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55.. |title | replace :: diffpy.structure documentation
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7- diffpy.structure - Crystal structure container and parsers for structure formats..
7+ diffpy.structure - Crystal structure container and parsers for structure formats.
88
99| Software version |release|.
1010| Last updated |today|.
1111
12+ The diffpy.structure package provides objects for storing atomic
13+ coordinates, displacement parameters and other crystal structure data.
14+ diffpy.structure supports import and export of structure data in several
15+ structure formats such as CIF, PDB, xyz. It provides conversion
16+ between fractional and absolute Cartesian coordinates, functions for
17+ symmetry expansion from asymmetric unit and generation of symmetry
18+ constraints for atom positions and displacement parameters. diffpy.structure
19+ includes definitions of all space groups in over 500 symmetry settings.
20+
1221=======
1322Authors
1423=======
1524
16- diffpy.structure is developed by Billinge Group
17- and its community contributors.
25+ diffpy.structure is developed by members of the Billinge Group at
26+ Columbia University and at Brookhaven National Laboratory including
27+ Pavol Juhás, Christopher L. Farrow, Xiaohao Yang, Simon J.L. Billinge.
1828
1929For a detailed list of contributors see
2030https://github.com/diffpy/diffpy.structure/graphs/contributors.
2131
32+ Acknowledgments
33+ ===============
34+
35+ Space group codes in *spacegroupmod.py * and *mmlibspacegroups.py *
36+ originate from the pymmlib project, http://pymmlib.sourceforge.net.
37+ Less common settings of space groups were generating using the
38+ Computational Crystallography Toolbox,
39+ http://cctbx.sourceforge.net.
40+
41+
42+ .. index :: citation, reference
43+
44+ Reference
45+ =========
46+
47+ If you use this program for a scientific research that leads
48+ to publication, we ask that you acknowledge use of the program
49+ by citing the following paper in your publication:
50+
51+ P. Juhás, C. L. Farrow, X. Yang, K. R. Knox and S. J. L. Billinge,
52+ `Complex modeling: a strategy and software program for combining
53+ multiple information sources to solve ill posed structure and
54+ nanostructure inverse problems
55+ <http://dx.doi.org/10.1107/S2053273315014473> `__,
56+ *Acta Crystallogr. A * **71 **, 562-568 (2015).
57+
2258============
2359Installation
2460============
@@ -29,6 +65,7 @@ file included with the distribution.
2965=================
3066Table of contents
3167=================
68+
3269.. toctree ::
3370 :titlesonly:
3471
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