricated and tested. Numerical simulations of beam propagation and splitting by finite difference calculations have been confirmed by near-field reconstructions from the measured far-field interference pattern, using an error reduction algorithm. The device enables novel nano-interferometric and off-axis holography applications.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Hoffmann-Urlaub and Saldittdoi:10.1107/S205327331601144XInternational Union of CrystallographyMiniaturized X-ray beamsplitters based on lithographic waveguide channels have been fabricated and tested. Numerical simulations of beam propagation and splitting by finite difference calculations have been confirmed by near-field reconstructions from the measured far-field interference pattern, using an error reduction algorithm. The device enables novel nano-interferometric and off-axis holography applications.enX-RAY WAVEGUIDES; X-RAY INTERFEROMETRY; PHASE RETRIEVAL; COHERENCE; COHERENT IMAGINGMiniaturized X-ray beamsplitters based on lithographic waveguide channels have been fabricated and tested. Numerical simulations of beam propagation and splitting by finite difference calculations have been confirmed by near-field reconstructions from the measured far-field interference pattern, using an error reduction algorithm. The device enables novel nano-interferometric and off-axis holography applications.text/htmlMiniaturized beamsplitters realized by X-ray waveguidestextHow to name and order convex polyhedra
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A method is suggested to build a digital name for any convex polyhedron by using the adjacency matrix of its edge graph and vice versa. Thus, the problem of how to discern and order the overwhelming majority of combinatorially asymmetric (i.e. primitive triclinic) polyhedra is solved.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Yury L. Voytekhovskydoi:10.1107/S2053273316010846International Union of CrystallographyA method is suggested to build a digital name for any convex polyhedron by using the adjacency matrix of its edge graph and vice versa. Thus, the problem of how to discern and order the overwhelming majority of combinatorially asymmetric (i.e. primitive triclinic) polyhedra is solved.enCONVEX POLYHEDRA; ADJACENCY MATRIX; DIGITAL NAME; ORDERING; COMBINATORIAL ASYMMETRYA method is suggested to build a digital name for any convex polyhedron by using the adjacency matrix of its edge graph and vice versa. Thus, the problem of how to discern and order the overwhelming majority of combinatorially asymmetric (i.e. primitive triclinic) polyhedra is solved.text/htmlHow to name and order convex polyhedratextMathematical Stereochemistry. By Shinsaku Fujita. De Gruyter, 2015. Pp. XVIII + 437. Price EUR 129.95, USD 182.00, GBP 97.99. ISBN 978-3-11-036669-3.
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Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Gregory Chirikjiandoi:International Union of CrystallographyenBOOK REVIEW; MATHEMATICAL STEREOCHEMISTRYtext/htmlMathematical Stereochemistry. By Shinsaku Fujita. De Gruyter, 2015. Pp. XVIII + 437. Price EUR 129.95, USD 182.00, GBP 97.99. ISBN 978-3-11-036669-3.textImproving the efficiency of molecular replacement by utilizing a new iterative transform phasing algorithm
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An iterative transform algorithm is proposed to improve the conventional molecular-replacement method for solving the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Hongxing He et al.doi:10.1107/S2053273316010731International Union of CrystallographyAn iterative transform algorithm is proposed to improve the conventional molecular-replacement method for solving the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented.enMOLECULAR REPLACEMENT; HYBRID INPUT-OUTPUT ALGORITHM; AB INITIO PHASING; PROTEIN CRYSTALLOGRAPHYAn iterative transform algorithm is proposed to improve the conventional molecular-replacement method for solving the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented.text/htmlImproving the efficiency of molecular replacement by utilizing a new iterative transform phasing algorithmtextIndirect Fourier transform in the context of statistical inference
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The indirect Fourier transform is discussed in the context of complementary statistical inference frameworks in order to determine a solution objectively, which then allows one to automate model-free analysis of small-angle scattering data. Modern machine-learning methods are used to obtain the most robust solution.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Michael Muthig et al.doi:10.1107/S2053273316009657International Union of CrystallographyThe indirect Fourier transform is discussed in the context of complementary statistical inference frameworks in order to determine a solution objectively, which then allows one to automate model-free analysis of small-angle scattering data. Modern machine-learning methods are used to obtain the most robust solution.enINDIRECT FOURIER TRANSFORM (IFT); BAYESIAN STATISTICAL INFERENCE; MODEL SELECTION; FREQUENTIST STATISTICAL INFERENCEThe indirect Fourier transform is discussed in the context of complementary statistical inference frameworks in order to determine a solution objectively, which then allows one to automate model-free analysis of small-angle scattering data. Modern machine-learning methods are used to obtain the most robust solution.text/htmlIndirect Fourier transform in the context of statistical inferencetextOn representing rotations by Rodrigues parameters in non-orthonormal reference systems
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Vectorial parameterizations of proper rotations in three-dimensional space are generalized so the parameters are directly linked to non-orthonormal bases of crystal lattices or to frames with redundant crystallographic axes.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733A. Morawiecdoi:10.1107/S2053273316009426International Union of CrystallographyVectorial parameterizations of proper rotations in three-dimensional space are generalized so the parameters are directly linked to non-orthonormal bases of crystal lattices or to frames with redundant crystallographic axes.enLATTICES; ROTATION REPRESENTATION; RODRIGUES PARAMETERS; QUATERNIONS; FRAMESVectorial parameterizations of proper rotations in three-dimensional space are generalized so the parameters are directly linked to non-orthonormal bases of crystal lattices or to frames with redundant crystallographic axes.text/htmlOn representing rotations by Rodrigues parameters in non-orthonormal reference systemstextThe crystallographic chameleon: when space groups change skin
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Alternative settings of space groups are explored: what they are, why they can be useful and how to obtain them.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Nespolo and Aroyodoi:10.1107/S2053273316009293International Union of CrystallographyAlternative settings of space groups are explored: what they are, why they can be useful and how to obtain them.enSPACE GROUPS; AXIAL SETTING; HERMANN-MAUGUIN SYMBOLSAlternative settings of space groups are explored: what they are, why they can be useful and how to obtain them.text/htmlThe crystallographic chameleon: when space groups change skintext