Index

Modulated structures dictionary (msCIF) version 3.2.1

_atom_site_occ_special_func.crenel_w

Definition:

   

   _atom_site_occ_special_func_crenel_ items are the adjustable
   parameters of a crenel function.

   An occupational crenel function along the internal space is
   defined as follows:
            p(x4)=1   if x4 belongs to the interval [c-w/2,c+w/2]
            p(x4)=0   if x4 is outside the interval [c-w/2,c+w/2],
   where x4 is the internal coordinate, c is the centre of the
   function in internal space and w is its width. The use of this
   function is restricted to one-dimensional modulated structures.
   For more details, see the manual for JANA2006 (Petricek, Dusek 
      & Palatinus, 2014)

      References: Petricek, V., Dusek, M. & Palatinus, L. (2014).
              Z. Kristallogr. 229(5), 345-352.  DOI 10.1515/zkri-2014-1737     
              Crystallographic Computing System JANA2006: General features

              Petricek, V., Eigner, V., Dusek, M. & Cejchan, A. (2016). Z. 
              Kristallogr. 231(5), 301-312. DOI 10.1515/zkri-2015-1913 
              Discontinuous modulation functions and their application for 
              analysis of modulated structures with the computing system JANA2006

Type: Real

Category:
atom_site_occ_special_func