ncdist 1.1.0 Release of 7 July 2019 aligned to LatticeRepLib
Pre-releasencdist -- Niggli Cone Distance utilities
With S6 and D7 Support
Herbert J. Bernstein and Lawrence C. Andrews
Version 1.1.0 07 Jun 2019
yayahjb@gmail.com
ncdist is a package of two utilities built on the Niggli-Cone cell distance discussed in
[Andrews, L. C., Bernstein, H. J. (2014). "The geometry of Niggli reduction: BGAOL --
embedding Niggli reduction and analysis of boundaries". J. Appl. Cryst.
47(1), 346 -- 359.] which provides a sensitive and reliable metric for the distance between
crystallographic unit cells. Subsequent work has shown that similar distances can be
computed more efficiently based on Selling reduction which is the basis for Delaunay
reduction [Andrews, L. C., Bernstein, H. J. and Sauter, N. K. (2019). "Selling reduction
versus Niggli reduction for crystallographic lattices". Acta Cryst. A75(1), 115 -- 120.]
[Andrews, L. C., Bernstein, H. J. and Sauter, N. K. (2019). "A space for lattice
representation and clustering". Acta Cryst. A75(3), 593 -- 599. Four shell command line
programs, ncdist, d7dist, s6dist_app, and cs6dist_app are provided as well as
a shared libraries, rcpp_ncdist (librcpp_ncdist.so), rcpp_d7dist (librcpp_d7dist.so),
rcpp_s6dist (librcpp_s6dist.so), and rcpp_cs6dist (librcpp_cs6dist.so), for use from R.
The 1.1.0 release of 7 Jun 2019 has been refactored to use code from L. C. Andrews
Lattice Representation Library (https://github.com/duck10/LatticeRepLib.git) with
changes to adapt to the conventions of the ncdist code.
Work on the upgrade to version 1.1.0 has been supported in part by funding from the US
Department of Energy Offices of Biological and Environmental Research and of Basic Energy
Sciences (grant No. DE-AC02-98CH10886 ; grant No. E-SC0012704); U.S. National Institutes
of Health (grant No. P41RR012408; grant No. P41GM103473; grant No. P41GM111244; and grant
No. R01GM117126 ); Dectris, Ltd.