Index

Modulated structures dictionary (msCIF) version 3.2.1

Category ATOM_SITE_DISPLACE_ORTHO

Parent category:
MS_GROUP

Definition:

   
 
      Data items in the ATOM_SITE_DISPLACE_ORTHO category record
      details about the orthogonalized functions defined to solve 
      correlation problems during the refinement of displacive 
      modulations when the atomic domain of a given atom is restricted 
      by a Crenel function. The functions are constructed selecting 
      Fourier harmonics until the desired degree of orthogonality and
      completeness is reached (see
      _atom_site_occ_special_func.crenel_ortho_eps). 
      In the case of rigid groups, items in this category would only 
      include the translational part of the modulation. The rotational 
      part would appear in a separate list of items belonging to the
      ATOM_SITE_ROT_ORTHO category. 

      Notice that the global results could also be expressed (losing 
      information) using the data items defined in the categories 
      ATOM_SITE_DISPLACE_FOURIER and ATOM_SITE_DISPLACE_FOURIER_PARAM.

Category is of type Loop