Compilation:
cc -O -o atominfo -DSTAND_ALONE atominfo.c -lm
Usage:
usage: atominfo [-IT92|WK95] [-ExactLabel] AtomLabel [Start_sinTovL [End_sinTovL [StepSize]]]References:
IT92
WK95
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
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