Index

Modulated structures dictionary (msCIF) version 3.2.1

Category ATOM_SITE_ROT_ORTHO

Parent category:
MS_GROUP

Definition:

   

      Data items in the ATOM_SITE_ROT_ORTHO category record
      details about the orthogonalized functions defined to solve 
      correlation problems during the refinement of displacive 
      modulations when the 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 rotational part of the modulation. 

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

Category is of type Loop