FULL MATRIX LEAST SQUARES AND GENERAL FOURIER PROGRAMS FOR THE CONTROL DATA CORPORATION 1604 (CRYSTALLOGRAPHIC REFINEMENT),
Abstract
The over-all purpose of this program is speed, versatility, and convenience in the refinement stages of a crystal structure analysis. The least squares feature will refine either the dif ferce Patterson function or the difference electron density function by solving the full ma trix or the diagonal matrix approximation. It will operate on most space groups triclinic through orthorhombic although higher symmetry may be incorporated into an asymmetric unit of orthorhombic or lower symmetry. For convenience, the refinement aspects of the program are com plimented by the automatic, in-memory availabili ty of bond distances and angles, ellipsoids of vibration, and directly contourable Fourier and difference Fourier maps. In addition, various functions indicating the degrees of refinement are calculated. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 17, 1963
- Accession Number
- AD0412735
Entities
People
- F.a. Muller
- R.a. Jacobson
Organizations
- Princeton University