AtomInfo - Scattering factors etc. for ANSI C

Ralf W. Grosse-Kunstleve

Compilation:

cc -O -o atominfo -DSTAND_ALONE atominfo.c -lm
Usage:
usage: atominfo [-IT92|WK95] [-ExactLabel] [-Anomalous] [-AnomalousHenke] AtomLabel
                [Start_sinTovL [End_sinTovL [StepSize]]]
References:
IT92
International Tables for Crystallography, Volume C 1992, Table 6.1.1.4 (pp. 500-502)
WK95
Waasmaier & Kirfel; Acta Cryst. (1995), A51, 416-431.

ftp://wrzx02.rz.uni-wuerzburg.de/pub/local/Crystallography/sfac.dat
Element names and atomic weights
CRC Handbook of Chemistry & Physics, 63rd edition, 1982-1983
CRC Handbook of Chemistry & Physics, 70th edition, 1989-1990
Atom radii
Inorganic Crystal Structure Database (ICSD) User's Manual 1986
Bond Scattering Lengths and cross-sections (Added V. Favre-Nicolin 14Sep2000)
            Neutron News, Vol. 3, No. 3, 1992, pp. 29-37.
           http://www.ncnr.nist.gov/resources/n-lengths/list.html

Anomalous Scattering Factors: (taken from the DABAX database)


For more detailed references open atominfo.h.

Concise documentation:

Missing. Sorry.
Example 1:
% atominfo Si

14 "Si" "silicon" 28.086
Scattering Factor Label (IT92): "Si"
  IT92-CAA a1 b1 a2 b2 a3 b3 a4 b4 c
    6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.541 81.6937 1.1407
Scattering Factor Label (WK95): "Si"
  WK95-CAA a1 b1 a2 b2 a3 b3 a4 b4 a5 b5 c
    5.27533 2.63134 3.19104 33.7307 1.51151 0.081119 1.35685 86.2886 2.51911 1.17009 0.145073
Atom Radius 1.34 "Si"
Example 2:
% atominfo C 0 1 0.05

6 "C" "carbon" 12.011
Scattering Factor Label (IT92): "C"
  IT92-CAA a1 b1 a2 b2 a3 b3 a4 b4 c
    2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 0.2156
Scattering Factor Label (WK95): "C"
  WK95-CAA a1 b1 a2 b2 a3 b3 a4 b4 a5 b5 c
    2.65751 14.7808 1.07808 0.776775 1.49091 42.0868 -4.24107 -0.000294 0.713791 0.239535 4.29798
Atom Radius 0.86 "C"
   stol     IT92     WK95
  0.000    5.999    5.997
  0.050    5.749    5.749
  0.100    5.108    5.110
  0.150    4.310    4.310
  0.200    3.560    3.557
  0.250    2.950    2.949
  0.300    2.494    2.497
  0.350    2.171    2.173
  0.400    1.948    1.947
  0.450    1.794    1.791
  0.500    1.686    1.683
  0.550    1.604    1.603
  0.600    1.537    1.539
  0.650    1.479    1.483
  0.700    1.425    1.430
  0.750    1.373    1.377
  0.800    1.321    1.324
  0.850    1.270    1.271
  0.900    1.218    1.218
  0.950    1.167    1.166
  1.000    1.115    1.113
Source code:
atominfo.c
atominfo.h

Copyright Notice

AtomInfo (c) 1994-96 Ralf W. Grosse-Kunstleve

Permission to use and distribute this software and its documentation for noncommercial use and without fee is hereby granted, provided that the above copyright notice appears in all copies and that both that copyright notice and this permission notice appear in the supporting documentation. It is not allowed to sell this software in any way. This software is not in the public domain.

IF YOU COPY AND/OR USE THIS SOFTWARE, YOU AGREE THAT THE SOFTWARE IS FURNISHED ON AN "AS IS" BASIS AND THAT THE AUTHOR IN NO WAY WARRANTS THE SOFTWARE OR ANY OF ITS RESULTS AND IS IN NO WAY LIABLE FOR ANY USE YOU MAKE OF THE SOFTWARE. 


Ralf W. Grosse-Kunstleve <rwgk@laplace.csb.yale.edu>